diff --git "a/UltraFlow/data/chembl/Q9Y233/visualize_dir/total_vs.sdf" "b/UltraFlow/data/chembl/Q9Y233/visualize_dir/total_vs.sdf" new file mode 100644--- /dev/null +++ "b/UltraFlow/data/chembl/Q9Y233/visualize_dir/total_vs.sdf" @@ -0,0 +1,125505 @@ + + OpenBabel12012218223D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 7.1259 6.7890 42.9115 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.4237 8.0619 43.3411 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0429 8.7566 42.0599 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0550 9.8427 42.3812 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6067 10.5330 41.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5954 9.9767 40.0896 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0886 10.7047 38.9920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6497 12.0109 39.2100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7802 12.5864 40.3850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1203 11.8293 41.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9698 12.3997 42.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3440 11.8715 44.0358 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.9922 12.4417 45.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2017 12.0792 46.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5614 12.9571 47.2938 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1486 13.9064 46.5009 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4238 13.6108 45.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1557 14.3464 44.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6672 15.4821 44.0836 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5071 13.6606 42.9084 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 13 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 20 11 1 0 0 0 0 + 20 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 5.0363 17.3899 40.5537 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0106 16.8946 40.7705 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9079 15.4507 40.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1281 14.6654 41.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1530 15.0454 42.9832 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1252 13.2125 41.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7780 12.6982 40.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9503 11.4662 40.6401 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5164 11.1301 41.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3653 9.4387 42.2249 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5626 12.1126 42.4308 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8463 11.7890 43.6112 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7581 12.0955 44.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1640 11.3767 45.4037 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2023 11.7946 46.5530 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3357 12.9116 47.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0284 13.0117 48.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9142 13.9309 46.4137 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0319 13.4357 45.0964 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1983 13.4557 39.7069 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6641 13.1024 38.5840 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1156 14.4542 38.0503 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.2208 14.5222 37.5111 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2327 14.7689 36.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7829 13.8716 35.4054 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1740 14.4355 33.6839 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.6548 15.9282 33.5306 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1149 16.2288 34.1581 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9415 15.3579 35.1634 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3267 15.5590 38.9391 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2481 14.9674 39.7073 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 19 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 31 1 0 0 0 0 + 20 7 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 1 0 0 0 + 22 21 1 0 0 0 0 + 22 30 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 24 1 0 0 0 0 + 31 30 1 1 0 0 0 + 31 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + 4.4288 11.3829 36.5828 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1726 12.2260 37.3916 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1780 12.1072 38.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5982 10.9724 39.3095 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9127 10.9166 40.5273 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4080 11.8639 41.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6896 11.6246 42.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3660 10.6948 43.4774 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9365 11.1504 44.9229 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.8565 10.8138 46.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7042 11.2790 47.3443 N 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2742 10.1680 46.5322 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6188 11.9384 44.8257 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.4181 12.9990 45.8191 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2011 13.7767 45.9907 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4285 12.3431 43.5767 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8536 12.9199 40.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3466 13.9570 41.3643 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7838 15.0282 40.7789 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7008 14.9446 39.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7303 15.5216 38.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6844 16.9666 39.0913 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6814 15.9233 37.7161 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2867 15.4642 38.6580 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0321 14.1083 38.8344 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6928 13.0651 39.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 26 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 16 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 1 0 0 0 + 10 12 2 0 0 0 0 + 10 11 1 0 0 0 0 + 13 9 1 0 0 0 0 + 13 14 1 6 0 0 0 + 14 15 2 0 0 0 0 + 16 13 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 6 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 23 21 1 0 0 0 0 + 25 20 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 17 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 39 43 0 0 1 0 0 0 0 0999 V2000 + 2.5984 18.8573 43.3794 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8401 18.3726 41.9304 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0581 17.0011 42.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8739 16.1582 43.3639 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3186 14.8747 43.4740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7675 14.2327 42.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2643 12.8954 42.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4154 12.1530 43.4677 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8811 11.0202 42.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0046 10.0454 43.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4119 10.2061 44.8033 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0992 9.2428 43.7470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1392 10.0270 43.4539 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4176 9.5637 43.4493 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0569 7.9886 43.1343 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5213 8.1994 41.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8253 9.0850 41.1586 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5915 6.8151 41.3388 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.7088 7.0085 39.8844 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.2844 5.9487 39.5758 C 0 0 0 0 0 3 0 0 0 0 0 0 + 9.6422 4.8846 40.8302 C 0 0 0 0 0 3 0 0 0 0 0 0 + 9.4483 5.0603 42.1089 C 0 0 0 0 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0 0 0 0 0 0 + 4.5775 9.7103 39.7037 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3511 10.0189 38.3241 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2822 11.3722 40.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5590 13.7608 41.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9883 13.5813 40.6492 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3524 14.4901 39.8738 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3912 15.7653 40.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7783 16.9208 39.4946 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0546 18.1271 40.0579 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7293 16.2378 38.8019 F 0 0 0 0 0 15 0 0 0 0 0 0 + 1.7063 17.1461 38.6394 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8017 16.0423 41.7411 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2860 15.0231 42.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 8 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 25 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 24 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 16 1 6 0 0 0 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37 41 0 0 0 0 0 0 0 0999 V2000 + 3.2822 18.5454 42.3998 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3420 18.0059 41.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3973 16.5680 41.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4306 15.9162 42.6943 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8747 14.5494 42.7720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0030 13.8489 41.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5450 12.5078 41.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7202 11.6317 40.6217 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4266 10.5658 41.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9235 9.5751 40.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3053 9.1141 39.4166 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9602 8.8693 40.5184 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3380 7.5581 40.0914 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.2001 6.5816 40.6945 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4341 7.1086 41.4993 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0083 6.9379 42.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0196 6.0095 43.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6743 5.7483 44.2727 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3855 6.1712 45.2965 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2937 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OpenBabel12012218223D + + 38 37 0 0 1 0 0 0 0 0999 V2000 + 3.3463 19.4454 41.7389 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5701 18.5391 40.6442 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4867 17.2670 41.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2329 16.8303 42.5850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4333 15.4937 42.9746 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8597 14.4843 42.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2748 13.0905 42.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3506 12.5103 43.5185 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8130 11.1402 43.2353 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8674 9.6994 43.2000 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6852 9.1092 42.5252 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.7469 8.9726 43.2726 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9976 9.4853 43.7417 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4967 8.6072 44.5381 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2882 6.8872 42.9788 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9190 6.7104 43.1383 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8105 7.3191 43.8545 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.1148 8.4620 43.1926 O 0 0 0 0 0 1 0 0 0 0 0 0 + 7.7333 6.3044 44.9535 O 0 0 0 0 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39.0746 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9007 11.3848 38.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9462 11.0126 37.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5953 9.8248 37.2746 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2163 12.7471 38.1200 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.7957 13.4991 37.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0421 14.8985 37.2131 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5880 15.7555 36.5733 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2205 16.6887 35.8504 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2345 16.1345 35.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7387 15.4843 36.9424 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5989 13.3809 39.3553 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8249 14.6469 41.6779 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4506 15.3085 43.2449 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8024 10.2755 45.4739 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 9 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 33 2 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 10 1 0 0 0 0 + 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45.8667 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9672 13.9501 44.6342 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1319 13.3771 44.3972 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4071 14.3394 44.0682 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.7935 12.7533 40.5606 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1423 13.7425 40.6266 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 4 27 1 0 0 0 0 + 4 3 1 1 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 5 10 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 12 27 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 25 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 18 1 6 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 28 0 0 1 0 0 0 0 0999 V2000 + 2.8590 14.2038 45.5895 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2113 13.2087 44.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0080 12.3627 44.9858 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3595 11.6392 43.9907 C 0 0 2 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7.6265 43.3518 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8825 8.5966 42.7638 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.6437 8.4393 41.3084 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3996 12.0569 42.1588 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.0069 12.3312 41.1843 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 1 0 0 0 + 4 5 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 18 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 12 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 18 1 0 0 0 0 + 23 15 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 12 1 0 0 0 0 + 24 4 1 0 0 0 0 + 25 2 1 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 21 24 0 0 1 0 0 0 0 0999 V2000 + 3.3827 14.5374 43.9995 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6596 13.4355 43.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8487 13.4642 41.8585 N 0 0 0 0 0 0 0 0 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22 24 0 0 1 0 0 0 0 0999 V2000 + 3.0088 12.0938 37.7135 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0079 13.1529 38.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3424 13.0989 39.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7926 11.8829 40.2505 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1901 11.7684 41.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7968 10.4823 42.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1232 10.3334 43.2055 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.7250 8.8634 43.6869 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9618 9.3842 44.8556 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0863 10.3255 44.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7459 10.8302 43.9791 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7488 11.2847 44.1611 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9216 11.1410 45.4283 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4948 12.3613 45.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5252 12.7822 47.3141 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0081 13.2033 44.8904 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2029 12.5184 43.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9785 12.7977 42.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4906 14.0167 41.9585 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2949 14.2053 40.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9893 15.3591 40.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2330 16.4034 40.7128 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 20 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 18 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 3 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 12 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 3.0039 15.6995 45.2012 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3569 14.5459 44.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3472 14.4704 42.9942 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8185 13.2752 42.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9293 12.4455 41.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3933 12.8317 40.3799 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3585 11.9822 39.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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9.4211 45.4837 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6285 9.8405 44.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5706 9.7201 44.1433 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1744 12.5324 44.2444 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7718 13.2802 45.2915 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 19 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 3 0 0 0 0 + 18 13 1 0 0 0 0 + 18 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 22 24 0 0 0 0 0 0 0 0999 V2000 + 3.2797 14.2226 46.8478 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6438 13.5642 45.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1970 14.1430 44.3458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7197 13.2992 43.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6716 13.2907 42.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0052 14.2619 41.2455 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9515 14.1453 39.8845 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4342 13.0371 39.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2484 12.8131 37.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6988 13.7860 37.2344 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9618 11.5284 37.5000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4081 12.8151 37.1982 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1082 12.0219 40.0313 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2740 12.2485 41.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8976 11.1372 42.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8968 11.2093 43.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5653 9.8182 44.2261 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3794 10.6636 45.5786 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5875 11.6159 44.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3972 11.8789 44.4008 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3354 12.2899 44.1256 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3479 12.4386 45.4205 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 21 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 9 1 0 0 0 0 + 12 9 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6.2025 9.1669 45.2261 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5397 9.4076 44.6137 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.3971 9.2026 43.8741 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2683 12.4407 44.1017 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9395 13.2051 45.1452 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 19 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 13 1 0 0 0 0 + 18 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 19 21 0 0 1 0 0 0 0 0999 V2000 + 3.1064 14.4056 46.0835 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5007 13.5784 44.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4329 13.9286 43.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9481 12.8852 42.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1523 12.5726 41.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7839 13.3534 40.5164 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1983 15.1389 40.7040 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9084 12.9110 39.2596 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5120 11.7733 38.9932 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0421 10.9769 40.0510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8340 11.4267 41.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2765 10.5546 42.3114 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9551 10.7806 43.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4399 9.4850 44.5360 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5478 10.3654 46.0365 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7944 11.2635 45.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6904 11.8804 45.9484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2894 11.9600 43.8997 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9146 12.3376 45.1058 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 19 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 5 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 18 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 3 0 0 0 0 + 16 15 1 0 0 0 0 + 18 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0 0 + 6.5273 11.6019 45.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4852 12.1144 45.9223 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2969 12.3993 43.6565 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8124 12.9769 44.8072 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 22 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 11 6 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 5 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 21 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 3 0 0 0 0 + 21 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 19 21 0 0 1 0 0 0 0 0999 V2000 + 3.1960 14.2124 38.5238 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5073 13.9170 39.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1960 14.7849 40.9816 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3828 14.3940 42.2748 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8575 13.1190 42.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1875 12.3037 41.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9512 12.6185 40.2259 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6456 10.9731 41.7209 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8076 10.5580 42.9613 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.1904 8.8819 42.9810 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1967 8.9473 44.4860 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5297 9.7256 44.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5135 10.1329 44.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5763 11.3963 44.0554 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7183 11.1229 45.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3471 12.2564 45.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2150 12.6069 47.3216 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8863 13.1799 45.0310 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0735 12.6264 43.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 7 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 19 2 0 0 0 0 + 6 8 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 3 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 14 1 0 0 0 0 + 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4.3191 11.5716 40.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0285 10.7635 41.6001 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1160 11.1236 42.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0349 10.0017 43.8095 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5678 10.4840 45.4013 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9351 9.7904 46.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3030 9.1690 47.4293 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4759 12.2734 43.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3027 12.6697 44.5402 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 19 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 5 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 18 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 3 0 0 0 0 + 18 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 2.9682 15.8299 43.7677 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4444 14.5300 43.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5098 14.2600 41.9954 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0263 13.0310 41.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2957 12.1228 40.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9483 12.3858 39.6217 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2013 11.4358 38.6235 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7518 10.2187 38.9232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1009 9.9556 40.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5638 8.7849 40.5005 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8748 10.9039 41.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1968 10.5874 42.5448 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8785 11.4042 43.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2563 10.7781 45.0707 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6899 12.0192 46.1072 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6963 11.9370 47.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6814 11.9205 48.6114 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3148 12.6417 43.2069 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9124 13.5972 44.0594 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 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6.1687 9.1457 44.3979 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4028 9.6973 43.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3686 10.2181 43.3381 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5498 11.5964 43.8829 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7852 11.3874 45.1898 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 18 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 10 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 12 1 0 0 0 0 + 11 5 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 3 0 0 0 0 + 18 19 1 0 0 0 0 + 19 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 3.0546 15.6508 44.6372 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4850 14.3737 44.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5666 14.1483 42.8002 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0940 12.9484 42.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3729 12.0587 41.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1157 12.3760 40.3585 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2716 11.4241 39.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9863 11.6628 38.1408 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8425 10.1704 39.7068 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1773 9.8737 41.0376 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7255 10.8281 41.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8668 10.4183 43.4208 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8633 11.3069 44.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3291 10.9845 46.0186 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1025 9.5076 45.8094 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3321 9.3534 45.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3065 9.0285 44.4224 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3161 12.5477 44.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8715 13.4351 44.9065 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 3 0 0 0 0 + 18 13 1 0 0 0 0 + 18 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 19 21 0 0 1 0 0 0 0 0999 V2000 + 3.1434 15.1952 45.7074 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4884 14.1262 44.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4365 14.1422 43.4256 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9481 12.9713 43.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1374 12.3062 41.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7018 12.8256 40.6507 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2198 14.0777 40.5815 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8339 12.1276 39.4984 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3389 10.8640 39.5628 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7810 10.2857 40.8091 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5236 11.0437 41.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8958 10.4121 43.2038 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9466 11.1301 44.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5921 10.4610 45.7458 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6094 9.2966 45.2286 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7418 9.5016 44.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6691 9.5650 43.5777 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3260 12.3729 44.2175 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0276 13.0878 45.3189 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 19 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 6 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 3 0 0 0 0 + 18 13 1 0 0 0 0 + 18 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 20 22 0 0 1 0 0 0 0 0999 V2000 + 9.2758 10.3569 41.1961 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.6502 9.8653 41.8847 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.6189 8.9855 42.2226 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6724 9.7520 43.4312 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4123 10.5486 42.4295 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.3303 10.2378 41.2129 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5782 11.1484 40.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6750 10.9389 38.9321 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9748 11.7207 38.0376 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4797 12.8955 38.5249 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4461 13.2029 39.8693 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9412 12.3014 40.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9870 12.4596 42.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4345 13.3784 43.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7935 12.9528 44.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2861 13.5660 45.5119 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4550 13.3606 46.7285 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3810 12.3492 46.8871 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5761 11.9302 44.2547 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7069 11.6149 42.9780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 4 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 20 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 17 19 0 0 0 0 0 0 0 0999 V2000 + 8.1231 9.6598 45.4914 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9695 9.6775 45.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5622 9.6073 46.0065 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8338 11.1889 46.1148 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6815 11.4865 44.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8050 10.5126 43.5163 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7471 10.8264 42.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1245 9.8465 41.2180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8687 9.9581 39.9094 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3718 11.2333 39.4716 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0743 12.2746 40.3372 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3383 12.0890 41.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0921 13.0552 42.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6264 14.2729 42.5889 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4884 14.5955 43.9179 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7933 13.6797 44.7711 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2387 12.7068 43.9562 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 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0 0 0 0 0 0 0 0 0 0 0 + 8.8380 7.9816 43.3149 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.0124 7.7436 44.4933 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.4634 9.0400 45.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2894 10.1997 44.5339 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.2249 10.2062 43.9286 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8282 10.8586 42.8507 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9157 9.7703 43.2340 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 1 0 0 0 + 10 5 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 4 1 0 0 0 0 + 23 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 2.5896 15.2404 45.6149 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0779 14.4703 44.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0619 14.7953 43.0895 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5932 13.7192 42.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8031 13.2577 41.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3983 13.9743 40.0824 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5161 13.4810 38.8075 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9074 12.1352 38.6806 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4221 11.4201 39.8069 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3510 11.9494 41.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7481 11.2200 42.1554 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5679 11.6728 43.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0964 10.6450 44.6625 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4339 9.1714 43.9024 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7716 8.6052 44.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9546 7.7181 44.8765 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6678 8.7780 43.0152 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7733 7.9979 42.8871 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.6977 8.1079 41.7379 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.6394 9.3403 41.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3179 9.5333 40.7929 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5036 9.8090 42.0775 C 0 0 0 0 0 2 0 0 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C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8902 11.6849 40.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5995 10.7038 40.4894 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8300 10.8778 41.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5710 10.0713 42.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0663 8.7928 42.4334 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5609 7.9840 43.4959 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0587 8.6672 44.7049 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4433 9.8707 44.9937 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8251 10.6119 43.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0401 11.4765 44.4604 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0576 11.8754 43.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1004 12.0954 44.7829 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6438 13.5232 45.5871 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7729 14.6210 44.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1316 15.7480 45.0196 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6883 14.5261 43.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0895 11.7792 42.2165 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3757 12.1761 41.1926 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 19 1 0 0 0 0 + 3 4 1 0 0 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42.6509 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3769 14.6153 44.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8863 15.8029 44.5901 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8640 13.7065 44.7783 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3253 12.7509 43.8882 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 1 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 6 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 17 4 1 0 0 0 0 + 17 16 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 4.5990 11.6628 47.1685 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5363 10.7222 46.0955 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0015 11.2603 44.5444 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.2530 10.4355 43.5961 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8527 10.7394 42.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1082 9.7951 41.2917 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6348 10.0804 39.9978 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9505 11.2596 39.6875 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8244 12.1848 40.6620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2419 11.9301 41.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0123 12.8437 43.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5533 14.0760 42.9860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5281 14.3746 44.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1213 15.5614 45.0718 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0400 13.4572 45.1127 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3438 12.4732 44.2424 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 16 3 1 0 0 0 0 + 16 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 10.8457 11.2256 45.6530 C 0 0 0 0 0 1 0 0 0 0 0 0 + 9.4009 11.3151 45.5174 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.7027 10.7096 44.9945 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6137 11.0539 44.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3645 12.0869 44.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7593 9.8366 43.9762 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1262 9.9794 44.4289 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7404 11.3097 43.5529 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.8620 11.0613 42.3105 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3977 12.0612 41.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3163 11.6087 40.1311 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7356 12.3735 39.1697 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5040 13.6958 39.3965 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6342 14.1366 40.6803 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9868 13.2991 41.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8112 13.5422 43.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2412 14.4724 43.7252 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3417 13.9794 44.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9311 14.8975 45.9779 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8244 12.7744 45.1013 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1712 12.6013 43.9303 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 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45.6740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9408 10.9497 44.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3110 12.2281 44.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0601 13.0360 45.5153 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4999 14.0806 44.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1322 14.9793 45.8406 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4199 14.0410 43.5736 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9015 12.7697 43.3277 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4545 11.9950 39.7016 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7762 12.4275 38.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3339 11.6529 37.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0066 10.5366 37.5592 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 20 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 15 1 0 0 0 0 + 21 6 2 0 0 0 0 + 22 3 2 0 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C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3922 14.7119 45.7105 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2586 14.2782 44.9666 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7376 14.5447 44.5473 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7957 14.1812 42.9673 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5714 12.9153 42.5885 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6480 12.5976 41.0120 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7462 13.6469 40.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4981 13.6050 39.4945 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6913 12.6180 38.6776 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3252 12.6397 37.3294 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0536 11.9949 36.8117 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2994 11.4960 35.5670 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8131 10.8894 34.9821 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.6399 10.8552 33.5950 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9229 14.3426 40.7343 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7456 15.5834 39.8982 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9150 16.3460 39.7976 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7963 14.7088 42.0054 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2751 12.5764 45.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3490 11.9014 45.8162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3273 10.5834 45.8238 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4158 11.3232 47.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0103 12.1013 47.9067 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4424 13.5247 43.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9960 12.6727 43.3328 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.0770 11.9768 44.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9279 11.8966 42.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6934 10.8738 41.7086 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6266 12.5378 41.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 26 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 31 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 25 1 1 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 11 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 6 1 0 0 0 0 + 28 3 1 0 0 0 0 + 29 30 1 0 0 0 0 + 32 12 1 6 0 0 0 + 32 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12.2320 41.0466 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8322 11.3524 40.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9741 10.6588 40.2580 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9823 11.8889 42.3428 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0507 12.8957 43.4533 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.8539 10.7016 44.7602 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1903 9.4561 45.0575 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6403 12.7495 42.2995 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4005 12.1721 43.2171 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5949 12.4330 43.5196 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0938 11.0807 44.2498 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6764 11.2429 45.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9008 9.9803 44.3391 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 23 1 6 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 6 0 0 0 + 12 21 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 20 1 1 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 21 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43.1599 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.2844 12.8590 42.9836 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4576 11.4627 42.0782 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 1 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 1 0 0 0 + 10 30 1 1 0 0 0 + 11 12 1 6 0 0 0 + 11 10 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 17 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 28 1 6 0 0 0 + 23 32 1 1 0 0 0 + 23 5 1 0 0 0 0 + 23 9 1 0 0 0 0 + 24 33 1 0 0 0 0 + 25 26 1 1 0 0 0 + 25 3 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 29 28 1 6 0 0 0 + 29 11 1 0 0 0 0 + 29 30 1 0 0 0 0 + 31 33 1 6 0 0 0 + 31 29 1 0 0 0 0 + 31 9 1 0 0 0 0 + 32 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 36 0 0 1 0 0 0 0 0999 V2000 + 2.6854 15.7255 38.9363 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2954 14.8030 39.1472 O 0 0 0 0 0 0 0 0 0 0 0 0 + 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4.9000 12.4704 47.2182 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.2564 11.9146 48.7621 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1912 13.9715 49.3787 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3770 11.5748 46.0688 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2534 12.2596 45.0177 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0789 15.3559 42.8085 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3900 15.2213 41.5752 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2019 14.3942 40.7840 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4220 13.0442 40.9753 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3454 12.0556 39.9345 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0188 11.3219 39.6569 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0766 10.9855 38.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7397 11.0108 37.2306 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7498 9.7663 36.2855 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9460 10.5661 35.1965 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0784 13.3562 43.9489 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4794 12.4915 43.3063 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0891 11.5566 43.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1436 12.2416 41.8185 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3334 11.1441 41.2809 O 0 0 0 0 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13.4510 44.5594 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7131 14.1934 45.5566 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1194 15.2058 45.0234 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9766 15.4991 43.6690 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6113 14.5630 42.7436 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.3995 14.6398 41.3937 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4413 13.6465 40.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0377 13.5563 39.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9452 15.1045 38.7853 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5851 12.4428 40.9241 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.4234 11.5177 40.1145 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5669 10.2772 40.9286 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8899 8.6156 41.4295 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2330 7.1902 41.1189 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8437 12.4453 42.1351 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.9062 13.5104 43.1593 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9396 11.4649 46.4762 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8241 10.4662 46.6292 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.0715 9.7054 47.5989 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7164 10.8954 43.9564 O 0 0 0 0 0 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0141 14.6948 44.3186 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1140 14.7405 42.9521 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6567 15.7552 42.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3973 16.8978 43.0573 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5105 13.7076 42.1869 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3021 13.6166 40.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7891 12.4624 40.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4997 12.3480 38.9201 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5773 11.3330 38.4423 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1164 12.8479 42.8809 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1586 12.7648 44.4510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5047 9.2510 45.1199 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0559 8.1686 44.3023 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.6975 6.8068 44.4174 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7207 11.8238 41.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7179 12.2071 42.7254 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1586 13.3501 43.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2699 11.3859 43.9344 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6838 11.3137 44.9773 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9659 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5.6165 11.1205 45.8281 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0449 11.1028 46.9424 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3924 10.2216 47.3317 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8856 9.0490 46.7257 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5378 8.9929 45.6577 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.0484 7.8147 45.0616 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7219 7.9978 43.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4927 7.1879 43.5573 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5787 6.3119 43.0697 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.5074 9.1253 43.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0274 8.9145 41.9676 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1819 9.6538 41.1338 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8405 8.7312 39.7171 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9455 9.2596 39.3823 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8269 9.9609 43.6876 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.3668 10.0629 45.0291 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9024 13.5128 44.8984 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2904 14.2662 44.0799 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3747 14.0964 42.5564 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.0640 14.8315 41.6865 O 0 0 0 0 0 0 0 0 0 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0 2 0 0 0 0 0 0 + 2.3619 14.0207 45.2025 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9733 15.1447 44.7142 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9644 14.9664 42.9304 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6898 13.7545 42.2505 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0638 13.7921 40.8949 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2310 13.7073 40.3518 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5957 14.0903 39.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8428 14.9052 38.3157 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1223 13.2722 41.4063 C 0 0 0 0 0 15 0 0 0 0 0 0 + 6.0747 14.3368 41.4057 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.9366 13.3732 42.1696 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9819 14.3286 43.2061 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.5907 12.5918 42.3814 F 0 0 0 0 0 15 0 0 0 0 0 0 + 4.5977 13.0637 42.6285 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4451 13.2845 43.1049 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7950 11.7058 47.0367 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3807 10.2885 47.1546 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1484 9.4706 46.4070 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.3999 8.0981 46.2532 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1492 13.1197 42.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6523 12.6559 43.2380 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0286 11.8119 43.2089 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7941 11.6509 43.9345 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.4980 10.9844 44.6898 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9507 10.9579 43.1803 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 25 1 0 0 0 0 + 4 31 1 6 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 23 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 6 0 0 0 + 11 10 1 0 0 0 0 + 11 22 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 21 28 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 26 1 6 0 0 0 + 25 24 1 0 0 0 0 + 27 21 1 0 0 0 0 + 27 22 1 0 0 0 0 + 29 28 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 32 1 6 0 0 0 + 30 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 31 0 0 1 0 0 0 0 0999 V2000 + 3.3497 15.5530 39.2644 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8717 14.3371 39.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 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+ 32 32 0 0 1 0 0 0 0 0999 V2000 + 7.0016 5.3392 44.3411 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.0226 6.1443 44.5579 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0973 7.3956 44.4251 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.2537 7.8416 43.9920 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5742 9.2984 43.7137 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5998 10.1124 44.0870 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8102 11.3150 43.4575 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9703 11.6642 42.2319 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.5028 11.4769 41.1880 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9140 11.9813 40.0329 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5740 12.4073 39.9719 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0691 12.7715 41.1645 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4386 13.9113 41.2824 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3272 14.5369 42.5471 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9674 15.7645 42.6341 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9932 16.3199 41.2278 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5696 13.8789 43.7199 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2110 14.4308 44.8847 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4781 13.6126 46.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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37.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8705 18.0021 36.0979 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8892 18.9911 35.1015 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0542 19.3377 35.2612 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5118 19.0624 37.6902 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0793 16.2710 39.3561 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6458 15.0877 39.6717 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6045 14.7222 41.0364 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0648 13.7159 41.6872 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5939 12.9613 42.9088 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3938 13.0562 43.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2077 12.3100 44.8006 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4981 12.0202 45.4725 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3188 14.3629 43.2204 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9710 15.0289 42.0768 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.7101 12.3234 39.0084 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5347 11.2233 38.7558 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 26 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 1 0 0 0 + 6 7 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 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13.1354 38.8901 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9345 12.4703 39.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6519 12.9578 40.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4999 14.2713 40.7726 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7488 14.8044 41.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8382 16.0444 42.1739 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5554 16.6216 43.4247 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7471 15.6483 44.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7671 15.9643 45.8053 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1398 14.4870 44.2829 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2035 13.9837 42.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6668 12.6379 42.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3439 11.9065 43.6948 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1870 10.8090 43.2757 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8280 10.8795 43.1637 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.2113 10.3702 44.0137 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.9187 10.3481 45.3768 O 0 0 0 0 0 15 0 0 0 0 0 0 + 7.6769 9.5424 43.0700 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4204 12.1508 41.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8177 10.8356 40.9298 C 0 0 0 0 0 0 0 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12.4845 43.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9767 12.8501 42.0216 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3869 15.9098 40.0814 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1296 16.3426 38.7912 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 26 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 24 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 18 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 13 1 0 0 0 0 + 26 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 0 0 0 0 0 0999 V2000 + -1.2063 13.0326 36.0900 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.3946 14.1371 35.6372 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.7873 14.4124 36.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5695 15.4990 35.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3905 16.0598 34.6419 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8068 17.3265 34.3477 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3742 18.1015 35.3294 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7673 17.3743 36.4620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3487 16.1285 36.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5183 15.6429 38.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2936 14.2738 38.4131 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9649 13.6859 39.5767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1688 14.4835 40.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5606 13.8414 41.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3927 14.4356 43.1232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6424 13.7453 44.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3668 14.2291 45.5690 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3024 12.5678 44.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7307 11.9228 45.4257 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5347 10.9273 45.4132 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6848 10.3862 44.2254 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2284 10.8998 43.0873 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5441 12.1023 43.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0840 12.6441 41.9676 N 0 0 0 0 0 0 0 0 0 0 0 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16.4224 36.8998 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.1680 15.9591 37.5039 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8781 16.3053 38.3425 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5685 15.3566 39.2529 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3107 14.5008 40.0430 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5147 13.2297 39.9504 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3288 12.6287 39.6028 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7594 11.1740 39.5876 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8418 10.1748 38.4956 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0102 8.7614 37.8934 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7670 7.9857 37.7863 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1551 7.1058 36.3307 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5801 6.4094 37.4213 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0689 7.3050 38.3391 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.5889 8.3094 38.6413 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.5259 9.3381 39.8636 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.4850 9.0050 40.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1790 8.5771 41.0665 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5535 10.6246 40.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7632 11.4453 40.9777 C 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 2.7626 17.9140 40.8506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3960 18.3711 40.2982 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 3 4 2 0 0 0 0 + 4 18 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 1 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 10 13 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 1 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 8 2 0 0 0 0 + 17 5 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 19 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 24 0 0 1 0 0 0 0 0999 V2000 + 4.7732 12.6834 38.8818 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5731 12.9097 39.8857 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2159 13.3517 39.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9537 13.1116 38.5874 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9101 14.6533 38.9307 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5202 15.3753 43.2961 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5947 16.2956 41.8716 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4402 14.6004 41.8342 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7883 14.0105 42.1108 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3704 14.9578 43.1762 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2253 14.4755 41.5557 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3983 14.6532 41.0996 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2112 16.0067 40.5004 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.5087 16.4337 40.6120 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4781 17.3225 42.6823 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8303 15.7316 43.7063 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2405 16.4961 45.3204 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9587 17.1309 44.9012 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9398 18.6573 43.1195 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9326 17.4105 42.5306 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9216 17.4444 40.6247 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1862 19.1374 40.3856 O 0 0 0 0 0 15 0 0 0 0 0 0 + 3.0798 15.6213 40.0095 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1728 14.1873 39.9503 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7867 12.8309 40.1423 N 0 0 0 0 0 15 0 0 0 0 0 0 + 3.1534 14.0445 42.6920 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1834 12.7695 42.4464 C 0 0 0 0 0 15 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 6 1 0 0 0 0 + 11 8 1 0 0 0 0 + 11 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 8 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 21 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 15 1 0 0 0 0 + 20 19 1 0 0 0 0 + 23 13 1 0 0 0 0 + 26 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 29 0 0 1 0 0 0 0 0999 V2000 + 0.0813 16.8594 38.7893 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1592 16.4213 38.5291 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2762 16.6974 38.1102 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9484 15.9598 38.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2402 14.6222 39.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7692 13.6186 38.9532 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6554 12.2188 39.2587 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8760 12.1127 40.1727 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.4431 10.8107 40.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2213 10.9178 42.1014 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5877 9.8792 42.5686 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1295 8.9087 41.2759 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0333 8.8356 40.5056 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2917 9.8062 39.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0238 9.5991 38.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5710 8.5705 38.4403 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2734 8.2244 37.5745 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5156 8.2896 38.5210 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9910 7.9277 38.3238 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7444 13.4000 41.3006 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1491 14.5303 40.7125 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6328 16.7431 39.0950 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0757 18.1185 38.6765 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0909 18.8754 39.2687 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4289 20.3336 39.2387 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6810 20.7065 38.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8878 19.8074 38.4605 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7186 18.8018 38.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4277 18.4321 38.2833 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.0997 19.8207 39.2625 O 0 0 0 0 0 15 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 22 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 21 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 20 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 9 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 16 1 0 0 0 0 + 21 20 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 28 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 23 1 0 0 0 0 + 28 24 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 28 0 0 1 0 0 0 0 0999 V2000 + 2.7614 11.7837 36.0437 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9450 12.6676 35.4182 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9292 14.5112 35.0667 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1442 14.9852 36.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8748 15.7978 35.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4515 16.6246 35.0019 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.2716 17.9056 34.8651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7802 18.7108 35.5213 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2320 18.1967 36.6846 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1563 16.4956 36.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4561 16.0887 38.4545 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8786 16.6677 39.5260 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6067 15.7296 40.3755 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0306 14.6953 40.7530 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0457 14.5891 42.4654 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7343 14.8136 43.2804 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7590 14.9690 45.5332 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2675 13.3100 45.8708 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5342 13.2286 47.3958 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5137 14.1320 48.0247 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7738 15.1428 47.0946 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5380 15.4361 45.7268 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7964 15.1546 45.0869 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8328 15.7225 46.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3142 14.5362 43.7578 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6804 14.1778 43.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5816 13.4457 43.5328 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7152 14.1828 40.5523 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5768 14.8094 38.8625 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 26 1 0 0 0 0 + 16 25 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 22 24 1 0 0 0 0 + 23 17 1 0 0 0 0 + 24 21 1 0 0 0 0 + 25 23 1 1 0 0 0 + 26 27 2 0 0 0 0 + 26 25 1 0 0 0 0 + 28 14 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 21 0 0 0 0 0 0 0 0999 V2000 + 2.2359 17.3239 39.3566 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7860 17.1516 40.5153 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9761 16.9313 41.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2925 15.7759 41.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7024 14.3706 41.2162 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8156 14.1355 40.8517 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4418 12.8219 40.8246 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4373 12.8831 39.8584 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8971 13.2406 38.4699 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2.5650 13.5155 36.8173 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7094 12.8762 36.5726 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3183 12.3302 35.7653 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1499 11.0624 36.7266 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1013 11.2235 37.8107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4123 11.0845 39.1159 F 0 0 0 0 0 15 0 0 0 0 0 0 + 4.9453 12.2209 40.7597 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5337 13.4245 41.5444 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2271 15.4247 43.5915 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0801 15.7031 44.4555 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9778 14.8687 45.8258 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5299 15.0860 46.6669 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7596 16.0851 46.4086 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5162 16.8005 45.3927 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8574 16.5224 44.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6233 17.4523 43.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3416 18.0130 42.7524 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 25 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 7 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 3 0 0 0 0 + 16 7 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 19 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 25 0 0 1 0 0 0 0 0999 V2000 + 1.5444 17.4378 40.1256 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7582 16.7025 41.2937 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9949 16.3727 42.4227 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2785 14.9946 42.1654 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4632 14.0976 41.0539 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8162 13.1865 40.7879 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7321 11.9634 39.6172 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4290 12.7646 38.3768 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8883 12.7282 37.1243 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.5810 13.2486 36.0784 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8128 11.6770 34.8728 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2926 11.5274 34.3824 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8848 11.3383 35.3630 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7633 11.6030 36.4767 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1521 9.7906 37.7446 Cl 0 0 0 0 0 15 0 0 0 0 0 0 + 3.7397 12.4334 39.1277 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4145 13.5668 40.4109 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6358 14.7736 43.1411 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5184 15.2159 44.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2550 14.4869 45.8733 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3100 14.9057 47.0293 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6640 15.8759 47.2517 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1983 16.3568 46.2850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1212 15.9275 44.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8177 16.7885 43.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3588 17.7370 43.9011 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 25 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 18 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 8 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 9 1 0 0 0 0 + 16 7 1 1 0 0 0 + 16 17 1 0 0 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39.4808 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6446 7.4585 39.5619 F 0 0 0 0 0 15 0 0 0 0 0 0 + 4.4954 8.6074 40.2329 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8388 9.6233 39.1054 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2510 11.8669 39.8714 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2203 13.2853 39.7909 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1885 16.3856 39.9709 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6011 17.8115 39.8371 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6025 18.5830 40.1809 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0564 18.6611 40.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3637 18.8205 40.3947 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9527 18.8276 39.8246 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8507 18.2123 39.5122 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.3738 17.2293 39.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6983 17.5631 39.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 3 2 1 1 0 0 0 + 3 28 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 21 1 6 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 19 1 6 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 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0 0 + 4.3681 16.2397 36.6368 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0258 19.1925 37.1926 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2.7036 19.7573 35.9475 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9722 19.1134 37.1409 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8069 17.2226 37.2117 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7169 17.4281 38.0980 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4475 19.2044 39.0353 O 0 0 0 0 0 15 0 0 0 0 0 0 + 2.6517 16.0938 38.7481 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8400 16.5644 39.4274 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.0354 16.6943 39.6071 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8844 13.2805 40.7945 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0553 12.6280 41.5764 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 1 0 0 0 + 8 3 1 0 0 0 0 + 9 8 1 6 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 26 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 12 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 20 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 23 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 1 0 0 0 + 20 21 1 0 0 0 0 + 21 23 1 0 0 0 0 + 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0 0 0 0 0 2 0 0 0 0 0 0 + 3.6535 20.0596 37.0791 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7450 19.8430 36.2895 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5329 19.2117 37.2790 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6469 17.8075 37.5532 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.1498 16.8680 37.9737 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.3884 17.9100 38.5356 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2971 15.2654 38.3789 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.2583 14.9674 38.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4467 14.5522 38.3494 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9328 13.2213 40.3376 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9358 12.0107 40.7827 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 3 1 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 2 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 4 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 27 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 21 1 0 0 0 0 + 16 22 1 0 0 0 0 + 17 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 18 1 1 0 0 0 + 20 21 1 0 0 0 0 + 21 17 1 1 0 0 0 + 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16.7063 35.0001 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.1007 15.9637 34.4102 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.7234 14.9782 35.2962 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.0198 14.3886 36.3774 C 0 0 2 0 0 3 0 0 0 0 0 0 + -0.3870 13.3378 36.9926 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3765 12.7496 36.1582 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.9144 11.5366 36.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2922 10.5291 37.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4604 13.3864 38.8589 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4433 12.8816 39.7139 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2816 12.0264 41.6006 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9187 11.6219 42.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2653 10.2204 42.7312 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5351 9.7222 43.9702 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9411 10.6785 44.9639 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7674 11.7959 44.6867 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2093 12.2620 43.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1000 13.6442 43.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2891 14.4997 44.3112 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 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43.8984 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3492 10.1582 44.0746 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7477 8.8773 43.9618 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2246 8.4873 44.8181 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7448 9.0254 45.1800 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0482 11.7707 45.8933 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.0938 13.8393 43.7698 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8476 14.3344 42.6155 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0023 13.5497 40.0276 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4186 15.2425 40.5264 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.6080 15.4804 41.2969 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3418 15.5278 43.5955 C 0 0 0 0 0 15 0 0 0 0 0 0 + 4.2951 17.5992 43.9546 N 0 0 0 0 0 15 0 0 0 0 0 0 + 4.0382 17.8988 41.5096 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7095 16.5055 41.2719 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2557 16.7740 40.1115 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3696 17.9288 39.8578 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 1 0 0 0 + 3 18 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 17 1 6 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 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2 0 0 0 0 0 0 + 6.2586 12.2324 44.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8720 14.1426 43.7703 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4450 14.4043 42.3391 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9300 16.6512 40.4741 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2954 17.7841 39.9203 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2368 19.4350 42.2496 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5275 18.6832 43.4746 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4345 20.3370 42.3290 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7134 19.8275 40.3186 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2.6869 18.1267 39.7079 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3428 16.8980 39.4072 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0233 16.9899 39.0954 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 16 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 14 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 10 2 0 0 0 0 + 15 7 1 0 0 0 0 + 17 4 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 20 1 0 0 0 0 + 23 18 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 24 0 0 1 0 0 0 0 0999 V2000 + -0.1180 14.4963 34.8581 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.1467 15.0569 34.4629 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3251 13.9816 35.7176 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1053 15.5854 38.2740 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.6961 15.3450 40.4156 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.6104 15.3928 41.6193 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1904 15.4669 41.0332 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0942 14.8117 40.3892 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.2080 15.4653 40.1329 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5040 14.0288 40.6336 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1464 14.3726 41.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9867 13.4814 41.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6197 12.9508 41.8695 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9708 13.0102 42.9378 N 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3248 15.3153 42.5062 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4203 15.5900 42.0258 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9663 17.2570 40.8883 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1183 17.7138 41.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7586 16.5098 39.3569 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9019 18.0919 39.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0798 18.9893 39.3719 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8304 14.1333 41.7874 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8440 15.0098 41.7138 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3513 16.4298 36.7157 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.9708 16.8782 34.7623 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.7042 15.9780 35.5361 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 2 26 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 22 1 1 0 0 0 + 9 19 1 6 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 3 0 0 0 0 + 23 22 1 0 0 0 0 + 24 4 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 24 0 0 1 0 0 0 0 0999 V2000 + 0.9205 16.3850 34.6280 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.4749 15.2485 35.7336 C 0 0 2 0 0 3 0 0 0 0 0 0 + -0.4286 14.5462 35.5437 N 0 0 0 0 0 2 0 0 0 0 0 0 + -0.5227 13.6913 36.2621 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.1190 13.8821 37.2105 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2748 14.5239 37.7122 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0890 14.5102 38.9220 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.9905 14.8732 39.6571 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0213 14.5239 40.9038 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4428 13.7580 41.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9968 13.5314 42.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7694 13.9155 43.6866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1813 13.5716 45.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0063 14.2735 45.9672 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2949 13.6069 47.6534 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3549 13.4008 47.9099 N 0 0 0 0 0 15 0 0 0 0 0 0 + 4.5668 13.0282 46.9407 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5135 13.2244 45.6205 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7785 12.6227 44.6441 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5228 11.3830 44.9566 O 0 0 0 0 0 15 0 0 0 0 0 0 + 4.6980 12.8083 43.3387 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1784 11.8302 42.2405 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6539 10.9799 41.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5841 13.4067 40.4562 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6158 14.2943 39.4524 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.2522 15.2306 36.9297 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0018 16.8794 37.3377 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 26 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 1 0 0 0 + 6 7 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 8 1 1 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 21 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 18 1 0 0 0 0 + 13 14 1 0 0 0 0 + 17 15 3 0 0 0 0 + 19 18 1 0 0 0 0 + 23 22 3 0 0 0 0 + 24 10 1 0 0 0 0 + 25 8 1 0 0 0 0 + 25 24 1 1 0 0 0 + 26 27 1 1 0 0 0 + 26 6 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + 2.9228 16.6902 42.1258 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6156 15.6268 42.2449 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6664 14.5151 42.3666 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7844 13.7921 41.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1412 14.1152 40.3205 C 0 0 0 0 0 0 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43.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0448 14.7989 44.9185 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 6 0 0 0 + 3 25 1 0 0 0 0 + 4 18 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 16 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 9 2 0 0 0 0 + 16 17 2 0 0 0 0 + 17 5 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 21 0 0 1 0 0 0 0 0999 V2000 + 3.3340 12.7837 39.7154 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8696 14.0147 39.7792 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6046 14.5115 40.4436 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2921 14.4715 41.1621 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0274 15.2076 41.3132 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.6916 16.3341 40.8501 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1718 17.5332 40.8613 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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0 0 0 0 0 0 + 3.6687 12.6759 38.4961 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9834 12.4185 40.1527 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5242 12.3217 42.9713 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3771 12.2132 44.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8058 11.3374 45.2681 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6185 11.4944 46.6976 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8556 12.3297 47.2331 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4242 13.1403 46.3261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6292 13.1458 44.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1459 14.0719 44.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2603 15.1016 44.5607 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 16 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 1 0 0 0 + 8 9 1 6 0 0 0 + 8 14 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 9 1 0 0 0 0 + 14 7 1 0 0 0 0 + 14 15 1 1 0 0 0 + 15 5 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 22 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 2 0 0 0 0 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15.9070 43.9737 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3862 14.1371 42.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7460 14.8921 41.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0253 15.4818 40.6848 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4154 11.0839 40.4799 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3700 10.3648 39.3022 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8140 8.5251 36.9166 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3784 7.7384 36.0699 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 6 0 0 0 + 5 6 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 19 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 16 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 3 0 0 0 0 + 22 8 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 4 2 0 0 0 0 + 25 2 1 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + -0.5687 13.5146 36.4355 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.1095 12.1772 36.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3516 11.1420 35.2962 N 0 0 0 0 0 2 0 0 0 0 0 0 + 0.5847 10.4550 35.2472 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5472 9.5978 34.2826 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.4307 10.5066 36.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5601 9.8531 36.3492 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1339 11.6819 37.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9118 12.1592 38.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4062 13.2233 38.7839 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1309 13.6090 39.8138 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0591 12.8319 40.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6607 13.1683 41.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3560 12.2041 42.5699 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5711 12.2669 43.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2614 11.3753 44.6412 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3802 11.4813 46.0107 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8660 12.4455 46.7462 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3933 13.4168 46.0469 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1245 13.3691 44.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6352 14.3997 43.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4386 15.5504 44.6630 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4360 14.3200 42.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8979 15.4669 41.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3304 16.2727 41.2991 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4937 11.7871 39.8820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8710 11.3743 38.7067 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 8 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 27 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 23 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 20 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 21 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 3 0 0 0 0 + 26 12 2 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 2.9032 15.3835 45.3935 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0611 15.0758 43.9223 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6000 13.8211 43.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9407 13.0698 44.9393 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5712 11.8537 44.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0545 11.2407 45.9734 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7848 10.1889 45.8716 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1310 9.6687 44.6197 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6249 10.1528 43.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9441 9.4658 42.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4645 8.2024 42.2150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7576 7.5330 41.0484 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5243 8.1732 39.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7170 7.7597 38.2062 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8945 9.2779 39.8082 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6657 9.8787 40.9918 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8438 11.3233 43.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3930 12.0642 42.4792 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8122 13.3157 42.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4246 14.0624 41.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4399 13.2479 40.2747 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 13 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 10 2 0 0 0 0 + 17 5 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 3 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 20 22 0 0 0 0 0 0 0 0999 V2000 + 3.3526 16.3406 41.5237 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1416 15.1275 41.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4853 14.1967 42.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5332 14.3503 43.4226 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9871 13.3207 44.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8792 13.4655 45.5449 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2986 12.4512 46.4266 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9645 11.4699 45.9114 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0759 11.2099 44.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6971 9.9704 44.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2982 9.0850 45.0002 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9111 7.9210 44.5883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9393 7.6855 43.2769 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5161 8.5051 42.3777 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8443 9.5468 42.8371 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4853 12.1733 43.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2863 12.0205 42.3489 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7053 12.9318 41.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4393 12.6525 40.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7352 11.3740 39.8336 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 10 2 0 0 0 0 + 16 5 1 0 0 0 0 + 16 9 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 3 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 21 23 0 0 0 0 0 0 0 0999 V2000 + 2.9432 15.4526 45.5003 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0531 15.2136 44.0176 O 0 0 0 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2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 10 1 0 0 0 0 + 17 5 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 3 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 2.7864 15.8521 46.4224 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7806 15.7350 45.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3002 14.5422 44.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7407 13.5468 45.4193 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3074 12.3565 44.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7894 11.4848 45.8310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3926 10.3294 45.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4792 10.1191 44.0767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9132 10.9311 43.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9894 10.5558 41.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7163 9.4443 41.2804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5711 8.9450 39.9823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9553 9.7086 39.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8262 9.0639 37.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6742 10.0234 36.7170 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8742 7.9791 37.6862 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7732 8.4009 37.2457 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5784 10.9348 39.3203 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5930 11.2523 40.6359 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3325 12.1275 43.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8185 13.1349 42.7446 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3529 14.3554 43.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9583 15.3556 42.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0800 15.0560 41.0234 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 18 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 14 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 10 2 0 0 0 0 + 20 5 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 3 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 22 24 0 0 1 0 0 0 0 0999 V2000 + 2.4219 16.3295 43.6805 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7592 15.5487 42.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3157 14.3673 42.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4793 13.9600 44.2733 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0923 12.7770 44.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1833 12.4478 45.8404 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8154 11.3483 46.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3853 10.5596 45.2859 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2618 10.8169 43.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7990 9.8311 42.9797 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.0224 10.0141 41.7040 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4993 9.0750 40.7759 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8775 7.9395 41.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2646 6.8210 40.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5175 5.9678 39.6216 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9496 7.7598 42.6178 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5671 8.7745 43.4136 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5278 11.9571 43.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3228 12.3805 42.2833 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6804 13.5490 41.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4007 13.9133 40.6969 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7683 12.8637 39.7189 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 17 1 0 0 0 0 + 10 9 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 16 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 3 0 0 0 0 + 16 17 1 0 0 0 0 + 18 9 1 0 0 0 0 + 18 5 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 3 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 21 23 0 0 1 0 0 0 0 0999 V2000 + 2.5575 14.3381 38.8649 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8429 12.8202 39.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4213 12.6650 40.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4657 13.5525 41.3578 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1118 13.2058 42.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9340 13.5904 43.7441 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6947 13.2852 44.9016 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6504 12.5852 44.5350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8606 11.7857 43.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9540 10.6723 43.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7683 10.6118 44.2940 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.6507 9.4890 44.3623 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.8186 9.1899 43.6128 C 0 0 1 0 0 3 0 0 0 0 0 0 + 10.0457 8.7613 43.9080 N 0 0 0 0 0 1 0 0 0 0 0 0 + 8.0104 8.9549 42.6908 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1270 9.9306 42.4365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9557 12.1641 42.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6555 11.1939 41.3731 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8640 11.4952 40.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4612 10.3411 39.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9160 8.9240 40.1928 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 19 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 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8.0647 39.7357 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9443 7.9059 38.4160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.2557 6.7462 38.0452 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3937 7.3953 37.5224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1655 8.6768 41.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4303 9.3619 42.8619 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7370 11.9542 43.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3383 12.4150 42.1386 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6720 13.5809 41.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3001 14.0365 40.6522 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4667 13.0253 39.6715 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 19 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 18 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 9 1 0 0 0 0 + 20 5 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 22 3 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 2.7125 15.5609 45.4197 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7705 15.1549 44.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4900 13.9765 43.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9239 13.2369 44.9847 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6031 12.0332 44.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0469 11.3730 45.9330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7457 10.2569 45.7571 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0872 9.8278 44.5309 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6746 10.4322 43.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0330 9.8689 42.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1523 9.0063 41.9356 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5436 8.4307 40.7713 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5828 8.8461 39.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7378 8.2208 38.2572 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2412 8.0966 37.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6483 8.3947 36.5733 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1782 6.4109 38.0072 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.7933 9.8046 39.6268 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5207 10.1909 40.9079 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8546 11.5926 43.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2973 12.3098 42.4993 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6770 13.5150 42.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1972 14.2523 41.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3078 13.6723 40.4082 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 18 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 10 2 0 0 0 0 + 20 5 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 3 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 2.5230 15.8405 44.8906 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7026 15.4421 43.5744 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3713 14.2006 43.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7633 13.4738 44.5890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4769 12.2791 44.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8871 11.6667 45.5667 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6510 10.5450 45.4538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9675 10.0608 44.2432 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4898 10.6052 43.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8573 10.0105 41.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9041 9.0673 41.7301 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2506 8.4708 40.5614 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6050 8.9050 39.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9869 8.4356 38.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5237 7.1163 38.1298 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.7686 7.0462 38.6230 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.9987 5.9846 39.0079 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.7810 9.8573 39.3916 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5145 10.3788 40.6123 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7355 11.7876 43.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2500 12.5174 42.1200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5797 13.7321 42.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1587 14.4518 41.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3803 13.8610 39.9533 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 18 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 10 2 0 0 0 0 + 20 5 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 3 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 2.5746 15.9684 44.7412 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7352 15.6821 43.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3980 14.3896 43.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7151 13.6018 44.3046 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3632 12.3650 44.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7157 11.6880 45.2192 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3216 10.4351 45.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5465 9.9948 43.8970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1511 10.6340 42.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4903 10.0640 41.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3036 8.9219 41.3911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7542 8.4300 40.2019 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5086 9.1189 39.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0525 8.7099 37.8830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9156 9.4969 36.8241 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.8186 7.4312 37.7838 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.9564 6.3976 38.6588 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.0225 7.7822 38.1503 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7501 10.1554 39.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2902 10.5281 40.3202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5567 11.8957 42.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1357 12.6929 41.8397 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5921 13.9558 41.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3270 14.7943 40.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6858 14.3178 39.6965 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 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0 0 0 0 0 0 + 4.7583 10.0621 38.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2530 9.3793 37.4018 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4085 9.1819 36.3213 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9941 8.6173 35.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2737 8.8347 34.5300 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4668 7.4439 35.3132 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5868 10.4122 38.3623 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3321 12.0285 38.9078 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9253 12.9982 42.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3538 11.8320 43.1812 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4419 11.6603 44.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7128 10.4420 45.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5036 9.5127 44.1709 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 19 13 2 0 0 0 0 + 19 20 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0 0 0 0 0 0 + 3.6070 14.1715 42.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0265 15.4431 43.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0590 15.8481 44.5667 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7405 13.6611 41.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2479 14.4040 40.7697 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2810 13.6311 39.5413 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2614 12.3720 41.7010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8050 11.6591 42.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4910 10.2430 40.1387 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6687 9.6866 38.9026 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 26 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 24 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 17 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 20 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 15 1 0 0 0 0 + 25 10 1 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 4.4308 13.3823 47.5837 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1113 14.3148 46.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1641 13.6889 45.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4885 12.3481 45.1288 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6077 11.7119 43.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0161 10.6329 43.8423 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8825 10.0481 42.6677 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2814 10.7645 41.5774 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9150 11.7335 41.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2779 12.5245 40.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5689 13.4884 39.9775 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4386 13.6311 38.5591 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3736 13.5692 37.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0168 13.8531 36.7141 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4843 13.8352 35.6564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5441 14.8824 34.2875 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9133 15.3526 35.4036 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0390 12.8424 38.2376 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4832 12.0561 39.5306 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0897 12.4691 42.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7243 13.7314 42.9564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8194 14.3789 44.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7376 15.6444 44.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2540 16.1955 42.9693 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 20 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 18 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 10 2 0 0 0 0 + 20 21 2 0 0 0 0 + 20 5 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 3 2 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 3.0432 15.2559 46.1446 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8765 15.3172 44.7056 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4735 14.2325 44.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9425 13.1884 44.8114 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4817 12.0448 44.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9529 11.0899 44.9835 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4725 10.0568 44.4159 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5009 9.9140 43.0678 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9843 10.7956 42.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0277 10.6012 40.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5586 11.4574 39.7768 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1491 11.5556 38.4269 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4805 10.3078 38.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0685 9.9261 36.7852 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8384 8.9589 36.2893 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.7892 7.8985 36.5040 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7926 7.7131 34.9717 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9033 8.5109 35.0016 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5576 9.5218 38.6859 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3973 9.5403 40.1855 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4409 11.9451 42.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9042 13.0219 42.1013 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4194 14.1601 42.6864 C 0 0 0 0 0 0 0 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N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8449 13.8455 41.3855 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6886 14.0251 41.6886 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6825 14.0802 40.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9143 14.8354 39.3612 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6450 15.4677 38.6992 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2223 14.5879 38.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3956 14.9049 37.2215 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5209 15.3310 36.1724 C 0 0 1 0 0 3 0 0 0 0 0 0 + 0.5690 15.7929 35.6866 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2175 16.9498 34.4067 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5407 16.9992 34.1614 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.5496 15.8470 35.1394 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.2535 13.4313 38.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9167 13.5464 40.2458 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3309 13.6121 43.0003 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3211 13.3065 43.3065 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5171 12.1868 44.3392 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8934 10.5232 44.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6654 9.9614 42.7429 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 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41.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9007 13.1553 39.9452 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.0595 12.3910 38.9030 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3515 12.4573 37.7247 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2864 13.4087 37.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7521 13.4876 36.5516 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9884 14.3346 36.4008 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3792 14.2955 35.0830 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.4233 14.8151 34.3343 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3281 15.6296 34.7041 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.8980 13.9176 38.7216 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7038 13.5494 39.7456 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2770 13.5419 42.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2081 13.2423 42.8907 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9817 12.3899 43.9330 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8977 11.1547 44.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6298 11.3071 43.1424 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 21 2 0 0 0 0 + 10 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44.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6624 14.0152 44.0119 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3748 14.6728 42.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7121 15.8483 42.8214 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6595 16.2340 44.2242 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5955 14.0389 41.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1496 14.6228 40.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3683 13.8030 39.3247 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1937 12.8140 41.6807 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6361 12.2348 42.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8135 9.3367 41.9289 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.3540 8.6168 41.0446 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 24 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 23 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 21 2 0 0 0 0 + 18 15 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 9 2 0 0 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15.5680 45.2440 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8241 15.3361 43.8160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4875 14.1503 43.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9710 13.3189 44.5501 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6586 12.1329 44.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2043 11.4514 45.2844 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0362 10.4151 45.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1992 10.0207 43.7440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5679 10.5924 42.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7919 10.0713 41.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0788 10.3604 40.3004 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2237 9.7446 39.0657 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2692 8.9081 38.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4788 8.2275 37.7276 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5994 7.5194 37.6319 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7697 6.7088 36.4210 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6614 6.6887 35.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5463 7.2468 35.7885 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4497 8.3941 36.7918 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2025 8.7166 39.8998 N 0 0 0 0 0 0 0 0 0 0 0 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13.7219 43.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0809 12.8381 44.4148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7808 11.6863 44.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3937 10.9890 44.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1911 9.9903 44.6527 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2668 9.5860 43.3779 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5967 10.1616 42.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7651 9.6726 41.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5506 8.6274 40.7492 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5789 8.0528 39.4848 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1423 8.7531 38.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3653 8.3297 37.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2019 9.2115 36.0939 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5463 8.5036 35.4695 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.3348 8.0786 34.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4933 7.8985 32.9513 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.5150 7.4744 36.4697 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5056 9.8851 38.6649 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3168 10.2191 39.9394 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8612 11.3312 42.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3190 12.2116 41.8210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7214 13.4199 42.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3313 14.4026 41.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5290 13.9454 39.9360 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 20 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 15 1 0 0 0 0 + 16 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 10 2 0 0 0 0 + 22 5 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 3 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 6.1764 2.7303 35.5769 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9096 4.0386 36.0051 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1124 4.4774 37.1836 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7224 5.8590 37.1218 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.4417 6.6102 35.8443 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9929 7.9106 36.4630 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8714 8.4474 37.0006 N 0 0 2 0 0 0 0 0 0 0 0 0 + 6.0492 9.0087 38.3854 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.1932 8.7684 39.4200 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7779 8.8858 40.7238 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7125 9.8247 41.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4909 10.4126 42.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2285 9.9413 43.3868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0530 10.3766 44.6669 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2636 11.4308 44.9281 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6473 12.0287 43.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9305 13.2223 44.1248 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4357 14.0052 43.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8166 15.2061 43.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6574 15.3713 44.8220 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5967 13.6259 41.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1568 14.4292 40.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2748 13.8651 39.5651 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1570 12.3938 41.5548 C 0 0 0 0 0 3 0 0 0 0 0 0 + 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43.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9747 13.1102 44.8383 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6063 11.8667 44.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1893 11.1239 45.3906 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9329 10.0954 44.9811 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1447 9.8043 43.6427 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2792 10.3385 42.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3936 9.8353 41.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1993 8.7727 40.9972 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2645 8.3360 39.7031 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4207 8.9428 38.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4225 8.4306 37.4975 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3380 7.6347 37.0002 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0131 7.2286 35.5498 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8088 7.7292 34.9631 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.3863 8.6672 34.1511 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9274 6.6567 34.4310 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.2611 6.3960 32.9755 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0892 5.6743 32.1139 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3848 5.0526 32.8876 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9694 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C 0 0 2 0 0 3 0 0 0 0 0 0 + 9.5192 6.6530 41.3074 C 0 0 0 0 0 1 0 0 0 0 0 0 + 9.0109 8.3241 39.2808 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9128 9.0782 41.9856 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3504 9.8538 42.9323 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.3740 10.7321 43.6942 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6468 12.0179 43.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4048 12.4137 42.3635 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7624 13.5409 41.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5165 13.8869 40.7234 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0018 12.9362 39.7643 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 1 0 0 0 + 13 18 1 0 0 0 0 + 14 17 1 6 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 1 0 0 0 + 17 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 10 1 0 0 0 0 + 19 20 1 6 0 0 0 + 21 9 1 0 0 0 0 + 21 5 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 3 2 0 0 0 0 + 24 23 1 0 0 0 0 + 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4.2794 9.6029 38.0784 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3964 10.2204 40.3195 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9285 11.4738 42.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3484 12.2860 42.0040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7657 13.5034 42.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3355 14.3905 41.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3965 13.7410 40.0052 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 19 1 1 0 0 0 + 18 20 1 0 0 0 0 + 20 10 1 0 0 0 0 + 21 5 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 3 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 0 0 0 0 0 0999 V2000 + 7.3107 6.1484 43.0275 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2724 6.8363 42.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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4.3867 12.5759 44.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7822 11.9922 45.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5099 10.8606 45.7953 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9185 10.3887 44.6068 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4815 10.8924 43.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9029 10.2469 42.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0463 9.4530 42.1113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.4529 8.8125 41.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6320 8.9095 39.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0140 8.0793 38.8108 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1694 7.2152 39.0732 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5125 5.9999 38.5968 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.8536 6.5925 38.9586 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5570 9.7301 39.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8377 9.9196 38.5992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4976 10.4884 38.4453 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9764 9.0382 38.0705 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3034 10.4511 40.9513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6702 12.0730 43.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1314 12.7297 42.3621 C 0 0 0 0 0 3 0 0 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42.4675 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5637 16.4797 43.6555 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5891 13.6899 41.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2527 14.1307 40.4864 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4636 13.1698 39.5168 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2088 12.4780 42.0048 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5487 12.0361 43.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9383 9.1417 42.7751 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5138 8.3453 41.8599 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9313 8.2922 40.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4721 7.2794 39.7627 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.3223 6.2934 40.3605 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.8655 5.6182 39.6543 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.7429 5.0380 40.8382 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 20 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 18 2 0 0 0 0 + 15 12 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 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37.1403 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8901 9.1314 36.4019 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1062 7.5096 36.3756 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3739 7.3859 35.3917 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.1766 7.0821 33.9464 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.2308 7.0909 33.0036 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4209 6.1300 33.5088 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2039 7.6006 33.5965 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4197 8.2234 35.6693 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2629 8.6318 37.1136 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4848 10.5431 38.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5963 11.1920 37.9470 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4988 10.9783 40.1456 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6329 11.7938 43.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9861 12.8402 42.3532 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5896 14.0423 42.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1681 15.1213 42.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1202 14.8634 40.8345 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 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42.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0866 10.2818 41.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2332 10.7266 40.0309 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9418 10.2712 38.8893 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8522 9.4551 38.4319 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4431 8.7084 37.2602 N 0 0 2 0 0 0 0 0 0 0 0 0 + 4.9792 9.3736 36.3880 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7652 8.3638 35.1448 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9467 7.0280 35.3988 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0928 5.9026 34.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5408 6.3950 32.9462 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8668 5.1276 34.1963 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9015 5.2351 34.6957 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2180 7.0286 36.3979 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9865 8.7324 36.9593 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1525 9.0975 39.1704 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.9964 8.1204 38.8095 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.9303 7.9367 39.8074 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6657 8.1528 38.3566 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0132 9.3398 40.5345 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4158 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44.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2488 10.5999 45.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6046 10.0634 46.5995 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5872 9.9163 44.1755 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1734 10.6012 43.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4022 10.0685 41.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8723 10.6356 40.6999 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0013 10.1756 39.4161 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7566 9.1177 39.2780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4211 8.5173 40.2496 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1851 8.9357 41.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9323 8.2237 42.6209 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5561 11.7758 43.5808 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9853 12.8720 42.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8911 12.9657 41.6266 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 23 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 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42.4165 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5429 8.4794 41.4812 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2919 7.8847 41.9152 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5719 8.0459 43.1921 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.3233 6.8392 43.6093 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2433 9.0713 43.7848 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3487 12.2050 43.9144 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0573 12.7017 42.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3137 12.0060 41.5598 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 23 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 20 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 20 1 0 0 0 0 + 21 13 1 0 0 0 0 + 21 9 1 0 0 0 0 + 22 6 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 5.3842 6.1266 44.3801 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2600 6.3462 43.8191 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4430 7.7909 43.6043 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.1727 8.0663 42.4414 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4883 9.2543 42.1672 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6968 10.1398 42.7040 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7156 9.9566 43.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0463 11.0157 44.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0708 11.1847 45.8381 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3366 12.2577 46.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1479 12.7743 47.4797 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9481 12.8770 44.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3000 14.0247 44.7581 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0923 14.4540 43.6039 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5414 13.6886 42.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3885 14.1492 41.2168 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6981 13.3532 40.1552 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2034 12.1574 40.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4287 11.3296 39.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3041 10.2927 39.7202 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4740 11.6804 41.6115 N 0 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0 0 + 6.3785 7.9392 43.2932 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6745 8.8292 43.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7905 8.3020 44.8793 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4575 12.1651 44.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2471 12.5328 42.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6509 11.7534 41.6748 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 24 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 23 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 20 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 13 1 0 0 0 0 + 22 9 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 0 0 0 0 0 0999 V2000 + 5.2634 10.0913 39.6782 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4411 11.2105 39.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2904 11.9933 40.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 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OpenBabel12012218223D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 5.3143 10.8049 39.3713 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4532 11.9171 39.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2498 12.5151 40.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4973 13.6746 40.2015 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1722 14.2922 41.3900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5529 13.7353 42.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1219 14.3575 43.8093 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4757 13.8253 44.9022 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2171 12.7049 44.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6245 11.9545 45.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6180 12.2090 47.3805 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2279 10.7616 45.4759 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2620 10.9024 44.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8157 9.8912 43.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0315 8.6732 43.0304 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7556 7.8138 41.9689 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3013 7.0221 40.1206 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9534 8.0689 41.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3863 9.0754 42.1385 C 0 0 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44.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5601 8.8997 44.1750 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 25 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 11 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 23 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 22 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 9 1 0 0 0 0 + 24 13 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + 7.2167 4.7027 43.3158 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.4983 6.3103 43.3909 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7820 6.5305 42.7632 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5671 7.8682 42.7097 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.3033 7.8794 41.5578 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5571 8.6204 41.4085 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.8499 10.1904 42.3907 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6286 11.5964 42.4026 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0966 9.9232 43.3277 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.5208 10.8644 44.2483 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.5691 10.8039 45.6022 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1030 11.9128 46.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3039 12.4670 47.4064 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4485 12.6361 45.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7072 13.7483 45.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3069 14.2870 43.9208 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6825 13.6699 42.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4100 14.2599 41.5044 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5836 13.5939 40.3718 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1627 12.5138 40.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4434 11.9191 38.9961 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2489 10.7802 39.3476 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5131 11.8293 41.4992 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4060 12.5079 42.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8162 12.0070 43.8382 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3289 8.7326 43.4127 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 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46.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6858 12.2872 47.4325 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3243 10.9862 45.4369 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0977 11.1509 44.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5448 10.1786 43.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9287 10.0516 42.8491 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3210 9.0673 41.9323 C 0 0 2 0 0 3 0 0 0 0 0 0 + 8.5789 8.7348 41.9046 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7915 7.5475 41.0514 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.7239 6.3771 40.8334 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.2622 6.4367 41.6103 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3483 8.4559 40.9256 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8397 8.4477 41.3673 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5443 9.3914 42.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5615 9.4084 42.6943 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4253 12.2529 43.8391 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0309 12.8640 42.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3836 12.4373 41.4324 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 27 2 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 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0 + 5.6727 9.5114 40.7311 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1394 8.8076 39.5969 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0709 7.9219 39.5707 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5106 7.5091 40.7821 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0595 8.0450 41.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6230 7.4300 43.2512 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0429 11.0118 43.3853 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 21 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 0 0 0 0 0 0999 V2000 + 2.9756 16.4734 40.5301 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0125 15.7535 41.8423 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3771 14.4913 41.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4832 13.9996 40.3924 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8195 12.6821 40.2605 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1866 11.9224 41.2428 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1725 12.4311 42.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6532 13.6751 42.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4491 14.1018 44.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8112 13.3472 45.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3875 12.2081 44.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9504 11.3194 45.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1270 11.3638 47.1274 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4904 10.2433 45.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2489 10.4565 43.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6677 9.4581 42.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3783 9.5484 41.4202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8190 8.5604 40.5398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5979 7.5391 40.9704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8736 7.3834 42.2333 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4278 8.3241 43.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8678 8.0333 44.4469 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6309 11.6972 43.5366 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 21 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 15 1 0 0 0 0 + 23 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 6.4901 8.8539 47.2825 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8843 9.6384 46.7959 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0195 9.6569 45.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6233 8.8621 44.4360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7782 9.2740 43.2998 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9019 10.2561 42.8572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2636 11.0388 43.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3859 10.8443 44.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6962 11.7114 45.9648 N 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0 0 0 0 0 0 0 0 0 0 0 0 + 5.7238 9.8182 43.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8066 9.6341 42.3735 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6284 8.6044 41.7839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0584 7.5704 42.5812 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7237 7.5719 43.8958 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1515 8.6906 44.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1064 8.5229 46.1142 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6244 12.1440 43.6945 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 15 1 0 0 0 0 + 23 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 3.8710 11.5172 38.3047 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2955 10.9236 39.4602 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1840 11.7539 40.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7125 13.0173 40.4867 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5049 13.7511 41.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9069 14.9818 41.6342 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7034 15.4827 40.3151 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8323 13.2188 42.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4519 13.8724 44.0698 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7864 13.3721 45.1747 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5246 12.2477 45.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0139 11.5488 46.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9163 11.9019 47.7058 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.6769 10.3889 45.8668 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6441 10.4234 44.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2336 9.4397 43.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6470 8.1427 43.8230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0557 7.0777 43.3517 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8581 7.1620 42.3324 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5266 8.3834 41.9919 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2360 9.4881 42.7936 C 0 0 0 0 0 0 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40.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8622 14.7024 40.4143 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6111 14.7878 39.0174 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6579 13.3255 42.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2350 14.2420 43.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4042 13.9934 44.3692 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0464 12.8875 44.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3389 12.3816 45.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0205 12.9189 47.3047 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0758 11.2330 45.8765 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2051 11.0263 44.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0717 9.9957 43.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3077 10.4724 43.0874 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.1629 9.5529 42.5497 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.0817 8.2514 42.7393 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9737 7.9002 43.7249 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0818 8.8105 44.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1938 8.3692 45.2878 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5448 11.9921 43.8724 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3067 12.1656 42.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6437 11.2180 41.5897 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 8 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 21 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 15 1 0 0 0 0 + 23 11 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 3.7836 11.7298 38.1433 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1607 11.1918 39.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1906 12.0201 40.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6732 13.2386 40.3209 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4738 13.9628 41.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8576 15.1717 41.4312 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7381 15.7296 40.0442 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7360 13.4307 42.7484 C 0 0 0 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 8 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 6 0 0 0 + 16 21 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 25 1 0 0 0 0 + 24 22 1 0 0 0 0 + 26 15 1 0 0 0 0 + 26 11 1 0 0 0 0 + 27 8 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 5.6966 9.3802 40.0349 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7154 10.3916 39.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4509 11.2772 40.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8153 12.3932 40.0065 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5360 13.4284 40.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9574 14.6224 40.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7016 14.6240 39.1054 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7515 13.2760 42.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2381 14.2118 43.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3792 13.9877 44.4252 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9990 12.8924 44.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2364 12.4173 46.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8658 12.9965 47.4198 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9566 11.2424 46.0754 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1385 10.9848 44.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9814 9.9320 44.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3493 10.3841 43.7254 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.2206 9.6319 43.2136 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.7364 8.1748 43.2138 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4900 7.8117 43.6875 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6897 8.6764 44.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8013 8.3347 45.0765 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5267 11.9609 44.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3741 12.1108 42.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8254 11.1797 41.7626 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 8 2 0 0 0 0 + 6 5 1 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3101 11.5854 47.6612 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9218 10.2188 45.6629 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6325 10.2221 44.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1766 9.3439 43.3834 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.7204 9.3838 42.4480 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9209 7.5613 41.9811 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.6753 7.2067 41.5314 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4671 7.9869 42.1708 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8887 8.6807 43.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.6892 7.7124 44.4235 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9191 11.3922 44.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 12 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 29 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 1 0 0 0 + 23 27 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12.9775 45.7131 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7239 11.8082 45.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3109 10.9213 46.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4719 11.1029 47.8163 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8784 9.8618 45.6658 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6641 10.0938 44.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1304 9.2992 43.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4110 8.0269 43.1501 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6153 7.1993 42.2473 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5960 7.4519 41.2506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.3377 8.6640 41.3601 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1250 9.5580 42.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0919 10.9465 42.7347 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9861 11.2873 44.2747 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 12 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 6 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 29 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 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0 0 + 3.7265 13.3505 42.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2823 14.1240 43.8593 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6031 13.7328 45.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3176 12.5910 45.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7682 11.9859 46.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6368 12.5126 47.7153 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5181 10.8310 46.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3859 10.6759 44.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9433 9.6076 43.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0963 8.5027 43.6530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5558 7.4899 42.9373 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6984 7.4618 42.3289 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5917 8.5818 42.5923 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1898 9.5805 43.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1135 10.6461 43.8675 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6689 11.7405 44.2122 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 12 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 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3.7060 13.3494 42.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4702 13.6281 41.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9050 14.8242 40.6955 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6768 15.0730 39.3187 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7377 12.6598 40.0221 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3356 11.5284 40.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7195 10.7266 39.4333 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7472 11.3002 41.6930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3757 12.1662 42.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5983 11.9190 44.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9762 8.6830 44.3551 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 25 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 23 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 16 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 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41.1068 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4897 9.7104 39.9112 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3576 8.6456 40.1082 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8038 8.1681 40.9209 C 0 0 2 0 0 3 0 0 0 0 0 0 + 8.3153 6.9411 41.6030 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8162 9.4241 41.8128 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.7699 8.2895 43.5336 C 0 0 0 0 0 15 0 0 0 0 0 0 + 5.2868 11.5204 43.7679 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 9 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 1 0 0 0 + 16 25 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 23 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 23 1 0 0 0 0 + 23 17 1 1 0 0 0 + 25 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 2.7242 16.6254 42.4104 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0395 15.5493 43.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5690 14.4597 42.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5426 14.3896 41.3243 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8256 13.2311 40.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6584 13.1213 39.5115 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3566 12.2116 41.4808 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4342 12.2706 42.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9037 13.3838 43.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8281 13.4597 44.8256 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3726 12.5287 45.5255 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9235 11.4624 44.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5290 10.3216 45.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8754 10.0700 46.9464 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8356 9.4484 44.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5382 10.0145 43.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9912 9.3179 42.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5489 9.7118 40.9422 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9860 9.1834 39.7561 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9204 8.1887 39.8018 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2431 7.5496 40.9635 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6512 8.0867 42.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1407 7.4533 43.3659 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9735 11.2843 43.6015 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 24 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 17 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 2.8751 16.6515 42.0127 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1733 15.6148 42.9311 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6315 14.4571 42.4153 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.5396 14.2663 41.1015 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8173 13.0522 40.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5856 12.8195 39.3678 F 0 0 0 0 0 0 0 0 0 0 0 0 + 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26 0 0 1 0 0 0 0 0999 V2000 + 2.9253 15.5902 40.2094 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0825 15.0862 41.5144 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5688 13.8649 41.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7311 13.1576 40.3454 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2765 11.9798 40.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3505 11.3499 39.2016 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7340 11.3233 41.5754 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4779 11.9920 42.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8991 13.2529 42.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5371 13.8641 43.9433 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8676 13.2696 45.0579 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5217 12.1223 45.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0360 11.3335 46.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0973 11.6550 47.5171 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.6886 10.2379 45.5953 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5298 10.2854 44.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9753 9.2178 43.3684 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.2185 8.2806 42.3104 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0989 7.2744 42.1192 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8099 11.2278 41.6207 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3514 12.1659 42.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7498 13.2778 41.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1828 14.2581 42.8696 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2338 14.0909 44.1307 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8631 13.0430 44.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0892 12.6138 45.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6205 13.1861 47.1721 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8151 11.4672 45.9600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0109 11.1656 44.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7564 10.0006 44.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0290 8.5415 43.6668 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5460 7.8452 43.5819 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.2486 6.3538 43.4390 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.6183 8.5844 43.8167 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1560 9.7970 44.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1902 10.8499 44.7913 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4449 12.0887 43.8703 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 5 1 0 0 0 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7.3229 9.7640 41.5194 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0114 8.4661 40.4997 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0343 7.5777 40.9575 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6460 7.9605 42.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1077 7.0965 42.9626 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1770 11.0885 43.9294 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6199 11.9944 43.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5604 11.7429 41.7386 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 15 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 10 1 0 0 0 0 + 22 7 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 7.8684 10.4745 35.6279 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.7435 10.2927 36.6278 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4779 9.6136 37.7594 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6194 8.7568 37.5163 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.2126 7.6889 36.7281 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.9633 7.6477 35.5889 F 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0588 6.8315 37.1889 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8097 10.0037 38.9747 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.2858 11.2047 38.9991 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6208 11.4939 40.1646 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4581 10.7525 41.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8047 11.1701 42.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8592 10.3545 43.5029 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5726 10.7194 44.7778 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1995 12.0591 44.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9585 12.8028 44.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4860 14.0798 44.1952 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2772 14.9839 43.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7994 16.2398 43.3947 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8738 16.3777 44.9527 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5258 14.6018 41.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3767 15.4824 40.8958 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4646 14.8305 39.6190 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0575 13.3172 41.6856 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3176 12.4274 42.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1687 9.5390 41.1437 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0165 9.2274 40.1285 C 0 0 2 0 0 3 0 0 0 0 0 0 + 8.2083 8.2872 40.2413 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 3 1 1 0 0 0 + 8 9 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 25 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 18 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 21 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 16 1 0 0 0 0 + 26 11 1 0 0 0 0 + 27 28 1 1 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 3.3080 15.4646 46.1160 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0875 15.6861 44.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4780 14.5777 43.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9828 13.5295 44.5363 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4087 12.4297 43.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0841 11.5473 44.5368 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6062 10.4664 43.8874 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4583 10.3485 42.6079 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7319 11.1958 41.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4577 10.9367 40.4241 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.0316 9.8461 39.7982 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8037 9.2444 38.7031 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9649 10.2089 37.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7809 9.8231 36.6582 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8586 8.7857 36.1726 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4980 8.9140 34.8936 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0705 7.7606 36.2405 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6167 6.5288 37.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2986 6.4836 38.0625 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9313 5.5025 38.7803 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5759 4.6136 38.0543 C 0 0 0 0 0 2 0 0 0 0 0 0 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37.5098 O 0 0 0 0 0 1 0 0 0 0 0 0 + 7.3523 4.2065 35.7072 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9604 7.9092 36.4322 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7883 9.2288 37.1733 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0196 9.9026 39.7268 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6215 10.7570 40.7016 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0994 12.5285 42.7856 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8317 13.2336 43.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3189 12.7171 45.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8650 11.5421 45.1515 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0163 13.1961 46.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 24 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 6 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 + 19 14 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 11 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 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37.3306 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9202 17.4982 36.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4256 17.1236 34.9097 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3679 18.0864 33.8651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7628 19.3063 34.0132 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3673 19.7216 35.2985 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2491 18.8228 36.3910 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1778 16.7988 38.5795 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2547 15.6783 39.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4945 15.3403 40.4844 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 5 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 1 0 0 0 + 18 25 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 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46.8629 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 19 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 10 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 7 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 4 2 0 0 0 0 + 19 27 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 25 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 22 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 2 0 0 0 0 + 29 34 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 2 0 0 0 0 + 33 32 1 0 0 0 0 + 34 33 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 4.7394 8.9228 43.4991 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8471 9.0693 43.9514 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7561 8.1213 43.4679 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.1323 10.0135 44.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4467 10.1366 44.9686 O 0 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19.8758 35.8809 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7082 18.8486 36.9472 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9796 16.6223 38.9263 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4847 15.5794 39.7475 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4302 14.9442 40.9995 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 6 2 0 0 0 0 + 11 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 17 1 0 0 0 0 + 18 28 1 0 0 0 0 + 20 21 1 6 0 0 0 + 20 19 1 0 0 0 0 + 20 27 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 6 0 0 0 + 29 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 29 0 0 1 0 0 0 0 0999 V2000 + 6.2478 12.7168 42.9114 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6996 12.4289 42.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0402 12.7013 40.7479 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8650 12.5852 40.0304 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7817 13.3308 40.7332 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3199 14.1584 39.9125 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3874 14.5221 39.7648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3375 15.2698 38.6454 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5817 15.1882 37.5629 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4444 14.9934 36.0109 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8872 16.1330 35.5298 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6997 16.7782 36.1802 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.2321 15.9797 37.5657 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1593 15.4696 38.2118 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3814 14.5531 39.1913 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7183 12.4191 41.6057 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4127 11.9175 42.4029 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5981 10.7532 43.1190 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.9536 9.3910 42.6691 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5442 8.8353 43.9480 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3962 9.4747 44.9782 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6916 10.6290 44.4399 N 0 0 0 0 0 0 0 0 0 0 0 0 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13.9037 43.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3670 14.9142 43.1709 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2357 14.3150 41.8883 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7071 13.6017 41.1936 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3664 13.8395 40.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4147 14.8001 39.5284 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9503 14.9842 38.4547 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2621 14.0304 37.6741 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0153 12.9085 38.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2509 11.9057 37.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0183 10.9404 37.5434 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7736 10.4267 38.1874 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6920 10.2507 38.6732 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5703 12.9017 39.2708 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4804 12.6326 41.7034 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8783 12.5545 42.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8479 11.4972 43.1758 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.8470 11.0721 42.6097 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6334 10.4915 43.6412 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0260 10.2625 44.5654 N 0 0 0 0 0 2 0 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32 0 0 0 0 0 0 0 0999 V2000 + 2.8287 14.6654 44.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2433 13.7550 43.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6047 14.1023 42.1176 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1795 13.3229 41.2447 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2042 12.7081 41.4629 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3185 12.7216 40.4464 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0610 12.1625 39.1966 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3825 11.9866 38.3109 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6848 12.7449 39.0260 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5464 12.6024 40.0152 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5082 12.4848 40.9860 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4740 12.3632 42.7657 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0516 12.8604 43.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2612 12.5178 45.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7422 13.2164 46.2017 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1620 12.6589 47.2785 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9361 11.6762 46.9463 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9412 11.5832 45.5561 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6716 10.6227 44.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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3.1122 14.5136 46.6784 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6714 13.4559 46.8470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0450 13.0337 45.6317 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7650 11.8508 45.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9391 11.2229 44.3826 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9129 10.0830 44.2178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4152 9.6726 45.2144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8585 10.0209 46.4141 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1486 11.1903 46.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8357 11.6213 47.8909 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6406 13.7665 42.1667 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7527 13.6250 38.6428 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 2 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 30 1 1 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 14 1 1 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 21 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 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40.4911 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4674 9.8624 39.4118 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5953 10.0772 38.3270 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9402 11.2480 38.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9960 11.5644 37.3066 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3412 11.0483 36.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2529 9.8417 35.9818 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6611 11.6547 35.0791 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7188 11.0494 35.7080 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9107 12.1094 39.3580 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9619 12.2509 42.8117 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9885 13.0235 43.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2282 12.6136 45.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6416 13.1261 46.3594 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0688 12.3299 47.3661 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7523 11.3692 46.9405 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9260 11.6095 45.6316 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6216 10.6013 44.9658 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.4391 9.6791 45.5950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.3579 8.9218 44.9706 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.4055 8.8534 43.7317 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5082 9.4220 43.1698 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8928 10.6981 43.7179 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 18 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 17 1 0 0 0 0 + 6 16 1 1 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 12 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 29 1 6 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 33 0 0 1 0 0 0 0 0999 V2000 + 3.1867 14.8150 43.8840 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6121 13.5363 44.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8124 13.1266 45.3622 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3941 11.9897 45.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7136 11.5117 46.8243 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4363 10.2998 46.9589 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6867 9.5910 45.9280 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3501 10.0982 44.7238 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7007 11.2250 44.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4273 11.6360 43.2609 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8941 12.8306 43.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6045 13.3197 41.8871 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5693 12.4264 40.9966 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6051 12.8627 39.4282 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8193 11.9858 38.5389 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4669 12.3298 37.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6669 11.4075 36.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1967 11.5237 35.3611 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6999 10.5304 34.1816 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9968 9.6689 33.4257 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5699 8.9660 32.8388 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6210 9.4290 33.7576 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5449 10.5893 34.4589 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8343 13.4377 37.0480 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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V2000 + 2.6882 16.5554 43.1289 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1151 15.1177 43.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4381 14.5342 44.1693 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0013 13.3043 44.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2949 12.6082 45.2478 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7413 11.4011 45.2250 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0262 10.8374 44.0691 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7010 11.5319 42.8837 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1805 12.7351 42.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6989 13.3006 41.7349 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1941 14.4272 41.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6257 14.9679 40.7909 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9052 14.5379 39.7222 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2252 15.1908 38.4173 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.0886 14.5248 38.0236 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.5888 14.9778 36.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7636 14.4468 36.7184 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9398 14.8440 35.3939 C 0 0 0 0 0 1 0 0 0 0 0 0 + -1.8017 14.6439 34.8609 C 0 0 0 0 0 1 0 0 0 0 0 0 + -3.1858 15.6498 34.6342 C 0 0 0 0 0 3 0 0 0 0 0 0 + -2.9890 15.8874 34.7942 O 0 0 0 0 0 15 0 0 0 0 0 0 + -2.6682 15.0888 33.9454 C 0 0 0 0 0 3 0 0 0 0 0 0 + -1.3176 14.3087 34.6104 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3189 15.7816 36.1186 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3167 16.4434 36.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6875 17.5222 35.9711 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3164 18.4941 36.8881 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2764 19.3822 36.1263 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5599 19.0881 34.6295 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2332 17.8169 34.8590 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6985 16.2682 37.7891 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 4 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 2 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 22 20 3 0 0 0 0 + 23 19 1 0 0 0 0 + 23 18 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 16 1 0 0 0 0 + 25 31 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4871 14.0324 40.7255 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8814 13.1231 41.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3627 11.9179 41.4543 N 0 0 0 0 0 4 0 0 0 0 0 0 + 4.8840 11.1904 42.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6770 10.1311 42.2855 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3614 9.3708 43.2317 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.4713 8.8551 42.4476 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1198 8.1779 42.3261 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5200 7.4871 43.5927 S 0 0 1 0 0 0 0 0 0 0 0 0 + 8.2366 6.6514 44.1344 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2599 6.4481 42.7554 O 0 0 0 0 0 15 0 0 0 0 0 0 + 6.6147 8.7899 44.1791 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7109 11.5343 43.7469 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1671 12.6967 44.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0618 13.0739 45.3498 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4601 12.4152 46.3718 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9171 13.1568 47.4384 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1187 14.2908 46.6559 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3884 14.2925 45.4919 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7693 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OpenBabel12012218223D + + 33 38 0 0 1 0 0 0 0 0999 V2000 + 2.1998 13.4613 38.0286 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7068 14.7651 38.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7365 15.3188 36.9661 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0163 16.6847 37.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7960 17.3187 35.9338 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1237 18.7214 35.7939 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7668 19.1744 36.7278 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7132 18.5201 37.9613 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3264 17.2725 38.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1066 16.6512 39.3008 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9036 15.4254 39.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7691 14.8578 40.5603 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4274 14.3279 41.2892 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0216 12.8920 41.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3650 12.3602 42.4825 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1163 11.2010 42.1969 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.7334 10.6017 43.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5849 9.8701 43.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0610 11.0509 44.5609 N 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42.1196 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4118 10.6986 42.6233 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7886 11.7810 43.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6227 11.7218 44.5892 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2884 12.7900 45.5017 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0742 13.6835 44.8335 N 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9070 12.4755 43.2907 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8991 12.2937 41.7549 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3508 14.0694 40.1969 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5006 14.2019 39.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1520 15.5466 39.3432 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6088 16.2620 38.4322 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9335 17.8807 38.2525 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8840 18.7369 38.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5989 19.4399 36.5135 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1684 18.9742 35.4636 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5935 19.0891 34.6717 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6448 18.2812 35.0849 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0213 19.8937 36.5601 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4641 20.7120 35.4880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1157 21.6807 35.7046 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6558 21.7756 37.7002 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6351 20.7975 38.5028 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5208 19.6338 37.8025 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1098 18.5854 38.2658 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9397 13.6225 38.9638 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1836 11.0550 37.1777 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.4354 10.5052 36.0176 C 0 0 0 0 0 3 0 0 0 0 0 0 + -1.9014 10.0510 34.9896 O 0 0 0 0 0 1 0 0 0 0 0 0 + -2.1847 10.5938 35.9503 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 3 38 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 13 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 9 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 35 3 0 0 0 0 + 25 29 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 26 1 0 0 0 0 + 30 31 2 0 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.3233 12.2801 39.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5374 12.0678 39.8137 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9654 11.6145 40.4369 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8836 10.6269 41.4236 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.5960 9.3017 40.6421 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.6028 8.4670 41.3243 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1556 7.1373 40.3391 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8078 6.7084 40.1092 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.7781 5.2898 40.2142 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.1103 4.6451 39.8001 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.3233 3.2759 40.5396 C 0 0 0 0 0 15 0 0 0 0 0 0 + 8.0809 3.3066 40.5954 N 0 0 0 0 0 15 0 0 0 0 0 0 + 7.6573 4.5488 40.6367 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7260 7.3517 40.0298 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.8774 8.7219 39.8056 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7436 11.9393 41.0994 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6843 13.7419 40.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9896 14.8243 40.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8059 14.6397 39.8196 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9281 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0 0 0999 V2000 + 3.7944 19.5034 39.6851 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0382 18.4027 39.2388 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3005 17.2500 39.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2956 17.0616 39.9761 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8539 15.7067 40.1230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5141 14.8284 40.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1476 13.6291 40.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3632 13.4969 39.2097 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5412 12.0590 39.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6737 11.0578 37.7635 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7734 11.4205 39.7579 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3440 9.6538 39.9588 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1008 9.3080 41.2421 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.1260 8.9899 40.8940 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.7144 9.2177 41.4472 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7248 8.6149 42.3931 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.9619 7.9618 43.0454 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.7158 6.4766 42.7094 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.8940 5.5159 43.0441 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.6983 5.8915 43.7481 C 0 0 0 0 0 1 0 0 0 0 0 0 + 10.4015 7.6154 44.5079 N 0 0 0 0 0 1 0 0 0 0 0 0 + 10.0444 8.5414 43.6078 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6934 9.0898 42.9247 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7008 9.4431 42.2911 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.8687 10.3655 42.8603 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5228 12.9362 41.3111 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2055 14.9176 39.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7111 16.0124 39.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1291 15.6387 39.2116 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1955 14.4445 38.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1886 13.7857 38.1925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.1749 12.4830 38.0374 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.8933 11.8533 38.7277 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0098 12.5508 39.5408 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2712 13.8816 39.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 28 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 26 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 1 0 0 0 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9.4657 11.5246 44.1583 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5918 10.2515 43.9258 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8662 9.0431 43.9796 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6934 8.9856 44.5625 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8479 10.0893 44.3275 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5411 11.4230 43.7018 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.7704 12.6760 43.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4319 13.1361 45.1574 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8646 14.3640 45.3476 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6287 15.1187 44.1621 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7970 14.5600 42.9591 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3901 13.3536 42.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7432 13.0234 41.5802 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9875 13.6998 40.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5333 14.7594 39.8441 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6656 15.2804 38.9013 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5729 14.6737 38.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8707 15.0792 37.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9991 14.4160 36.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3425 16.3041 36.5636 C 0 0 0 0 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42.7256 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5563 8.9619 41.8161 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2157 9.3577 40.5124 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5315 10.5047 40.4503 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1853 11.0378 41.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7632 12.2383 41.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4502 13.1573 40.5289 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5101 14.6140 40.4249 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7642 15.2114 39.4081 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8192 14.5307 38.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1126 14.8380 37.7183 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4376 15.8192 36.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0870 16.8924 37.1528 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9969 17.8342 36.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6016 19.2137 36.2778 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7344 19.8821 34.9927 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9239 19.4397 33.8912 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2718 18.2992 33.9398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3417 17.4924 35.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6072 15.9508 35.3195 S 0 0 0 0 0 0 0 0 0 0 0 0 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39.8558 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6809 13.8160 40.9684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9716 10.3014 44.5944 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4985 9.0864 44.0759 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 2 1 1 0 0 0 + 5 33 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 6 0 0 0 + 8 9 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 14 1 1 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 30 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 27 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 23 2 0 0 0 0 + 29 21 1 0 0 0 0 + 30 31 2 0 0 0 0 + 31 16 1 0 0 0 0 + 33 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 9.2623 7.8386 41.9033 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.7477 9.1891 41.6416 C 0 0 2 0 0 3 0 0 0 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4.3073 13.8917 40.6721 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6990 14.6250 39.6632 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6172 14.0186 38.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8912 14.6016 37.8916 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3539 15.7431 37.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1698 16.6886 37.7368 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2036 17.7641 36.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9792 18.8953 37.0679 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1420 19.7644 35.9807 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3012 19.6454 34.7651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4103 18.5920 34.6861 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4819 17.5831 35.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5881 16.1549 35.6970 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2900 12.5750 39.1260 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9811 11.8775 40.0129 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8078 11.1005 42.3922 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4390 10.0422 41.9427 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 1 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 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14.3890 40.6409 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6138 11.7519 45.1599 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1521 10.5399 45.0298 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 31 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 1 0 0 0 + 6 7 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 12 1 6 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 28 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 27 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 28 29 2 0 0 0 0 + 29 14 1 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 0.9981 15.4457 35.5082 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.9920 16.0647 36.2363 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4242 15.7671 37.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8770 14.7034 38.1579 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3639 14.1722 39.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1025 12.6656 39.3784 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6004 11.9414 40.3881 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2062 12.8004 41.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4022 12.1971 42.6453 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7206 12.9822 43.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8635 13.9645 44.1916 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0961 14.4343 45.3584 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1652 14.0231 46.1239 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9816 13.0457 45.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7563 12.4094 44.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5724 11.3180 44.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4978 11.0065 44.9622 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.3505 10.1880 44.6476 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2954 9.4585 43.3399 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.8642 8.3397 43.3793 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3449 7.4242 44.4343 O 0 0 0 0 0 1 0 0 0 0 0 0 + 7.0005 10.5319 42.2785 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1125 11.6296 42.7405 C 0 0 0 0 0 2 0 0 0 0 0 0 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44.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4852 12.2060 43.0918 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3616 12.7734 41.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9389 11.9860 40.7456 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6122 12.6577 39.6211 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6767 14.1615 39.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2166 14.7325 38.5054 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7013 15.8661 37.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3590 16.2889 36.7463 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0564 17.4721 36.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8530 18.3926 35.5071 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5076 19.4363 35.5500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5962 19.7038 36.6112 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6209 18.7646 37.7236 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9333 17.7177 37.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8648 16.5965 38.3694 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3093 14.8055 40.5040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5093 14.0764 41.7531 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0996 10.9245 42.9744 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2236 10.3042 42.3470 C 0 0 0 0 0 2 0 0 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4292 16.6496 36.4349 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3714 13.0537 39.2893 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6907 12.2900 40.3265 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2471 10.8935 42.8170 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3365 9.9433 42.4127 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 6 0 0 0 + 17 16 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 21 2 0 0 0 0 + 27 19 2 0 0 0 0 + 28 17 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 14 1 0 0 0 0 + 30 6 1 0 0 0 0 + 31 30 1 0 0 0 0 + 31 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 7.7584 10.4582 38.7599 O 0 0 0 0 0 1 0 0 0 0 0 0 + 8.0104 10.0685 40.0172 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3572 10.7998 41.1461 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.1432 10.2280 41.1128 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1749 10.7941 42.1625 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8606 11.4136 43.1543 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1922 11.9831 44.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4942 11.7126 45.5013 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9615 12.0244 46.5929 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9336 12.8283 46.5284 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5432 13.2744 45.3861 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1582 12.8116 44.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4657 12.7815 42.9497 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6119 13.5094 42.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3546 13.2707 40.5957 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4400 14.1703 39.6178 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1952 15.3277 40.1781 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.5418 16.0335 39.2997 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8345 16.4942 38.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8955 16.8788 37.6893 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6233 18.0341 37.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2852 19.3604 36.8586 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0748 20.0502 35.6406 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1364 19.6120 34.7937 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3676 18.5170 35.0981 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7409 17.7864 36.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2327 16.5716 36.7594 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7651 15.6066 41.5044 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1135 14.6485 42.4575 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2102 10.9062 43.5628 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0615 10.7937 42.4236 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 31 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 6 0 0 0 + 17 28 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 21 2 0 0 0 0 + 27 19 2 0 0 0 0 + 28 29 1 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 9.4923 9.9010 43.7583 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3389 10.0979 43.5361 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5293 10.6817 44.4764 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.7336 11.9631 44.9035 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3443 12.6543 43.8038 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1487 12.7468 43.2746 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2262 13.5237 43.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5574 14.2472 45.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5987 14.6998 45.7132 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3074 14.5918 45.4546 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9965 14.0649 44.3012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9529 13.4796 43.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5457 12.6533 42.4945 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3682 13.2797 41.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9355 12.4449 40.1681 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4222 13.1448 39.1434 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6394 14.6541 39.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1460 15.2097 37.9045 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6236 16.3391 37.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4875 17.2325 37.7041 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4706 18.2155 36.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2237 19.3912 36.7249 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3235 20.1067 35.4875 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5177 19.7053 34.4055 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6655 18.6847 34.5813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7651 17.8897 35.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2395 16.6920 36.0408 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4929 15.2578 39.8267 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6227 14.6784 41.1663 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9661 11.4231 42.6258 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1862 10.4404 43.7901 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3269 18.1153 36.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1945 17.0348 37.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6542 15.0973 39.5195 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1865 14.4609 40.6473 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2379 11.6217 45.4820 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1335 10.0854 45.7935 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 1 0 0 0 + 3 31 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 7 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 28 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 27 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 28 29 2 0 0 0 0 + 29 14 1 0 0 0 0 + 30 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 3.1744 14.1339 46.9474 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8309 13.2598 45.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5278 12.3309 46.2154 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9642 11.9849 44.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9956 10.9040 44.8523 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.6451 10.4607 45.9326 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5861 9.7351 45.7647 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3710 9.3540 44.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1116 8.2787 44.2534 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3990 10.0308 43.9694 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.7420 9.4542 42.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2313 9.3941 42.7698 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7671 8.8829 41.5028 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6409 8.3992 40.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5978 7.9086 39.4182 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3094 7.3140 40.0698 F 0 0 0 0 0 15 0 0 0 0 0 0 + 2.8054 8.4631 39.2384 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5860 7.0384 38.8324 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8973 8.5787 40.5573 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5759 9.0929 41.5659 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4405 12.8070 43.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5629 13.0985 42.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6473 12.6968 41.8986 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9752 13.0789 42.1405 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0234 13.4382 40.6855 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.0829 14.2945 39.6928 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5591 13.1104 40.4175 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5482 13.7989 42.0783 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6763 14.4428 42.9423 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6495 14.4025 44.2286 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6510 13.5754 44.7068 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 1 0 0 0 + 10 8 1 0 0 0 0 + 10 5 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 15 1 0 0 0 0 + 19 14 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 11 2 0 0 0 0 + 21 31 1 0 0 0 0 + 21 4 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 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0 0 0 0 0 0 + 2.6132 19.9770 32.0280 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2771 18.2874 31.7064 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7403 17.3913 32.7022 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5811 18.0061 34.0878 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6543 16.9342 34.9777 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7035 15.1516 39.3853 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3684 14.4827 40.3276 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2560 11.9322 43.6812 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.7654 12.0793 44.2848 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3923 11.6184 45.6288 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.7326 10.9611 46.3695 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.7178 10.7214 47.7758 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8207 10.0425 48.0389 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6809 8.9241 46.3642 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6230 10.1541 45.3870 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.1951 10.5199 43.9295 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 21 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 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14.8516 36.8949 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7954 15.8991 35.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2180 15.9797 34.7670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5706 17.0892 33.9663 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2419 18.1688 34.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6378 19.1684 33.7038 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6110 20.0496 34.0749 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9360 19.9999 35.3609 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3819 19.0407 36.2499 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7398 17.9850 35.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6286 16.9095 36.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9480 14.2566 38.9586 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6817 13.8718 40.1365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2776 11.9783 43.6711 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8565 11.5345 43.7572 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8229 11.8385 45.4710 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4898 11.3374 46.4167 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.6144 10.8360 47.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9671 10.4539 47.7467 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9851 9.7999 46.1884 O 0 0 0 0 0 1 0 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3 0 0 0 0 0 0 + 3.1690 12.2224 38.9243 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8926 12.8235 38.3008 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9788 14.0974 37.9168 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.2417 14.7526 36.9252 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2877 15.5414 36.5218 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0577 16.7014 35.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5733 17.1170 34.8213 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0811 18.2675 34.3010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9992 18.9761 34.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7342 19.8705 34.2682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6939 20.5818 34.8543 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0055 20.3267 36.1438 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2489 19.3518 36.8240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2680 18.6551 36.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8023 17.4847 36.6890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5879 14.5705 38.6532 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5714 13.7489 39.4701 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9410 12.4919 43.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3240 11.0645 43.4547 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8831 10.6863 44.7081 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4773 11.5791 45.9600 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.4410 11.3356 47.2892 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8754 12.2735 47.8678 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7809 13.2428 46.8789 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0810 12.5805 45.6122 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9921 13.1029 44.3263 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 7 1 0 0 0 0 + 8 21 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 20 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 5 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 31 2 0 0 0 0 + 24 25 2 0 0 0 0 + 26 25 1 6 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 26 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 5.8473 10.1987 44.7573 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2860 11.1223 43.8796 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1380 10.6206 42.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4097 9.5248 42.2338 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3513 11.3885 41.5416 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.6983 11.8340 40.4269 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8403 12.5771 40.2884 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6386 12.6973 39.8133 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.9756 13.2286 38.7882 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5571 14.1289 38.4925 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0473 15.4886 38.0369 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.7959 15.6740 36.8457 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3692 16.8917 36.3365 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1800 17.7436 37.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6248 18.9973 36.6763 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6817 19.6372 37.2564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1816 19.1215 38.2624 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7863 17.9018 38.7044 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6526 17.2150 38.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0775 16.0796 38.6694 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9915 11.8983 40.2811 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4604 11.3989 41.5360 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8807 12.3859 44.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8958 12.6355 45.7441 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3804 13.7908 46.2491 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9055 14.8078 45.4941 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2464 14.6130 44.1883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6071 13.4673 43.6210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 23 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 6 0 0 0 + 11 20 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 21 7 1 1 0 0 0 + 21 6 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 5 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 27 1 0 0 0 0 + 28 23 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 3.7680 13.3019 43.1081 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6413 12.2892 42.6154 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9728 12.4674 41.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1286 11.9367 41.5539 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1261 13.3343 40.7524 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8615 12.7783 39.7973 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0199 13.1857 38.9294 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6021 14.4298 38.7945 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.7999 15.2400 37.9505 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8743 15.6419 37.1029 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1167 16.6369 36.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3907 16.4289 34.9664 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.3633 17.4671 34.0144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0927 18.5175 34.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3844 19.4440 33.0638 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4231 20.4970 33.0967 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1170 20.6215 34.4230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7061 19.8364 35.4711 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7494 18.6911 35.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7478 17.8032 36.2899 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6828 15.0369 39.8188 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0761 14.7212 40.6737 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1574 11.7750 43.8174 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5379 12.0293 45.2704 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0463 11.4263 46.3245 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5273 10.6548 46.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6924 10.1359 47.4892 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0800 9.3055 47.0867 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3484 9.3619 45.4526 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9106 10.1611 45.1046 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7475 10.6512 43.7315 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 7 1 0 0 0 0 + 8 21 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 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33.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7564 19.4919 32.3855 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5759 20.4984 31.9230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6067 20.8852 32.7814 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6693 20.1872 34.1035 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7660 19.1359 34.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7766 18.6134 35.6619 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8789 15.7697 39.2794 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7872 15.0576 40.1903 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9067 11.7646 43.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1986 10.3069 43.8465 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3582 9.9023 45.0824 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2753 10.7939 46.2165 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3452 10.6757 47.6911 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0475 11.5564 48.1613 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8022 12.2091 47.2503 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9773 11.9027 46.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9655 12.3925 44.6989 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 3 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 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14.1403 38.5489 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1364 15.0264 38.4369 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3383 16.2774 39.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2774 17.3868 38.3232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5687 18.6412 38.9023 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6574 18.6206 40.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0160 19.7812 40.9479 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0573 19.7565 42.3264 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0361 18.6481 42.9504 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9939 17.5601 42.2716 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7267 17.4678 40.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9239 16.3605 40.3483 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6788 11.8123 39.4773 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2023 10.7129 39.7532 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9252 7.8806 40.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0658 6.9907 40.0063 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4909 5.6684 40.7050 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9080 5.3357 40.2416 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.5820 6.1775 40.5222 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.2474 7.4937 40.2029 C 0 0 0 0 0 3 0 0 0 0 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16.5039 36.2247 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3414 15.1159 35.9245 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0532 14.0664 40.5253 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3675 12.8864 41.1886 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 13 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 10 1 0 0 0 0 + 12 8 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 2 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 30 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 6 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 22 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 20 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 31 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 3.4825 11.8709 40.8310 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0527 13.2211 41.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0973 13.0129 41.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0553 13.3826 41.5431 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0341 12.2822 43.1130 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.2955 11.1747 43.2277 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8091 10.1778 44.2239 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2048 10.7371 45.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0362 10.4188 46.8021 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2794 11.1201 47.7029 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8288 11.8845 47.0064 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6708 11.6518 45.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7581 12.2949 44.0768 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8423 14.2178 40.1137 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7687 13.9953 39.1926 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4536 15.0013 38.3574 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9593 15.9578 38.2150 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8754 16.9463 37.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3446 16.6120 36.1246 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2767 17.7978 35.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7654 17.6661 34.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1031 18.7888 33.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8258 19.1197 32.0576 C 0 0 0 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OpenBabel12012218223D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 4.1765 20.8184 34.2738 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0739 19.7213 34.4102 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.3250 19.5470 33.3211 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4792 18.4761 33.4172 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5071 17.5264 34.4286 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3847 17.8124 35.3774 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.5865 16.7908 36.3868 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0962 16.1239 37.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5000 15.3894 38.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6823 15.7608 38.6803 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0933 15.1289 39.8068 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6461 14.0272 40.1117 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2496 13.3943 41.1965 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1908 13.1626 41.7192 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8308 12.9761 41.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7259 13.1252 41.2386 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0346 12.3730 43.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0720 11.3867 43.4642 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2228 10.8990 44.8644 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2819 11.3168 45.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2460 11.0324 47.2667 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6132 11.6758 47.8697 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7354 12.7616 46.9758 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6302 12.0678 45.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3561 12.5119 44.0186 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8062 13.3512 39.1668 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0354 14.0877 38.4772 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8612 19.0554 35.5276 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 28 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 27 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 25 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 20 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 12 2 0 0 0 0 + 27 26 1 0 0 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OpenBabel12012218223D + + 33 37 0 0 1 0 0 0 0 0999 V2000 + 3.3396 10.4642 39.3445 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3373 11.4962 39.9501 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0339 11.0820 40.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0156 11.8313 41.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1179 9.7683 41.1566 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3628 8.8105 41.2634 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7996 7.8350 42.3329 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9271 7.7309 42.3169 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.6237 6.5830 43.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3332 5.9737 44.2355 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1514 4.9507 44.4005 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.1462 4.3507 43.7967 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3872 4.9503 42.7352 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.6912 5.9530 42.3654 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6698 8.9261 41.2214 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0065 12.8266 39.6975 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1367 13.0641 38.4622 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5685 14.1862 38.8022 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2062 15.1316 39.2446 C 0 0 1 0 0 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44.8917 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3444 11.9415 45.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9665 12.6172 46.3028 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1175 13.2961 47.4170 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1458 13.4379 47.7544 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6361 12.6287 46.9728 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5163 12.2135 45.7662 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8644 12.2685 42.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5896 12.1207 41.0740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8876 13.0614 40.4587 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6347 14.2167 41.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7734 15.1480 40.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4333 15.3213 39.5386 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6986 16.2858 38.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0250 15.8177 37.5278 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2294 16.5231 36.3592 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8416 17.8003 36.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7749 18.7077 35.3438 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5916 19.7564 35.1763 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4732 20.0545 36.1735 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3762 19.2097 37.2989 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5496 18.1123 37.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5399 17.2684 38.4542 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0041 14.4250 42.4756 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4947 13.4222 43.1221 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 5 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 2 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 27 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 25 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 17 1 0 0 0 0 + 27 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 7.8017 8.2046 42.2389 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2439 8.9628 41.7644 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9783 9.8150 41.7715 C 0 0 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18.2826 34.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1447 19.0525 33.3736 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9017 20.1839 33.0736 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8234 20.5632 34.0661 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6227 19.9007 35.4092 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9270 18.7298 35.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1002 18.0071 36.7733 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6996 12.9896 38.9453 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4663 12.2734 39.7476 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 8 13 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 5 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 28 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 2 0 0 0 0 + 29 20 1 0 0 0 0 + 30 17 2 0 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37.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0993 16.1129 36.4143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9654 16.9128 35.2410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4955 18.1487 35.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4239 18.9581 34.0048 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3030 20.0422 33.7460 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1411 20.4876 34.7935 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9965 19.8028 36.0295 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2463 18.6074 36.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3944 17.8155 37.3379 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4542 14.5745 40.6701 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1439 13.6557 41.3974 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 3 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 28 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 21 1 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10.7892 39.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5340 9.8409 40.1385 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6713 11.4456 41.8229 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2613 12.3117 42.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4652 12.0725 44.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 6 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 9 2 0 0 0 0 + 12 19 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 18 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 4 1 0 0 0 0 + 20 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 32 0 0 1 0 0 0 0 0999 V2000 + 5.7128 7.0556 37.7096 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1440 8.1530 37.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1680 9.0896 37.8942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5047 10.0667 38.5956 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.5584 10.6640 39.7164 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3494 11.9266 39.5267 C 0 0 2 0 0 3 0 0 0 0 0 0 + 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0 0 + 5.3242 15.1737 39.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9153 16.1077 39.2966 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6704 15.7429 38.4190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6292 14.2750 37.9335 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9384 13.2931 38.5887 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3699 13.7691 39.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7169 12.7457 40.6441 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5443 12.1185 43.9262 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5117 12.8048 44.9046 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5105 12.2420 45.6544 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8559 11.1639 45.2590 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.7854 10.1340 45.7139 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0033 9.0434 44.8483 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6687 9.2526 43.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3160 8.2600 42.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8493 7.0513 43.0634 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.2624 6.3628 41.9967 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1675 7.1696 41.0611 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3309 6.6908 39.6725 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.6479 8.3026 41.4804 C 0 0 0 0 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10.0233 43.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8153 9.3964 43.3942 N 0 0 0 0 0 2 0 0 0 0 0 0 + 9.3205 9.0365 44.6155 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.0501 9.4983 45.8511 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4729 10.5899 45.6934 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6342 10.5809 44.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3085 10.9536 44.5491 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7420 12.6694 43.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6252 13.1712 44.9775 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1543 14.5094 44.7086 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9485 14.6594 43.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4049 15.4001 42.3982 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2864 14.4300 40.9353 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2391 14.1999 40.5228 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4635 15.0026 39.4317 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5887 15.5698 38.5884 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8178 16.5440 37.6487 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5428 17.2028 38.0185 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0408 16.7976 38.9748 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.2857 17.8181 39.1183 C 0 0 0 0 0 2 0 0 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43.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6859 8.6161 44.1426 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8190 7.5909 43.2066 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2253 7.8728 41.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2180 7.0113 40.9632 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7433 7.4499 39.7746 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0085 8.6286 39.4628 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4595 9.4537 40.3332 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3419 9.1470 41.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3068 10.1627 42.4972 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1776 11.7528 45.1886 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.6543 11.8447 46.4107 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8224 12.9632 46.3427 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8107 13.4600 45.1571 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.0923 14.4782 44.6126 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2480 14.6895 43.2952 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9782 13.7653 42.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7685 13.9700 41.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9546 14.8934 40.5830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5764 15.0351 39.2947 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7762 14.0746 38.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5275 14.0328 37.0333 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5396 13.0140 38.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9579 12.1803 37.9363 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0023 13.0035 40.1707 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5546 12.7698 43.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5447 12.6374 44.3518 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 6 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 3 2 0 0 0 0 + 13 2 1 1 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 28 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 25 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 20 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 16 1 0 0 0 0 + 29 13 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 37 42 0 0 1 0 0 0 0 0999 V2000 + 8.0754 9.0021 44.9897 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9505 9.7298 43.7994 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.7300 8.4504 43.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5098 10.3740 43.6119 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.4031 10.7268 42.1722 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9494 11.1042 41.8699 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3385 11.4249 42.8988 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0853 12.5693 43.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7921 12.7735 44.5444 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1360 13.9396 44.8904 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0106 15.0506 43.9531 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4854 14.7859 42.6766 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8276 13.5443 42.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1570 13.4940 41.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5348 14.2788 40.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1654 14.6670 40.1761 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4317 14.7690 38.8929 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1771 15.3372 37.8778 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.5406 15.6542 36.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4774 15.1531 36.4285 O 0 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5.0831 10.3913 42.4370 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6327 11.2504 43.3557 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7529 12.1607 43.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7519 12.2258 45.3294 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9251 12.9627 45.8898 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2341 13.9283 45.2104 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3174 13.9707 43.7897 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0560 13.0756 43.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0895 12.8251 41.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8154 13.8531 41.0880 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8241 13.4541 39.5870 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5799 14.6612 38.6224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5236 15.2455 39.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6757 15.5209 37.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6180 15.1417 37.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3127 16.3856 36.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7353 16.7236 35.6993 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4215 17.8487 35.2754 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.2503 18.7467 34.2217 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1453 19.6352 33.8922 C 0 0 0 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43.4101 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1052 11.9818 43.5323 N 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1868 12.9979 44.1542 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.6001 13.8100 45.1361 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8020 14.6058 45.6782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4467 14.7014 45.3370 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0489 14.0531 44.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9738 13.2018 43.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5187 12.4137 42.7258 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5247 12.9419 41.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9260 14.3071 41.2246 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6782 14.9263 40.0099 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6526 14.3617 39.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0422 14.7370 38.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0699 14.2159 37.7835 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4948 15.9080 37.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1719 16.1737 36.2936 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7149 17.3470 35.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5949 18.1476 34.8502 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2443 19.3459 34.7409 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9906 19.8294 35.8054 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9568 19.1362 37.0240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3442 17.8904 37.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2242 16.8924 37.9275 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3525 12.8853 39.5010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9697 12.1106 40.4088 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3508 11.9398 44.1922 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.3062 11.1772 43.5735 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 1 0 0 0 + 6 7 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 12 1 6 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 29 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 28 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 29 30 1 0 0 0 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O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4126 16.2415 37.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9178 16.5327 36.1668 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6283 17.6097 35.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4038 18.4073 34.6471 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2220 19.4037 34.4074 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0705 19.8859 35.4732 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2224 19.1940 36.8189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5048 17.9604 36.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5724 16.8406 37.5188 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9761 14.6959 40.6374 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6710 13.8174 41.7458 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5033 10.0752 44.9422 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1381 8.8415 44.6001 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 31 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 6 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 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38.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0711 13.9574 38.3695 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9475 14.1352 39.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2465 14.4892 39.8965 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0343 13.9099 40.8442 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5097 13.1243 41.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2987 12.4861 42.6766 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8258 12.3011 43.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1455 13.3483 44.5246 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0109 13.2509 45.8488 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5206 12.2841 46.5915 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1072 11.2203 46.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3377 11.2495 44.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1911 10.3351 44.1386 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2745 10.5937 43.4204 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9489 9.1828 43.2686 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9628 8.2784 44.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1814 8.6820 45.3525 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6899 9.4613 45.1570 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0899 13.0080 41.8725 C 0 0 0 0 0 3 0 0 0 0 0 0 + 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5.0177 12.2919 45.3574 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9294 11.8561 44.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6237 10.7929 43.7584 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6617 9.8337 43.0344 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5676 9.0617 43.6323 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8865 8.6384 44.6895 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3692 9.4634 45.5393 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8016 10.5654 44.8763 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1510 14.0346 40.9849 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7922 14.8800 39.9435 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4775 17.2190 38.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6904 18.4129 37.8176 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 26 2 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 25 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 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5.4656 12.5475 45.2202 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1939 11.9489 44.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1161 10.9699 43.6854 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5580 9.7686 43.1000 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0325 8.8019 43.7191 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5149 8.4173 44.7581 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9271 9.8131 45.5388 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3019 10.8219 44.6227 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8067 11.9592 40.1242 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0421 12.8316 39.2860 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3999 16.7697 37.9562 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5388 17.8765 37.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3323 18.9339 37.3695 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 29 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 28 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 27 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 1 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 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0 + 5.5397 11.5690 42.5444 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5781 11.5606 43.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2966 10.7598 44.4451 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0652 10.9427 45.8211 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6240 11.3691 46.1372 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0640 12.0401 45.3790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2023 11.9917 43.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6329 13.0224 42.8741 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8906 14.7391 40.7708 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6249 15.6165 39.6633 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.7309 19.0748 38.5707 N 0 0 0 0 0 2 0 0 0 0 0 0 + 0.8588 20.1109 37.8083 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 23 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 6 0 0 0 + 4 5 1 0 0 0 0 + 4 22 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 21 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 1 0 0 0 + 8 21 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 19 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 18 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 1 1 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 24 0 0 1 0 0 0 0 0999 V2000 + 9.8737 8.4288 36.6033 C 0 0 0 0 0 15 0 0 0 0 0 0 + 8.0086 10.0391 35.3694 N 0 0 0 0 0 15 0 0 0 0 0 0 + 8.5119 9.8956 39.5683 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.8977 11.1564 40.6149 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.5524 11.6759 40.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7017 12.3517 42.2896 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.1549 11.8307 43.0080 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2990 11.9206 43.8037 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4261 12.5647 43.9660 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0461 13.4359 42.9074 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6920 13.3104 42.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6139 14.2580 41.7427 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3734 14.6897 40.8168 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7097 15.6867 39.6855 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1173 16.3129 38.6591 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9257 15.8747 39.0333 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2516 17.1202 39.7377 N 0 0 0 0 0 15 0 0 0 0 0 0 + 3.5062 15.6929 38.2143 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4576 18.4448 37.6842 N 0 0 0 0 0 15 0 0 0 0 0 0 + 1.8662 17.8972 36.0933 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1389 18.1685 34.5465 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.6240 16.8116 33.6215 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.5876 17.0564 34.1554 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.9083 18.5687 33.0027 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2178 17.4962 35.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0942 18.3736 34.7343 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6639 17.1079 36.1487 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8876 17.1192 36.2586 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1885 14.1634 39.2103 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0444 14.3841 40.4043 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3883 11.7100 40.1483 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1825 12.3933 38.8191 C 0 0 0 0 0 15 0 0 0 0 0 0 + 8.2673 10.2014 38.3174 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 11 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 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40.7886 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8327 15.4692 43.4513 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7290 14.2703 44.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1924 14.1783 45.4969 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8868 13.0241 45.5296 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8113 12.3811 44.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5405 11.1497 44.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8369 11.0260 44.6707 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5361 9.8979 44.3620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0673 8.8398 43.6111 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8286 9.0354 43.1208 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1640 10.1951 43.2347 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1686 13.1873 43.5517 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4875 15.6014 36.1594 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0149 16.5343 35.2885 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7502 17.5992 35.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1198 18.6256 34.9852 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 14 1 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7.1859 7.4834 44.3378 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.9149 8.8839 44.0631 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1611 10.0604 44.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7855 11.5188 43.9003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5901 11.9180 43.8944 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5451 11.9450 42.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 23 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 11 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 15 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 11 1 0 0 0 0 + 22 14 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 21 24 0 0 0 0 0 0 0 0999 V2000 + 2.8056 15.1530 45.1788 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4484 14.1998 44.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3920 14.3841 42.9219 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8712 13.3800 42.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6868 13.5201 40.7256 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0717 12.5356 39.9117 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7180 11.4098 40.3307 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8758 11.2323 41.7216 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4716 12.2120 42.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5731 12.0590 43.9345 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0581 11.0875 44.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6520 9.8529 44.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0514 8.6728 44.7554 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5522 7.4422 44.2868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7573 7.4306 43.6255 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.4874 8.6205 43.4896 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9396 9.7863 43.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9381 11.2088 43.5107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7727 11.4167 46.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1474 12.6221 46.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0269 13.0065 44.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 21 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 9 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 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8.7754 44.8852 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5554 7.5174 44.6003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8144 7.4519 43.8409 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5501 8.6416 43.7332 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9843 9.8200 43.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9878 11.1838 43.4861 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7343 11.6027 45.9351 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1156 12.8009 45.8110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0441 13.0999 44.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 21 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 9 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 19 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 12 2 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 5.5681 20.1041 37.4099 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5978 19.0166 37.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7123 18.8015 36.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7539 19.6481 35.6467 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9530 19.3246 34.4527 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1929 18.1669 34.4916 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3215 17.2018 35.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5886 16.0617 35.4615 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5123 15.2029 36.5615 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2199 15.5346 37.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8804 14.9098 38.9008 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2950 13.6894 38.9514 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0251 13.3538 40.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7222 14.1355 41.0287 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3903 13.4864 42.0085 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3332 12.1991 42.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9794 11.3305 42.9993 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.0086 11.2255 44.3579 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5934 12.2082 45.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9231 12.2411 46.5536 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5520 13.1599 47.5417 C 0 0 0 0 0 3 0 0 0 0 0 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42.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7526 11.4621 43.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8233 11.8546 44.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3750 13.1157 45.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2914 14.2668 44.4320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7804 15.3764 45.0804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5061 15.4035 46.4102 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9485 14.4105 47.0982 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1654 13.1988 46.5950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3818 10.7451 45.2989 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7447 9.8236 44.4947 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3193 10.2298 43.3082 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3299 9.3378 42.2132 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7986 12.4548 42.1794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2897 13.0670 41.1615 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6520 16.6534 37.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6813 17.4077 36.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2070 18.7650 36.1466 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 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33.7784 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0698 16.7099 35.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7568 15.6099 35.9429 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2026 15.6689 37.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6410 14.6785 38.1068 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0410 13.6793 38.2999 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6996 13.4840 39.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2266 14.3916 40.4583 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0759 13.8729 41.4687 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2742 12.6488 41.5646 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.8359 11.7976 42.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8702 11.7389 43.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4565 12.6971 44.7887 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4903 12.5818 45.9371 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1760 13.5786 46.9689 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7428 14.6050 46.8248 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6093 14.7180 45.6176 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7988 13.5577 44.5824 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5632 10.5936 43.9766 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0547 10.0642 42.8743 N 0 0 0 0 0 0 0 0 0 0 0 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40.7947 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4392 12.4709 41.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6076 11.6393 41.9737 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.8501 10.7669 42.9746 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.3967 10.8479 44.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5401 11.5994 44.4675 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3822 12.0397 46.0102 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9495 11.3081 46.9037 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7045 10.5171 46.5498 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9355 10.2790 45.2660 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7623 10.0495 42.5292 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3640 10.6437 41.5465 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5722 11.6123 41.2157 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8060 13.4844 40.7320 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.5198 12.6047 42.1767 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2313 12.7440 41.4000 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1029 15.3669 37.8208 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4812 16.3724 37.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 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37.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2581 12.9884 37.7299 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3836 12.0470 38.6753 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1748 12.8852 40.2872 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9731 13.5102 40.1446 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2930 13.5635 40.9167 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3110 12.8868 41.8175 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.3113 12.0305 42.3312 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.4846 11.4366 43.5215 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.0380 11.8236 44.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1173 12.6936 44.9795 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8369 13.1714 46.3069 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3038 12.9081 47.4839 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1242 11.8380 47.2012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4630 11.2620 45.8693 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3161 10.4290 43.0839 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0873 10.8848 41.8837 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3033 11.5999 41.4296 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5723 12.1521 40.2018 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0447 12.9764 42.3175 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9276 12.9025 41.5307 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2188 15.2772 37.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5745 16.3180 36.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4072 17.3594 37.4032 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 31 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 30 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 6 0 0 0 + 12 29 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 28 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 26 1 6 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 1 0 0 0 + 18 19 2 0 0 0 0 + 18 23 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 17 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 29 28 1 0 0 0 0 + 31 32 2 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 3.1405 19.5729 34.4041 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6917 19.5292 35.8159 O 0 0 0 0 0 0 0 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46.3213 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9977 10.2358 43.9121 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8151 10.2717 42.8025 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5314 11.2501 42.2371 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2934 11.8168 41.2265 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5828 13.1623 42.0644 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4723 13.0582 41.0921 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.8180 14.1272 36.6283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.2297 15.2917 35.9457 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1673 16.1499 36.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4503 17.3800 35.8174 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 28 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 1 0 0 0 + 14 27 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 25 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 23 1 6 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 1 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 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3.4745 14.4925 41.0119 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7691 15.4539 36.3713 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8794 16.4397 35.4514 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6034 17.6103 35.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 32 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 29 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 24 1 0 0 0 0 + 18 17 1 6 0 0 0 + 18 23 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 25 24 2 0 0 0 0 + 26 16 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 15 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 9 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 30 2 0 0 0 0 + 32 7 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 1.4142 16.5615 33.6216 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.8328 17.3267 34.0918 O 0 0 0 0 0 0 0 0 0 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4385 11.0388 40.7039 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4201 13.3038 40.7752 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9439 14.1846 39.9380 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2792 17.5123 37.8922 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4427 18.5066 37.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2977 19.5128 37.2844 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7665 20.4207 36.1457 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2382 20.3957 35.0880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2477 19.4624 34.8929 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9524 18.4981 35.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 32 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 26 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 6 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 1 0 0 0 + 12 13 2 0 0 0 0 + 13 20 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 14 2 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 12 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 11 1 0 0 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0498 16.8309 37.4667 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9828 17.6290 36.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5865 18.9167 36.4824 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 22 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 15 2 0 0 0 0 + 29 12 2 0 0 0 0 + 29 28 1 0 0 0 0 + 30 9 2 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 2.9553 20.1830 33.0443 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5403 20.1095 33.7506 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0742 19.2330 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14.7458 42.9985 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5526 16.3671 42.2347 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.6256 16.0751 41.8114 N 0 0 2 0 0 0 0 0 0 0 0 0 + 4.4455 17.1786 41.2693 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9868 18.4254 41.2650 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9031 18.7509 42.6471 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0875 17.4182 42.8390 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3630 17.3570 43.6772 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8042 18.7062 44.4142 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.1405 19.2592 46.2885 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.0688 18.6845 46.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4515 19.3105 47.3254 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6343 17.3288 46.0102 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9401 17.2249 44.5819 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3411 12.7093 40.2085 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3557 11.4659 41.5157 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5527 11.5448 42.3041 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 7 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 4 1 0 0 0 0 + 9 2 1 0 0 0 0 + 10 29 1 6 0 0 0 + 11 12 1 1 0 0 0 + 11 10 1 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42.3926 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5753 13.3209 41.4235 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6877 13.5789 41.0144 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1359 13.6593 40.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1394 14.0178 40.1557 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.8168 13.0534 39.5535 N 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2794 12.4722 38.5280 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6104 13.6170 38.4209 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.7302 14.7902 39.4613 N 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3616 14.9381 40.7338 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.5752 15.6784 41.4830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7004 16.1941 42.4261 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6886 17.3213 42.5000 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6574 17.6584 41.1756 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7109 18.6963 39.9780 Cl 0 0 0 0 0 15 0 0 0 0 0 0 + 3.2458 17.0769 41.1154 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3540 16.0636 41.5337 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0784 11.8442 42.3009 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9524 11.3463 43.7017 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8237 10.5534 43.6898 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 4 1 6 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 6 0 0 0 + 9 10 1 1 0 0 0 + 9 8 1 0 0 0 0 + 10 29 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 17 1 6 0 0 0 + 16 15 1 0 0 0 0 + 18 17 1 1 0 0 0 + 18 19 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 15 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 27 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 26 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 11 1 0 0 0 0 + 30 29 1 0 0 0 0 + 30 9 1 0 0 0 0 + 30 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 1.3302 16.4217 34.2731 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2295 16.9490 35.3633 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7658 18.1573 35.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8332 19.0442 34.3377 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8009 20.0430 34.4941 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4879 20.2530 35.6780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2112 19.3247 36.8801 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3546 18.3067 36.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1574 17.0726 37.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4228 16.4952 38.4999 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7460 15.3189 38.7573 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2356 14.0052 39.5179 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4238 14.4517 40.8817 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7625 13.3200 41.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8248 13.7164 42.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5108 15.0092 43.2779 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3011 15.2068 44.5689 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5839 14.3272 45.5771 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1763 13.1839 45.3426 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2283 12.8338 44.0214 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.8874 11.5353 43.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9945 10.9595 42.6167 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7417 9.7869 42.5282 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1350 9.1111 43.5658 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7855 9.5274 44.7871 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2372 10.6768 44.9238 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7335 14.9578 38.1534 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4416 15.3576 37.0298 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3837 16.3394 36.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 6 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 6 0 0 0 + 20 19 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 11 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 29 9 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 34 0 0 1 0 0 0 0 0999 V2000 + 4.5293 19.8151 37.0073 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5409 18.3609 36.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7931 17.8493 35.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4833 18.6297 34.6498 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3730 18.6978 33.6974 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0305 17.7882 33.9831 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.9006 16.3002 35.1880 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4866 16.6361 36.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7173 16.2987 37.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4953 15.3085 38.4172 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0925 15.4397 39.5285 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.4835 14.8630 40.8330 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9973 14.3263 41.5296 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1601 14.1731 42.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1564 13.2808 42.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8380 13.2341 41.8720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6690 12.1342 41.9173 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8815 11.2518 42.8841 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3662 11.4621 43.9684 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5500 12.5423 44.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1641 12.8248 45.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3244 13.6672 45.7380 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2518 14.3077 47.0518 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8249 13.5905 48.0149 C 0 0 0 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12.6627 45.5462 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0877 11.4654 45.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5418 10.4803 46.0927 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0102 9.3411 45.4829 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0516 9.1881 44.1185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4553 10.1384 43.3201 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9911 11.3044 43.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4263 12.4904 43.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0322 12.9735 42.0945 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5930 14.3022 42.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1265 15.1270 40.8069 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1240 14.9817 39.8453 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9993 15.9628 38.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3582 15.4957 37.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9083 14.2708 37.7955 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0835 14.0528 36.8652 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.0345 14.6589 35.6687 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8328 15.6453 35.4263 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4657 16.2573 36.5880 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0143 17.6491 36.4655 C 0 0 0 0 0 0 0 0 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0.3340 15.9474 38.0719 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.1886 15.9409 37.0778 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0926 16.4116 37.4368 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6803 17.1218 36.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2275 17.4752 35.2705 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5453 18.8264 34.8079 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2834 19.6465 35.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4944 20.9911 34.9139 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8137 19.1937 36.8071 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6484 17.8741 37.1637 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3534 14.4783 43.3672 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4575 14.0369 44.6139 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1053 12.8995 44.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 3 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 28 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 18 1 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 2.8272 16.7806 37.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2854 18.0002 38.0998 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3754 18.7682 36.9983 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8273 18.5078 35.8192 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3814 17.2520 35.6460 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1835 16.4117 36.7720 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.2299 15.1210 36.7963 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.2550 14.9307 35.8387 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.5112 13.7649 35.8974 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.3665 12.8897 36.6229 N 0 0 0 0 0 2 0 0 0 0 0 0 + 0.6185 13.0298 37.4470 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1561 14.1284 37.7778 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3423 13.8323 41.3431 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9215 13.6000 42.6124 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9482 13.2993 43.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 3 2 0 0 0 0 + 9 29 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 6 0 0 0 + 11 27 1 0 0 0 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45.3493 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1609 12.9774 46.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 3 8 1 6 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 9 31 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 29 3 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 16 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 30 31 2 0 0 0 0 + 31 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 31 0 0 1 0 0 0 0 0999 V2000 + 5.3982 18.5164 37.4781 C 0 0 0 0 0 15 0 0 0 0 0 0 + 4.5182 16.8103 36.9850 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2042 17.5449 36.3903 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0149 18.2991 35.1900 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6264 19.2325 34.8837 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2910 19.1735 35.5961 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.8071 17.0982 35.7378 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6105 16.8005 36.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9228 16.1333 37.9928 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5147 15.1184 38.7190 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3071 14.7509 39.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8877 14.0183 40.8087 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1667 13.0938 41.0933 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6727 12.6708 42.0862 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2010 12.5651 43.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4204 12.2428 43.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1338 12.2831 41.9686 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5337 11.9731 41.8693 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7722 11.3771 42.8218 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1643 11.5251 44.0275 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0499 11.9758 44.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5664 12.2552 45.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2942 12.0402 46.6346 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9973 12.3557 47.9017 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0471 13.0746 48.2236 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1436 13.3497 47.3715 N 0 0 0 0 0 0 0 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12.2952 35.4868 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.7328 14.3446 34.6038 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.9551 14.8783 34.7956 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3313 14.5783 36.4510 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6094 13.0310 37.1753 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0598 13.4110 38.5836 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6100 12.7021 39.8093 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7375 12.9447 41.1694 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7591 13.4868 42.8248 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4358 14.7529 42.7751 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2393 15.3811 42.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1523 16.1678 41.6067 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6855 16.9441 40.8261 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6294 17.9737 41.3781 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5071 18.1825 42.4060 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7843 16.8652 42.8567 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5652 15.6555 42.5317 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1814 13.7739 43.8591 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.3558 13.5768 44.4227 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7800 11.6782 44.7024 N 0 0 0 0 0 2 0 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END +$$$$ + + OpenBabel12012218223D + + 31 36 0 0 1 0 0 0 0 0999 V2000 + 4.3084 13.3680 47.0466 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3369 12.8528 46.4534 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1631 14.1068 46.3958 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5735 12.4718 45.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0912 11.3024 44.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6015 10.2892 45.2694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9549 9.1904 44.5784 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9930 9.1429 43.3127 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5443 10.1969 42.5944 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9679 11.2276 43.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3288 12.4208 42.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8069 12.9213 41.6473 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1689 14.0864 41.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3386 14.5629 40.5343 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0923 15.1330 39.5822 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3841 15.6590 38.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3363 16.2521 37.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6337 16.4998 38.2062 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8289 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36.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7060 17.6022 35.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5885 18.0980 34.4194 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 25 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 22 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 15 2 0 0 0 0 + 21 11 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 6 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 4 2 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 5.2931 11.5316 41.0641 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0121 11.9629 42.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2395 11.2745 43.4871 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7389 12.0070 44.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7536 11.8649 45.9426 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2279 12.8507 46.7860 C 0 0 0 0 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14.0755 40.4315 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 4 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 25 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 24 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 11 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 3.3470 19.9062 35.0534 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0473 18.8178 36.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5215 18.5583 37.3497 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2878 17.3975 37.9183 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5682 16.4576 37.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1415 15.2141 37.9076 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6615 14.5805 39.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9071 13.1151 39.0040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5544 12.4685 40.0617 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7802 13.2203 41.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1328 12.6163 42.4128 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6267 11.3175 42.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7810 10.3447 41.6801 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9511 11.1043 43.9305 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5384 12.2368 44.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4811 12.4930 45.9480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9849 13.6412 46.2955 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7585 14.5798 45.2752 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7379 14.3932 43.9696 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0944 13.1915 43.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6791 14.5455 41.1556 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3649 15.2640 39.9930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1565 16.6175 35.9807 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4561 17.7895 35.3828 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 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13.8464 39.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0869 14.2302 37.8794 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3173 15.4497 37.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0123 16.4903 37.6571 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0189 17.4510 36.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5966 18.8088 36.8831 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6859 19.6498 35.7002 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9828 19.2881 34.4955 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3420 18.1438 34.4296 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4259 17.1829 35.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6118 15.6801 35.6608 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2610 12.3975 39.2368 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0329 11.9882 40.3204 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 4 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 27 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 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16.1907 37.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4555 17.5235 36.8597 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.5629 18.4747 35.9168 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2031 19.3658 35.2770 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1693 19.2231 35.6155 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7935 17.7784 35.9068 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4723 17.4581 37.1590 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.0495 16.2027 38.4735 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7474 13.1239 40.7375 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 5 2 0 0 0 0 + 11 3 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 11 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 13 1 0 0 0 0 + 14 25 1 0 0 0 0 + 16 24 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 6 0 0 0 + 18 23 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 1 6 0 0 0 + 23 24 1 0 0 0 0 + 25 12 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 29 0 0 1 0 0 0 0 0999 V2000 + 5.9760 10.3094 40.7690 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9931 11.2143 40.8588 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7043 11.6716 42.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3106 11.2568 43.1217 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7540 11.9373 44.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9949 11.8541 45.4898 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3241 12.7875 46.3504 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4506 13.6674 45.8502 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1022 13.7501 44.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8318 12.8747 43.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7641 12.6356 42.4299 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7221 13.0333 41.5476 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3705 13.4632 40.1925 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4654 14.5763 40.1833 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4348 15.7036 40.1751 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4693 16.4474 39.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8217 16.2641 37.9458 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1543 17.3538 37.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7354 17.4991 35.8178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8665 18.7390 35.1292 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6649 19.6652 35.5556 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2663 19.4609 36.8302 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8898 18.3468 37.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3509 17.9509 39.1503 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1954 14.4827 41.8434 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 5 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 25 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 13 1 0 0 0 0 + 14 25 1 0 0 0 0 + 16 24 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 23 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 29 0 0 1 0 0 0 0 0999 V2000 + 5.3968 10.9428 40.4305 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5683 12.0471 40.7584 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3736 12.0715 42.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8851 11.1779 42.9075 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5947 11.6828 44.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8587 11.1931 45.4321 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4139 11.9400 46.5304 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8193 13.1411 46.2794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5912 13.6977 45.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9577 12.8992 44.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8414 13.1665 42.7083 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3175 14.2834 42.1280 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.2779 14.1873 41.2611 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1734 14.7607 40.0884 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3840 15.8218 39.5720 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8057 16.6237 38.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1532 17.4857 38.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7398 17.8825 36.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1892 18.3025 35.4482 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8356 19.2866 34.7526 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9292 19.8863 35.2733 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4374 19.3447 36.4702 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8301 18.0464 36.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1317 16.1787 37.5003 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2525 14.8605 41.0830 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 5 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 25 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 25 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 23 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 16 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 32 0 0 1 0 0 0 0 0999 V2000 + 5.5113 10.4009 39.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2117 10.5714 40.5185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1882 9.5171 41.5721 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.6925 9.3820 41.8738 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1722 10.4778 42.5789 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0351 11.2554 43.1553 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.5198 12.1719 44.0721 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.0282 12.2663 45.3488 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4170 13.1005 46.1745 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4597 13.9486 45.8324 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1886 14.1916 44.6016 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7443 13.2229 43.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0934 13.2181 42.5126 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8783 13.6266 41.5955 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6835 13.4190 40.1374 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3780 14.6729 39.8886 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1094 15.5580 38.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2673 16.7797 38.8518 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1857 17.2890 37.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4403 18.5909 37.1085 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0266 19.0198 35.8048 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5659 18.1571 34.9980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5266 16.8193 35.3739 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7134 16.4262 36.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4971 14.8672 37.4610 S 0 0 0 0 0 0 0 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18.6349 34.8378 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3711 19.2583 35.8280 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6657 18.5914 37.0635 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2652 17.2984 37.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0877 16.7154 38.3715 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0800 15.4090 40.8720 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3322 10.3713 44.2472 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3898 9.4000 43.7353 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 7 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 12 1 1 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 27 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 25 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 17 1 0 0 0 0 + 27 14 1 0 0 0 0 + 29 3 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + 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0 0 0 0 0 2 0 0 0 0 0 0 + 2.4017 14.9556 36.0099 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4776 16.2788 35.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5110 16.7438 34.4189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7682 18.0712 34.0619 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9904 19.0018 35.0454 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0041 18.5125 36.2463 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8093 17.1645 36.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5468 16.7368 37.8579 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9343 14.2988 40.1568 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7535 10.9163 44.9171 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9612 10.1989 44.8191 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 6 0 0 0 + 3 30 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 7 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 12 1 1 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 13 1 0 0 0 0 + 17 28 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 1 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 26 1 0 0 0 0 + 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1.8378 13.6397 38.7875 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4672 14.3138 38.6233 N 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6704 15.1049 37.6526 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7216 14.6136 36.6543 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4101 15.1533 35.4575 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6862 16.4521 35.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6008 17.1770 34.2068 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5725 18.6251 34.1509 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5409 19.1729 35.1220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4266 18.1765 36.1028 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4943 16.9650 36.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9500 15.8925 37.2977 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9028 14.4545 39.4658 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1485 11.4474 45.2180 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0484 10.2738 45.2565 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 30 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 29 1 0 0 0 0 + 7 12 1 6 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 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13.2478 43.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2610 13.1928 41.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4985 14.0985 41.2195 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3206 14.5581 40.4317 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7653 15.5598 39.8918 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5479 16.4410 38.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6866 17.7631 39.0944 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6853 18.6679 37.9689 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2825 18.2008 36.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0656 19.0951 35.6911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5805 18.5984 34.5081 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3242 17.2214 34.3887 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5109 16.3671 35.4739 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9218 16.7811 36.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0805 16.0168 37.7615 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4974 15.5026 40.7746 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5525 10.8837 42.1408 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7344 10.0059 41.7716 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 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42.5235 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3002 10.6680 43.2334 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 6 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 29 1 6 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 13 1 6 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 28 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 28 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 21 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 18 2 0 0 0 0 + 29 30 1 0 0 0 0 + 30 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 6.4526 9.7133 46.7927 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9896 10.6312 45.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1825 10.6170 44.5758 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5929 11.5764 43.8420 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9493 12.3625 44.6337 N 0 0 0 0 0 0 0 0 0 0 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45.0534 N 0 0 2 0 0 0 0 0 0 0 0 0 + 4.5858 12.6669 44.1308 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.8092 13.0887 44.8104 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4240 13.6093 43.8310 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1129 11.8440 41.9104 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3005 12.7140 41.6598 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7046 12.9542 42.7404 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.3395 13.7696 42.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7611 13.6035 41.1686 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3289 15.2943 41.8829 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9494 15.1498 40.6266 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8283 15.5817 39.4410 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.3727 16.7815 39.4858 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2871 17.8589 38.5057 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1657 17.1517 37.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1425 17.8874 36.3044 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9964 17.3519 35.0773 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1582 15.9739 34.9150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2637 15.2121 36.0868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1749 15.7614 37.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9130 14.9742 38.2645 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0066 13.9388 40.4529 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9843 11.3349 44.2715 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 28 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 9 1 6 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 7 1 0 0 0 0 + 14 27 1 1 0 0 0 + 14 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 1 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 20 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 17 1 0 0 0 0 + 27 16 1 0 0 0 0 + 28 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 9.1446 7.9224 41.6363 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.8069 8.4728 42.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0729 9.4657 42.1015 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8496 9.3502 42.3105 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.0347 10.1930 41.4360 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3441 10.9951 42.0373 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4395 11.1861 43.3333 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.6516 12.1952 43.9357 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5710 12.1936 45.2957 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8436 13.0809 45.8303 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2081 14.0419 45.1454 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3686 14.1920 43.8079 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0149 13.2397 43.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0825 13.1969 41.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2820 13.9482 41.2429 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2273 14.0069 39.6653 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3774 15.3335 39.7502 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3029 16.3529 38.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3814 17.6710 39.1909 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4090 18.6486 38.1648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1502 18.3072 36.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1342 19.2898 35.8673 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6973 18.9830 34.6717 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3194 17.4299 34.3621 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4821 16.5770 35.4065 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8541 16.8666 36.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9779 16.0771 37.6221 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4083 15.4571 41.0838 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9865 10.2189 44.3425 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7813 9.4199 43.9135 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 1 0 0 0 + 4 30 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 8 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 13 1 1 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 28 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 21 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 18 2 0 0 0 0 + 28 15 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 31 0 0 1 0 0 0 0 0999 V2000 + 3.2410 18.5421 35.2323 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9517 16.8467 34.8594 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1204 15.9261 35.9982 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1323 16.4672 37.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6953 15.8145 38.2634 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6062 16.4143 39.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0518 15.9263 40.5396 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0280 14.6511 40.8447 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3414 15.1859 42.4596 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1922 14.4522 43.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0148 13.5522 42.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2990 13.6760 41.3745 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0513 12.8147 40.7327 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4113 11.7828 41.3128 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2573 11.6568 42.6861 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5957 12.5275 43.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6066 12.3553 44.6531 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0180 13.1518 45.5371 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1759 12.8930 46.8574 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7976 11.7974 47.3908 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6141 11.0647 46.3405 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6121 11.4027 45.0951 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6230 16.2291 41.8032 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0916 17.8660 39.5977 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7778 18.5537 38.5427 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5026 17.8873 37.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5710 18.8490 36.3320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 27 1 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 26 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 24 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 6 0 0 0 + 11 10 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 9 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 32 0 0 1 0 0 0 0 0999 V2000 + 8.1812 8.6318 43.1553 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.0141 9.4825 43.3739 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.0380 9.8333 42.4462 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0071 10.8045 42.8487 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1917 11.3822 43.9674 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5208 12.5406 44.2841 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.4125 12.8327 45.6113 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8167 13.9095 45.9564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3538 14.8211 45.0195 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6032 14.6979 43.7545 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0900 13.4970 43.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1541 13.2510 42.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8832 14.3684 41.3042 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6132 14.5053 40.7017 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0609 15.1549 39.6912 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8021 15.8439 38.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9450 15.1406 37.7704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9449 15.6812 36.4310 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5791 16.8986 36.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3879 17.5188 34.9489 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7974 18.8463 34.7827 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4636 19.4863 35.7648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6578 18.8099 37.0305 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1692 17.5512 37.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3637 16.9637 38.4575 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4632 14.9549 40.0794 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5966 10.5663 45.1257 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6377 9.5629 44.8174 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 28 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 6 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 26 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 16 1 0 0 0 0 + 26 13 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 2.7545 18.6040 35.7950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2416 17.6440 35.6606 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3760 16.1435 36.4695 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8725 16.4190 37.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8356 15.4829 38.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2053 15.4470 39.2972 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1860 13.9857 39.5992 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3168 13.2729 40.0457 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1715 12.6798 40.8867 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.4472 12.3832 42.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3903 13.5041 43.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5497 14.5118 42.5623 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6476 15.5407 43.7634 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8314 15.5154 44.7864 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7483 14.5698 45.2893 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3047 13.3420 44.4442 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5690 12.3382 45.2664 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1039 11.3961 44.5631 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1565 11.0874 45.6281 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5943 11.1158 47.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7541 11.7002 47.6223 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1880 12.4184 46.7944 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3788 13.2138 40.1572 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8863 16.7348 39.5657 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1500 17.9766 38.7939 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4253 17.7244 37.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3432 18.7591 36.8038 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 27 1 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 26 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 24 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 1 0 0 0 + 10 11 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 7 1 1 0 0 0 + 23 9 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 8.1919 7.4636 43.3699 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.2525 7.7949 44.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4405 6.8300 44.4007 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2803 8.9068 44.1372 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.5168 9.0606 43.0033 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8817 10.3631 42.8700 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1235 11.2860 43.7727 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.6916 12.6125 43.5526 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.6641 13.4277 44.5273 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4219 14.6304 44.2970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3209 15.1318 43.1402 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2673 14.4176 42.0103 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2753 13.1546 42.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9064 12.1567 41.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1559 12.5396 40.1919 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6125 13.4699 39.7607 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5366 14.3991 39.3425 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5940 15.6523 38.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6764 15.5514 38.1880 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9670 16.0758 36.4361 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6986 17.3029 36.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6474 18.3100 35.6632 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2895 19.3797 35.6684 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1389 19.5378 36.5791 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9203 18.6393 37.6272 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4366 17.3826 37.5397 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2995 16.5062 38.4709 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8038 13.7134 39.4244 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3304 11.0035 45.0875 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0088 9.6389 45.3486 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 1 0 0 0 + 4 30 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 1 0 0 0 + 7 29 1 0 0 0 0 + 8 13 1 6 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 28 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 1 0 0 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39.1159 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.7608 15.3689 38.4361 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1379 15.9749 36.9450 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9506 17.1881 37.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8504 18.0854 36.1568 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3873 19.1736 36.1259 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3326 19.3472 37.0544 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3018 18.4043 38.0775 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6932 17.1788 38.0485 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3513 16.3909 39.0616 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2008 13.2078 40.2616 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2711 10.4762 45.3290 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6556 10.3155 45.3708 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 1 0 0 0 + 3 29 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 7 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 1 0 0 0 + 16 27 1 0 0 0 0 + 17 18 1 6 0 0 0 + 17 16 1 0 0 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14.3056 41.8924 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3932 13.0749 42.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2587 11.9010 41.5185 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7710 12.1374 40.2310 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6846 12.7725 39.8096 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8285 13.7102 39.1576 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6911 14.9008 38.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0458 14.5896 37.5703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9483 15.4229 36.5026 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7864 16.6206 36.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7129 17.3691 35.4502 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9915 18.6520 35.5221 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6464 19.1075 36.5935 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7959 18.2834 37.7332 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2448 16.9317 37.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1241 16.0768 38.6491 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6569 13.4268 39.4711 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0262 11.2275 45.6046 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7068 10.1911 46.2268 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 29 2 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40.1384 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6533 9.8600 44.5183 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 29 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 8 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 1 0 0 0 + 17 28 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 21 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 18 2 0 0 0 0 + 28 16 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 31 0 0 1 0 0 0 0 0999 V2000 + 6.1029 8.8056 43.2438 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1573 9.1148 44.5575 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5205 10.2402 44.9541 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0839 11.2038 43.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4314 12.4766 44.4552 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5993 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43.6536 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.2687 14.5207 44.4557 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1696 15.7259 43.8321 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5186 15.9434 42.4232 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4250 14.9122 41.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3333 13.6844 42.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2427 12.4716 41.5672 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8171 12.5647 40.1896 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5366 13.6511 39.4201 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7383 13.7979 39.0744 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5911 15.1055 38.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9054 14.7814 37.4256 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8423 15.5533 36.3072 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6001 16.7419 36.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5687 17.5258 35.1591 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9841 18.8844 35.1827 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5253 19.2664 36.1847 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5572 18.4589 37.3424 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0418 17.0952 37.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0313 16.2913 38.3607 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5830 13.0587 39.7748 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5848 12.3344 45.6988 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7248 11.3719 46.4754 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 28 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 27 1 0 0 0 0 + 6 11 1 6 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 1 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 26 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 16 1 0 0 0 0 + 26 13 1 0 0 0 0 + 27 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 33 0 0 1 0 0 0 0 0999 V2000 + 9.1591 7.4600 39.8612 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.3536 8.4752 40.5094 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8799 8.2965 41.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4270 7.5086 42.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9667 9.3467 42.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7353 9.3988 43.6568 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8194 10.3424 44.1263 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2889 11.3548 43.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5977 12.5713 43.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7498 12.7110 45.1544 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0803 13.6623 45.7407 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4105 14.5329 45.0094 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4815 14.6519 43.7201 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9870 13.5672 43.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8392 13.3988 41.7972 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8673 14.0599 41.2071 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2647 15.1994 40.6404 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2590 15.1816 39.5657 N 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0376 16.2081 38.7195 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.5408 16.3968 37.8893 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3600 17.5830 37.1407 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9312 18.0128 36.5253 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8708 18.8311 35.3774 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3637 19.1132 34.5617 C 0 0 0 0 0 1 0 0 0 0 0 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0999 V2000 + 9.5329 7.2357 41.0431 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.6937 8.0756 41.6179 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0033 8.8653 40.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1512 8.9465 39.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0386 9.7411 41.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2862 10.6635 40.8733 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4619 11.5710 41.5230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3887 11.5698 42.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6295 12.6074 43.6688 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.7468 12.4741 45.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0612 13.3063 45.7458 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2504 14.2890 45.0989 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2127 14.5710 43.8256 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9201 13.6670 43.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9620 13.9189 41.7915 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0482 14.9537 41.4021 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.2121 14.9947 40.5567 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3100 15.8136 39.7162 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3949 16.2888 38.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5375 15.6932 37.4580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7581 16.1740 36.1062 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5476 17.3319 35.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4861 18.0164 34.7043 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0906 19.0952 34.5177 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7052 19.6828 35.5786 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9142 18.9546 36.8866 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2352 17.7593 36.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3249 17.2227 38.1282 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7159 15.8483 40.2333 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1803 10.6239 43.6099 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0020 9.7181 42.9485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 31 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 8 30 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 9 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 6 0 0 0 + 17 16 1 0 0 0 0 + 18 29 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 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39.4033 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5560 14.0540 39.0687 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6178 15.2842 38.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9635 14.8517 37.4395 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9752 15.6503 36.3053 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7279 16.8380 36.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6062 17.5480 35.1997 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9658 18.8272 35.1914 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5107 19.3351 36.3001 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7156 18.5199 37.4979 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2108 17.2284 37.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0791 16.4524 38.5447 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6364 13.8557 39.5213 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3232 11.3326 45.2043 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9433 10.2327 45.7574 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 28 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 7 1 0 0 0 0 + 13 12 1 0 0 0 0 + 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40.6699 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4522 13.8135 40.0819 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1865 13.8284 39.1578 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9177 15.0461 38.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6874 14.6082 37.4229 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5370 15.4709 36.3335 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8570 16.8160 36.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5603 17.6652 35.4292 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0829 19.0984 35.4604 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6798 19.3554 36.3614 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6415 18.4638 37.4486 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1526 17.1032 37.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8822 16.2736 38.3549 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8990 13.0898 39.6793 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0038 12.7423 46.3657 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 6 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 15 1 1 0 0 0 + 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15.1305 44.4276 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2655 14.4417 45.6007 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8968 13.3180 45.4079 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2838 12.9608 44.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0573 11.7869 44.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5874 11.3414 42.8913 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2786 10.2820 42.9811 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2850 9.4026 44.0617 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7938 9.9550 45.1879 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3526 11.0869 45.2649 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2711 15.7505 40.6935 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0905 17.7847 38.9704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2843 18.6198 37.8589 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0633 18.0150 36.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9959 19.0384 35.6593 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 27 1 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 26 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 24 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 1 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2791 13.7163 45.9456 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4499 13.7985 45.4751 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7089 13.7009 44.1862 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.1262 13.3256 43.7632 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9806 12.8298 44.6111 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0172 12.2100 44.2128 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4267 12.3878 42.6673 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6200 12.7001 41.8695 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6859 13.4800 42.3986 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8830 14.0900 39.6757 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7119 14.7138 36.9656 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5901 15.5006 35.8586 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6766 16.8722 35.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4234 17.4875 34.7687 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 27 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 23 2 0 0 0 0 + 8 9 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 1 0 0 0 + 16 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41.1226 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7374 15.2973 40.5116 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2168 15.0476 39.4431 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9089 15.7593 38.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1782 15.0590 37.2464 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0144 15.7625 36.0485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6285 17.0454 35.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4011 17.7573 34.7631 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9004 19.0611 34.6341 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5169 19.6166 35.7303 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6806 18.9021 36.9692 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1668 17.6232 37.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3914 16.9477 38.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5778 13.6859 39.6214 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7471 10.4775 44.5062 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7537 9.5871 44.1882 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 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37.0243 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2882 17.6226 37.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5872 17.0183 38.3984 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2551 15.1934 40.3371 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9669 11.4071 42.8295 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7564 10.2983 42.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2604 10.0427 41.2308 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 31 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 6 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 8 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 28 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 26 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 18 1 0 0 0 0 + 28 15 1 0 0 0 0 + 29 7 2 0 0 0 0 + 30 29 1 0 0 0 0 + 30 4 2 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9305 12.2279 46.3842 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8491 12.3744 48.0924 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3275 12.2315 48.1983 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0025 12.3634 46.9686 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1008 12.4776 46.0215 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.1774 12.9750 44.7891 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9709 14.7313 39.7001 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6233 14.7869 36.2735 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6517 15.5592 35.2207 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6524 16.9095 35.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5725 17.6921 34.2661 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 30 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 1 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 11 1 1 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 6 0 0 0 + 17 25 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 1 0 0 0 + 20 21 1 0 0 0 0 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42.3245 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3133 13.9636 41.7343 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6464 14.4294 41.0327 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3867 14.7910 39.8782 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9013 15.4752 38.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9262 14.9427 37.8675 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7860 15.5698 36.6335 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5520 16.7230 36.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2760 17.3420 35.1123 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6598 18.6643 34.9580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4055 19.2572 35.9840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7302 18.5459 37.2496 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1777 17.2936 37.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5281 16.6173 38.4925 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3397 14.6535 40.3762 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2430 10.1325 43.3845 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0935 9.9666 41.5510 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 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44.8524 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9918 13.4572 44.6676 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2556 13.0835 43.3605 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.9631 11.8313 43.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2899 11.2328 42.0915 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0168 10.1837 41.9633 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4135 9.6180 43.0901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0801 10.0544 44.3107 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4131 11.0637 44.2989 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1827 13.8657 38.8637 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3998 13.8864 37.4775 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5346 16.5878 35.6818 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.1185 16.2414 35.9255 N 0 0 0 0 0 2 0 0 0 0 0 0 + -0.2375 17.6507 35.0352 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3078 18.6697 34.5353 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1139 18.3318 34.0790 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7534 17.1204 34.5202 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 29 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 6 0 0 0 + 4 5 1 0 0 0 0 + 5 23 1 6 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 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42.1432 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2098 12.7729 42.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7552 13.6795 41.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7409 15.0288 41.8126 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2567 15.9561 40.8910 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8889 15.4681 39.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5628 16.4148 38.6174 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9953 15.9167 37.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9463 15.0943 37.6452 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1934 14.8334 36.5947 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.2660 15.4734 35.4573 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5055 16.2295 35.2062 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2943 16.5769 36.2863 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0418 17.8528 36.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9857 18.5650 35.0336 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7166 19.6980 34.9332 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4997 20.1139 35.8849 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5734 19.4862 37.0410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7487 18.4914 37.3605 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0688 14.2634 39.2556 C 0 0 0 0 0 3 0 0 0 0 0 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V2000 + 10.0997 8.8320 40.7612 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.7168 8.8808 41.4538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9558 9.9071 41.0180 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8129 10.1217 41.7954 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.8975 11.3218 41.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0580 11.3833 42.0262 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0212 12.5358 41.5831 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2813 13.5385 40.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6331 14.6498 40.2798 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4842 15.6197 41.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3931 15.4619 42.5177 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0306 16.1083 43.4887 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7020 17.1292 43.0484 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8062 17.6113 41.5651 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0439 16.7864 40.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0991 17.0575 39.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7569 16.4450 38.5172 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3100 17.5269 37.7876 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0601 18.3983 36.8553 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9807 18.9169 37.4056 C 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0 0 0 0 0 3 0 0 0 0 0 0 + 4.5921 18.9969 38.1823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5308 19.8935 37.2763 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4864 19.3901 36.2641 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9936 18.2280 36.1528 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8928 14.7897 41.4634 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5149 13.9038 42.2462 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4231 11.6813 44.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1559 12.5659 44.9972 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2296 12.2228 46.3206 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6907 11.1026 46.8494 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1004 10.1452 45.8471 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9633 10.4959 44.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 29 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 10 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 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3.2774 13.9702 38.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0139 14.0985 38.6500 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8706 12.2372 37.0198 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9237 12.9243 36.2330 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0380 15.0371 36.7547 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6838 14.5106 37.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8601 13.5331 39.7629 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9526 14.8577 43.0642 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6709 14.5526 43.7085 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3444 10.8554 41.7939 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.4524 9.5092 42.9569 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8191 9.4179 44.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5664 9.7055 44.9744 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7556 8.9296 46.0405 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9546 7.2560 44.9092 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9572 7.8781 44.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7984 10.0430 44.3236 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1696 8.7408 42.1413 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2371 10.4590 41.3230 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 24 1 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1213 11.1471 44.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8771 10.0693 44.1598 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1854 9.3139 45.2406 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7576 9.8137 46.6071 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1391 11.0308 46.7087 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8200 11.6314 45.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1206 12.7673 45.6506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7910 13.4497 44.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 33 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 24 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 22 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 1 0 0 0 0 + 22 11 2 0 0 0 0 + 23 5 2 0 0 0 0 + 24 33 1 0 0 0 0 + 25 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 31 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 28 1 0 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3382 16.7771 33.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4244 17.8858 35.0019 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4679 17.2284 36.1484 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 21 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 16 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 15 1 0 0 0 0 + 22 9 2 0 0 0 0 + 23 4 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 25 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 1 1 6 0 0 0 + 32 23 1 0 0 0 0 + 32 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 36 0 0 1 0 0 0 0 0999 V2000 + 9.4808 10.0880 44.9751 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.4663 9.6118 44.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 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N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 1 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 6 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 5 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 26 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 23 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 17 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 15 1 0 0 0 0 + 26 13 1 0 0 0 0 + 26 14 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 4 1 0 0 0 0 + 28 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 30 0 0 0 0 0 0 0 0999 V2000 + 4.5790 9.8607 39.8152 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4278 10.8765 40.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7592 10.6672 42.1629 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3664 11.8542 42.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2908 12.2626 44.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6950 11.4301 45.1667 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5291 11.8131 46.4651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8923 13.0020 46.6572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4898 13.8342 45.6545 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6958 13.4730 44.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3075 14.3460 43.2997 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3620 13.9959 42.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9081 14.7960 41.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6751 15.0550 40.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7275 15.5564 38.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7707 16.7716 38.3688 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7974 16.6832 37.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8302 17.7424 36.0862 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6886 17.4119 34.8163 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5568 16.0780 34.3630 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6868 15.0451 35.2984 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7040 15.3892 36.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7399 14.6948 37.7613 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2117 13.2390 37.7455 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8503 12.7105 41.7585 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8603 12.1016 40.5515 N 0 0 0 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14.3835 36.6928 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1651 13.5978 37.7986 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2507 12.1948 37.7387 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2803 12.6713 42.4271 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8812 11.8508 41.4142 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 1 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 6 0 0 0 + 14 9 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 31 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 27 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 21 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 19 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 8 1 0 0 0 0 + 32 6 1 0 0 0 0 + 32 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 2.9008 15.8913 45.4437 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1000 15.5243 43.9999 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5222 14.1678 43.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6925 13.8510 42.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6532 14.5684 41.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2608 12.3114 42.6259 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.7170 11.5988 43.5842 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3761 10.4256 43.0818 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.0690 9.4550 43.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5950 9.5785 44.6848 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4360 8.1757 45.3244 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2843 7.2531 44.7958 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1517 7.2524 43.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1532 8.2804 42.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8866 8.3060 41.6012 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5160 9.3683 41.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5105 9.1754 39.5874 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5172 10.2851 38.9373 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4851 11.2234 38.5889 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0095 10.7689 38.5953 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2489 11.6200 38.2187 C 0 0 2 0 0 3 0 0 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0 0 0 + 29 8 1 0 0 0 0 + 30 29 1 0 0 0 0 + 30 6 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 32 0 0 0 0 0 0 0 0999 V2000 + 3.4312 15.1598 39.5069 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8608 14.6251 38.2752 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7121 15.2445 37.0619 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9481 16.3984 37.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9409 17.5011 36.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4319 18.7309 36.9852 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6572 19.7540 36.0667 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1721 19.7594 34.7734 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5116 18.5394 34.3168 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5765 17.4295 35.1633 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3064 16.2651 38.6515 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1788 14.8629 38.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0523 13.5192 39.5354 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7394 13.7199 40.5251 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2448 13.0803 41.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5307 13.6813 42.3298 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9724 13.1404 43.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1832 13.8704 44.5673 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2445 13.5350 45.6308 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1114 12.7422 46.2874 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0660 12.1167 45.3573 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9886 12.2337 44.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9652 11.5657 43.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8316 10.5433 43.1788 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2373 10.2623 41.9260 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.6212 9.6681 41.8167 C 0 0 0 0 0 15 0 0 0 0 0 0 + 8.2780 9.4151 41.1906 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8613 9.6679 40.5159 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8848 9.0154 42.9541 F 0 0 0 0 0 15 0 0 0 0 0 0 + 5.4734 11.1557 41.1013 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8688 11.9676 41.8033 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 2 0 0 0 0 + 11 1 1 0 0 0 0 + 12 1 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 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44.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9507 14.1862 43.6653 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0377 13.6874 42.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0245 14.4525 41.3413 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4469 14.8063 40.6465 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0817 15.0833 39.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3044 16.1615 38.7703 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8170 16.0089 37.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8537 16.9642 36.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3925 18.2740 36.7859 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4003 19.3245 35.8338 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9277 18.9848 34.5070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3851 17.8358 34.2833 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2965 16.8043 35.2431 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1475 14.7742 37.4148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4334 14.1814 38.5379 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6701 12.6156 38.5469 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1989 12.3290 42.3136 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9969 11.6627 41.1576 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 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38.1917 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5718 8.9292 38.5095 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3231 9.5040 39.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4259 10.8719 39.8238 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7985 11.9009 39.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9871 11.7517 38.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4454 13.2410 39.3065 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.1498 13.1791 40.1210 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6352 13.6504 40.4324 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8120 13.3089 41.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6281 12.5005 42.3519 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4801 12.2636 43.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7642 12.9913 44.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8616 12.4038 45.7556 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5802 11.3779 45.7790 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0892 11.3975 44.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2556 10.5925 44.3371 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5320 11.5005 43.7965 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.2714 11.0489 42.8466 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6163 9.5785 42.8743 C 0 0 0 0 0 2 0 0 0 0 0 0 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38.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6904 7.5264 38.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7641 8.5993 38.5211 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1978 9.8935 38.8038 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4815 9.9902 39.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9943 11.2608 39.2624 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3539 11.5644 39.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3733 10.8619 39.5894 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5092 13.1475 39.5762 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1818 13.5170 38.1815 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6003 13.6389 40.5741 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7800 13.3113 41.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6811 12.4632 42.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5994 12.2070 43.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9887 12.9437 44.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2239 12.3742 45.9200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0406 11.3606 45.8297 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3140 11.3104 44.5159 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4652 10.5322 44.0271 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5950 11.4348 43.3106 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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38.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4350 16.0108 37.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0674 17.3290 37.5175 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8208 17.8908 36.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5363 17.3537 35.0160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3772 18.1213 33.9346 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9575 19.3860 34.0231 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5201 19.9046 35.1363 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3371 19.1764 36.2262 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 28 2 0 0 0 0 + 7 6 1 1 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 24 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 23 1 6 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 22 1 0 0 0 0 + 16 14 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 25 26 1 6 0 0 0 + 27 25 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 5 1 0 0 0 0 + 31 30 1 0 0 0 0 + 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44.8952 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9201 13.4265 44.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2841 12.8591 45.9795 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9513 11.6947 45.9524 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2340 11.1653 44.7664 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7957 11.6025 43.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9200 10.9007 42.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9895 9.9413 42.2686 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3564 9.2178 41.0760 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4162 9.3801 39.9705 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.0375 8.8840 38.7461 N 0 0 2 0 0 0 0 0 0 0 0 0 + 7.7074 8.5425 38.9062 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.2233 8.3849 37.3806 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3190 7.6055 36.7362 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.8205 7.2665 35.4289 O 0 0 0 0 0 1 0 0 0 0 0 0 + 7.3324 6.1749 37.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1510 5.6640 37.7252 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6016 4.3524 38.2137 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2743 3.9515 38.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6816 2.6637 38.8382 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4647 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0 + 5.3446 11.6548 44.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9265 12.4216 43.5825 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6161 13.0859 39.0557 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6883 13.1249 37.9780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 14 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 5 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 25 1 0 0 0 0 + 31 22 1 0 0 0 0 + 31 30 2 0 0 0 0 + 32 19 2 0 0 0 0 + 33 16 2 0 0 0 0 + 33 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 37 0 0 1 0 0 0 0 0999 V2000 + 2.3001 11.4409 38.9494 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7954 12.8379 39.0836 N 0 0 0 0 0 0 0 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43.5810 B 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1809 12.0420 45.1644 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0873 11.2844 46.0602 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2448 10.1615 45.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5251 9.4303 46.7289 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2630 8.0462 46.2232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.3225 7.5931 44.9102 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8351 8.3420 44.0037 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5679 9.5076 44.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2962 9.9333 43.1767 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1949 14.5212 41.1190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2670 14.3543 40.3621 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 14 2 0 0 0 0 + 8 13 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 2 1 1 0 0 0 + 16 33 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 31 1 0 0 0 0 + 21 22 1 0 0 0 0 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11.0235 46.3863 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7923 9.9330 45.7405 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9167 9.7731 44.4551 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5114 10.7044 43.6241 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6955 11.7909 44.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8533 12.5004 43.5846 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4895 13.1857 39.4984 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2156 14.2609 38.5000 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 5 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 15 2 0 0 0 0 + 9 14 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 5 1 0 0 0 0 + 16 2 1 6 0 0 0 + 16 33 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 25 2 0 0 0 0 + 31 22 2 0 0 0 0 + 31 30 1 0 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38.4945 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0047 15.9481 38.5646 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8196 17.1320 37.7719 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7097 17.2804 36.9482 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5985 18.3220 35.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7976 17.6937 34.8545 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5930 18.3842 33.6988 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4270 19.4047 33.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3275 20.0347 32.0453 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9153 21.0631 31.4988 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9522 21.7237 32.3972 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2477 20.9785 33.8320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2747 19.8732 34.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0886 19.4450 35.6738 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9961 16.0678 39.5100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4560 15.2828 40.5239 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 15 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 1 0 0 0 + 8 9 1 1 0 0 0 + 9 11 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 8 1 0 0 0 0 + 13 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0 0 0 2 0 0 0 0 0 0 + 2.7140 9.3525 36.7868 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1997 12.9975 39.4791 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2423 14.0521 39.7353 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 15 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 14 1 0 0 0 0 + 6 5 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 13 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 8 1 6 0 0 0 + 14 7 1 6 0 0 0 + 14 15 1 0 0 0 0 + 16 33 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 6 0 0 0 + 19 32 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 1 0 0 0 + 22 31 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 30 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 31 1 0 0 0 0 + 32 33 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 6.3790 12.6291 41.2078 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0692 12.8973 41.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5115 12.3446 42.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5919 12.2704 42.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1502 11.7055 43.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0860 10.8293 43.1515 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5677 10.0180 44.1564 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1164 10.2524 45.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2586 9.6328 46.6832 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8229 10.1788 47.7575 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9035 11.1149 47.3501 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2054 10.9950 45.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5670 11.7084 44.5455 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2846 13.6693 40.3380 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3053 13.4924 40.0231 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4329 14.1484 39.2166 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6816 15.0860 38.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0367 16.2335 37.8649 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1857 16.1508 36.6126 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1272 17.2935 35.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0404 17.2283 34.9510 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9229 18.9411 34.5833 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9400 19.2920 34.0023 C 0 0 0 0 0 0 0 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1 0 0 0 0 + 31 14 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 4.3019 9.7117 42.0539 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9974 10.9390 42.1867 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1061 11.0414 42.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9781 11.5718 42.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3149 9.9610 43.8495 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5824 9.7831 44.4528 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3584 9.0488 45.7456 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1696 8.5158 46.3959 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5729 8.1779 45.2805 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6652 8.8358 43.8280 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5279 12.0372 41.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6642 11.6129 40.3567 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0129 12.5669 39.7935 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4151 13.9588 40.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7502 14.8717 39.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9488 15.9161 38.9751 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9104 16.6190 37.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1867 16.1409 36.5366 C 0 0 0 0 0 3 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1 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 2.8981 15.9746 44.7060 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9134 15.5693 43.2842 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4044 14.2774 43.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8234 13.5524 44.3410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4179 12.3089 44.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9226 11.6559 45.2633 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6856 10.5569 45.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7981 10.0863 43.9464 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2530 10.6058 42.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5374 9.9534 41.5964 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9340 9.9959 40.5447 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9374 9.5542 39.2912 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.0614 9.7531 38.1166 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.8654 8.9216 39.4956 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3045 8.3026 40.8663 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.5180 6.8055 40.9019 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5189 6.4610 39.7887 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2673 5.1964 39.2124 C 0 0 0 0 0 2 0 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13.9692 41.7994 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3085 10.4911 41.7004 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 4 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 33 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 32 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 26 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 31 1 0 0 0 0 + 27 28 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 2 0 0 0 0 + 31 30 1 0 0 0 0 + 31 32 2 0 0 0 0 + 33 34 2 0 0 0 0 + 35 11 2 0 0 0 0 + 35 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 37 41 0 0 1 0 0 0 0 0999 V2000 + 6.3953 8.0223 43.7822 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8380 9.3404 43.7196 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7351 10.1952 44.6506 C 0 0 0 0 0 3 0 0 0 0 0 0 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0 0 0 2 0 0 0 0 0 0 + 2.5403 16.3486 37.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9617 15.8344 36.7384 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1245 16.5717 35.5805 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6956 17.8407 35.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8339 18.6428 34.5314 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6446 19.7609 34.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0942 20.4856 33.5834 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3069 20.0966 35.6893 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9827 19.3476 36.8164 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3005 18.2567 36.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2629 17.5003 37.8959 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8392 15.1609 42.0998 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4304 14.1131 42.8356 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1671 10.6743 42.5584 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 4 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1257 13.7839 42.7886 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2822 14.5572 41.9601 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0521 14.0697 40.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0998 14.7704 39.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9106 14.5085 38.7107 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0367 15.4177 37.5760 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.0949 15.0597 36.7780 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2410 15.6732 35.4887 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9714 16.8369 35.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7101 17.6736 34.2800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5347 18.8449 34.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5873 19.5694 33.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2012 20.4330 32.7212 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8415 20.8387 31.1444 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6930 21.5507 30.8245 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1276 19.2622 35.2905 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2356 18.5219 36.3964 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7633 17.1736 36.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0126 16.3098 37.2942 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6276 12.9184 40.1475 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2346 12.1696 41.1363 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6232 10.5692 42.7439 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 4 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 6 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 30 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 28 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 18 1 0 0 0 0 + 32 15 2 0 0 0 0 + 32 33 1 0 0 0 0 + 33 12 2 0 0 0 0 + 34 11 2 0 0 0 0 + 34 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 38 0 0 1 0 0 0 0 0999 V2000 + 3.5211 10.3556 40.6990 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2892 10.4725 41.9474 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8561 9.4345 42.6862 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1334 9.9019 43.8375 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8222 11.2476 43.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7366 12.0679 45.0650 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.8836 11.6101 46.3135 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8354 12.2476 47.5395 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3898 13.3246 47.6294 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5339 14.0541 46.3673 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9813 13.3413 44.9666 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3692 11.6783 42.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2642 12.9407 41.9082 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4466 13.1413 41.3519 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8525 14.4838 40.3327 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3976 14.8706 40.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5778 15.7848 39.0843 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2503 16.0205 38.2325 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1483 16.3865 37.5814 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.0229 15.5057 37.7651 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1996 15.4373 36.7406 C 0 0 1 0 0 3 0 0 0 0 0 0 + 0.1180 14.6542 36.8451 O 0 0 0 0 0 0 0 0 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14.2801 37.4851 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1530 13.2886 41.1323 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7105 12.2969 41.8649 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 5 2 0 0 0 0 + 13 12 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 17 1 6 0 0 0 + 16 34 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 1 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 20 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 21 1 0 0 0 0 + 27 32 1 0 0 0 0 + 28 27 2 0 0 0 0 + 29 28 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 2 0 0 0 0 + 32 33 1 0 0 0 0 + 33 19 1 0 0 0 0 + 34 15 1 0 0 0 0 + 34 35 1 0 0 0 0 + 35 13 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 37 41 0 0 0 0 0 0 0 0999 V2000 + 5.8775 10.2577 40.9903 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5320 10.5766 42.3736 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0236 9.8297 43.2653 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7022 10.3838 44.3416 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0726 11.6031 44.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6873 12.5754 45.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8707 13.5880 44.8632 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6262 14.5899 45.8700 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9173 14.3999 47.0802 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7433 13.4342 47.3372 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0450 12.4499 46.4113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9422 11.7541 42.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3759 12.7103 41.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6729 13.9641 41.9671 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1098 14.8805 41.0393 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3887 14.4100 40.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6857 15.1745 39.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9641 14.7605 38.2361 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8043 15.2793 36.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3025 16.5761 36.5807 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9363 17.1304 35.4611 C 0 0 0 0 0 0 0 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31.7837 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4001 11.1004 31.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7192 10.5721 31.2636 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1523 9.6438 30.5894 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6024 9.1647 30.7532 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3879 17.5326 39.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4186 18.8410 38.3668 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2593 19.8784 38.7064 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7761 19.7810 39.9585 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3955 18.4815 40.5675 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8376 17.3456 40.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8450 16.1799 40.8006 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1549 11.6186 40.9093 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8734 11.3236 42.0396 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 5 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 1 0 0 0 + 16 15 1 0 0 0 0 + 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13.3209 40.2253 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2292 13.6554 41.4626 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6247 12.5165 42.1875 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5525 12.8093 43.5576 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7542 13.7799 44.1666 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8591 13.3818 45.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2644 14.2094 46.6009 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0397 14.2400 47.7188 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5648 15.4993 48.4334 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6439 12.3360 45.6483 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9593 11.9212 44.4889 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0908 11.2875 41.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7270 10.2317 42.2897 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3357 9.3436 41.8981 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9431 9.2161 40.8636 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0800 10.0616 39.8691 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8339 11.2345 40.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0088 12.1822 39.7888 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0043 16.8321 37.7710 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7376 17.5850 36.6630 C 0 0 0 0 0 3 0 0 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10.9745 45.6264 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1113 12.0234 44.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7133 13.3252 45.4856 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.8083 14.4194 44.6579 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2940 15.6236 45.2817 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7312 15.7146 46.6165 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1338 14.7168 47.4005 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6583 13.5586 46.8865 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0075 11.5985 43.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4334 12.2195 42.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0610 12.4183 41.3049 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4790 13.0536 40.2242 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0878 13.5527 40.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1948 14.3467 39.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6451 14.5983 38.5026 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6287 15.8184 37.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9476 15.8066 36.8423 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2139 16.7974 35.9128 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9532 17.9186 36.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1336 18.9846 35.3650 C 0 0 0 0 0 3 0 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0 0 0 0 0 3 0 0 0 0 0 0 + 2.0437 16.3416 34.6828 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3000 17.6895 34.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2950 18.4544 33.5424 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8138 19.7669 33.4327 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5542 20.2234 34.5354 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3166 19.5082 35.7880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8319 18.2470 35.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9623 17.4918 36.9049 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0296 12.9422 39.6541 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2772 12.5487 41.0938 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8835 11.6862 43.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5709 10.7750 43.0019 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.3571 10.5135 41.8391 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7823 10.1450 40.8926 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5086 9.4611 41.4258 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.4392 8.8850 40.6906 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6293 9.6211 42.5610 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4655 9.9537 43.2207 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1253 11.3862 45.2634 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 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1 0 0 0 0 0999 V2000 + 7.1401 8.5035 41.6428 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3385 9.4111 42.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3246 9.8606 41.8293 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6306 11.0445 42.4907 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0129 11.5404 43.5432 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5898 12.8037 44.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6521 12.6245 45.5752 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3585 13.6651 46.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1649 13.5401 47.6088 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0037 14.8272 45.7436 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8454 15.0051 44.3932 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1731 13.9388 43.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1242 14.1203 42.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1829 13.2919 41.1623 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6145 13.5638 39.9458 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2388 14.8917 39.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5593 15.1680 38.5184 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1950 16.0215 38.1362 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8116 16.8784 37.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3752 16.6098 35.9108 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4159 17.6257 35.0951 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1755 18.8253 35.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6743 19.6392 34.3440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6290 20.5740 34.5165 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0573 20.7529 35.7344 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5814 19.9502 36.8196 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5965 18.9458 36.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3533 18.1104 37.5847 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4331 15.8023 40.5969 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9325 15.3773 41.7468 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7413 10.6635 43.9442 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6537 9.8625 43.4492 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 31 1 0 0 0 0 + 5 6 1 1 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 6 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 29 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 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44.9109 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 25 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 23 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 22 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 7 2 0 0 0 0 + 25 33 1 0 0 0 0 + 26 32 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 29 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 31 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 32 2 0 0 0 0 + 33 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 3.8804 13.9628 47.3750 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2135 13.0982 46.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2393 12.2736 46.4797 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7826 11.5890 45.4302 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1915 11.7502 44.1810 C 0 0 0 0 0 0 0 0 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0 0 0 0 0 3 0 0 0 0 0 0 + 4.7020 19.8895 36.4314 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5054 18.8306 37.3428 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6318 17.7998 37.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6587 16.8036 37.7844 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1147 14.0496 40.5417 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6994 13.4240 41.5019 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8734 13.5042 44.9808 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 6 1 0 0 0 0 + 13 5 2 0 0 0 0 + 13 32 1 0 0 0 0 + 14 13 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 6 0 0 0 + 17 30 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 29 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 28 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 14 1 0 0 0 0 + 32 2 2 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2.7503 16.1795 37.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1732 16.0303 36.2829 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3294 17.0442 35.4000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0277 18.1967 35.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3325 19.1906 34.7852 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2674 20.1244 34.9653 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8885 20.1819 36.2473 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5400 19.2504 37.2369 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6381 18.2691 37.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5803 17.2613 37.8848 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9878 13.8406 40.9899 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4402 13.7825 42.3319 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9777 11.1263 43.4315 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.7633 10.3940 42.7620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 31 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 9 2 0 0 0 0 + 12 6 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 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2.6528 12.2739 40.5496 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0877 13.4134 40.0727 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.0566 14.0446 39.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4446 14.6140 38.5340 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4615 15.5202 37.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7048 15.4102 36.6160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8955 16.3814 35.6888 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6870 17.4611 35.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7962 18.5010 34.9895 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5456 19.5171 35.2087 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2903 19.6377 36.4266 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1533 18.6703 37.4051 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3237 17.5918 37.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3145 16.6102 38.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3305 13.8987 40.4647 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9184 13.3924 41.5131 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4721 11.6735 44.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2278 10.7908 43.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6216 9.9238 42.3495 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4217 9.1796 41.5173 C 0 0 0 0 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16.7298 37.8612 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1266 14.1064 40.3984 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7504 13.3889 41.4078 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1323 11.9262 44.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5993 10.8564 43.2430 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.7890 10.0283 42.4820 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1256 9.4645 41.7930 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6933 8.9011 41.7419 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.4673 7.7466 40.8349 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4865 9.7511 42.5380 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0122 10.7614 43.3117 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4994 11.8050 45.4935 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 24 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 22 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 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12.5961 40.0225 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3854 13.9272 39.9714 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.2418 14.4882 39.3323 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0753 14.8432 38.5566 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3196 15.7624 37.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7465 15.4019 36.3784 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8997 16.3129 35.3084 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5298 17.5507 35.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6636 18.5050 34.5536 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4746 19.6374 34.6759 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0717 19.8290 35.8798 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8293 18.9201 36.9131 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1102 17.7183 36.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0456 16.8867 37.7068 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7141 14.6816 40.8179 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9288 14.0322 42.0697 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0280 11.8662 44.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8270 10.8904 43.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8245 11.3809 42.6857 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.0093 10.8134 42.2638 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.0695 9.6706 42.5142 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9900 9.0087 43.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4143 7.7955 43.2263 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9686 9.7596 43.7861 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0969 11.7347 45.7363 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 24 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 8 1 0 0 0 0 + 9 22 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 6 1 0 0 0 0 + 24 32 1 0 0 0 0 + 25 31 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 28 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 31 2 0 0 0 0 + 32 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 37 0 0 1 0 0 0 0 0999 V2000 + 5.2740 11.1214 47.6691 O 0 0 0 0 0 0 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38.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6308 13.9212 40.9920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3091 13.5320 42.3086 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9009 12.0423 43.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8824 12.1911 42.9458 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.6009 11.5226 42.6217 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.8113 12.2723 41.9355 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.7981 12.6434 41.1661 C 0 0 2 0 0 3 0 0 0 0 0 0 + 9.5043 12.9792 40.0831 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9691 13.4139 41.2020 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1509 13.1611 42.3418 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.4743 14.1651 43.0554 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4416 11.6637 45.1240 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 24 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 22 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5826 11.6518 43.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0503 11.9260 42.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2716 12.8681 42.3238 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5449 13.4051 41.1425 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5875 12.7106 40.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7934 13.0809 39.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5220 13.9459 38.7387 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1075 15.0681 38.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6074 15.3233 36.9750 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1873 16.3543 36.2051 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9318 17.2959 36.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2543 18.5432 36.3354 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1559 19.4189 36.8007 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7191 19.0033 37.8733 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3608 17.8458 38.3888 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4861 16.9627 37.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0063 15.8296 38.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4299 11.4177 40.2703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0806 11.1729 41.5638 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 7 1 0 0 0 0 + 2 1 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 8 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 31 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 30 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 29 28 1 0 0 0 0 + 29 30 2 0 0 0 0 + 31 32 1 0 0 0 0 + 32 15 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 0 0 0 0 0 0999 V2000 + 7.1574 7.6753 40.7245 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.4536 8.6925 41.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4113 9.5244 42.3341 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9329 10.5066 43.1736 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5264 10.7169 43.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2285 11.8186 44.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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0 1 0 0 0 0 0999 V2000 + 3.8417 12.5785 48.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0600 12.5896 46.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1773 13.4825 46.1472 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2452 13.9219 44.8489 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9558 13.1884 43.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9505 13.2793 42.4137 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9335 14.3428 42.1564 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2656 14.9369 40.7995 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6463 14.0641 39.9353 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6075 14.5262 39.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3038 15.4802 38.8475 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4989 16.0843 37.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7475 15.6727 36.4580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8266 16.4469 35.2997 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4877 17.6473 35.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5204 18.5111 34.2486 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2544 19.6078 34.1373 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0293 20.0395 35.3279 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9101 19.2130 36.4847 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1781 17.9803 36.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2905 17.2340 37.4867 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6025 12.7568 40.0853 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6266 12.3923 41.4717 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6940 12.2176 44.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5648 11.2833 43.6038 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.6329 10.7891 43.9941 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7378 9.3511 43.3126 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1165 9.4551 42.4483 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.7693 8.2884 41.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0883 8.5605 41.4426 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4475 8.1497 40.3660 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9074 7.1718 42.1576 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4213 10.7036 42.1084 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7649 11.0437 42.4568 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8001 11.9530 45.8682 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 24 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 22 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 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37.5895 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2223 12.4549 40.0335 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6506 12.0373 41.3555 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0018 12.8901 42.0271 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8831 12.7381 40.7991 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 33 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 7 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 30 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 29 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 28 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 14 2 0 0 0 0 + 32 6 1 0 0 0 0 + 33 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 4.3108 12.7037 47.8343 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4211 12.7808 46.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7828 13.8214 45.9238 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9455 14.0889 44.6195 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4729 13.0282 43.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3750 13.1118 42.2693 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.6740 12.4510 41.4007 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9297 12.3946 40.0354 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2223 13.5251 39.8673 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.1822 13.6581 38.9062 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8454 14.5048 38.4203 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1901 15.4164 37.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5935 15.1869 36.3176 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8617 16.1098 35.3029 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5298 17.3183 35.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6627 18.2785 34.5787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2844 19.3814 34.7501 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8501 19.6210 36.0026 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7543 18.6967 37.0349 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0338 17.4924 36.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7971 16.5702 37.7536 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5429 14.3620 40.6098 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2121 14.1212 41.7892 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0490 12.0309 44.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7004 10.8731 43.6585 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.3920 10.2952 42.6337 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4410 9.3545 42.0621 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.6786 9.2688 42.6407 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5496 9.3836 43.4558 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4622 10.0978 44.0385 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0896 11.9555 45.7307 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 24 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 8 1 0 0 0 0 + 9 22 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 23 2 0 0 0 0 + 23 6 1 0 0 0 0 + 24 31 1 0 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17.6675 36.1459 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5123 18.7383 36.7285 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0331 18.5123 37.8084 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8024 17.3802 38.3625 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0749 16.4321 37.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7106 15.3840 38.5314 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8381 11.6536 40.3745 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5645 11.5959 41.9909 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5999 12.5005 44.9120 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4851 12.7606 44.7873 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.4795 12.2307 45.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8691 11.9968 45.7221 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1852 14.0588 45.9912 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3025 14.3424 44.3896 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2579 14.1662 44.3901 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6970 12.2641 46.1740 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 24 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 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2 0 0 0 0 0 0 + 2.2760 15.5535 37.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5900 15.2610 36.7782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8457 16.0777 35.6724 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4902 17.2814 35.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5827 18.2100 34.8833 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2687 19.3564 35.1143 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0886 19.5384 36.2405 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8917 18.5812 37.1904 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1511 17.3991 37.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1182 16.6171 38.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8146 14.3792 41.1294 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2953 13.9158 42.3039 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1369 11.6360 44.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9649 10.6670 43.8269 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9416 11.0401 43.0259 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0369 10.4538 42.5449 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6360 8.9332 42.6463 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5458 8.3997 43.3935 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0435 9.4934 44.0303 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2134 11.4514 45.9275 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 24 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 8 1 0 0 0 0 + 9 22 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 23 2 0 0 0 0 + 23 6 1 0 0 0 0 + 24 31 1 0 0 0 0 + 25 30 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 31 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 4.5632 12.1828 48.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5714 12.2045 46.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8469 13.2068 46.2011 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6506 13.4649 44.8912 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3983 12.6652 43.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3105 12.7896 42.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3375 13.9254 42.2115 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9761 14.3925 40.9689 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4249 13.5908 40.1712 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.1492 14.1242 39.5785 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9526 14.6146 38.8273 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2856 15.5446 37.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5519 15.2805 36.7191 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7757 16.0544 35.5899 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4550 17.2906 35.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5160 18.1553 34.7079 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1198 19.3009 34.9234 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9852 19.5853 36.0929 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8582 18.6606 37.1503 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1266 17.4399 36.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1496 16.6276 37.9612 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7951 12.2477 40.2226 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0616 11.9252 41.5486 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1199 11.6906 44.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9300 10.7511 43.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9035 11.2208 42.8986 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.9704 10.4949 42.2867 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.6951 9.0544 42.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2187 8.0719 41.8000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7677 8.6486 43.2909 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8517 9.4823 43.9313 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2609 11.5559 45.8990 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 24 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 22 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 6 1 0 0 0 0 + 24 32 1 0 0 0 0 + 25 31 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 28 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 30 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 31 2 0 0 0 0 + 32 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 4.9539 12.1528 47.8526 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9059 12.2000 46.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9403 13.1559 46.2264 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7043 13.4846 44.9618 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3012 12.8523 43.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8896 13.1023 42.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6371 13.4469 41.4686 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2303 13.9532 40.3368 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0327 13.6204 39.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3451 14.1868 38.8205 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5940 14.9907 38.3017 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5805 15.9057 37.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1062 15.8517 36.2485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2285 16.7607 35.4003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6133 17.8958 35.7787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2030 17.9655 37.0892 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2664 16.9702 37.8849 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0882 12.7361 40.5925 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5240 12.8422 42.1411 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1298 11.8778 44.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6495 10.8955 43.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9371 10.0582 42.3041 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4966 9.2251 41.5316 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.7596 9.0615 41.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6407 7.9709 40.6463 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6662 9.9670 42.3320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0599 10.8263 43.1023 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5432 11.6536 45.4830 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 20 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 18 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 6 2 0 0 0 0 + 20 28 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 21 1 0 0 0 0 + 28 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 5.0386 11.6180 47.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1248 11.9440 46.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2986 13.0068 46.2242 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2180 13.5140 45.0229 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6348 12.7564 43.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2864 13.1507 42.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0274 13.5203 41.5471 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4617 14.1919 40.5595 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1953 14.3166 40.4299 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3503 15.2185 39.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0365 15.3043 38.6770 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8264 16.3190 37.9932 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9932 16.7501 37.6308 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7687 17.9331 36.9681 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5401 19.1938 36.8360 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4632 19.9633 35.4657 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3511 19.7288 34.7658 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4118 18.9559 35.2064 C 0 0 0 0 0 3 0 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2 0 0 0 0 + 19 14 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 12 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 6 2 0 0 0 0 + 23 24 1 6 0 0 0 + 23 31 1 0 0 0 0 + 24 30 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 27 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 2 0 0 0 0 + 31 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 34 0 0 0 0 0 0 0 0999 V2000 + 5.4022 11.2673 48.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4696 11.4806 46.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5402 12.3529 46.5855 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4662 12.9972 45.3844 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9374 12.2416 44.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5787 12.6237 42.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1318 12.5336 42.7667 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6694 12.3745 41.4093 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3717 13.1910 40.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4463 13.7202 39.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0192 14.2551 38.7177 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8807 15.4594 38.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1798 15.3555 37.0402 C 0 0 0 0 0 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0 0 3 0 0 0 0 0 0 + 4.6882 10.9441 41.5552 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.6818 10.4071 44.7931 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 1 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 8 2 0 0 0 0 + 11 10 2 0 0 0 0 + 12 20 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 6 0 0 0 + 19 20 1 0 0 0 0 + 22 21 1 1 0 0 0 + 22 6 1 0 0 0 0 + 23 5 1 0 0 0 0 + 23 31 2 0 0 0 0 + 24 23 1 6 0 0 0 + 25 26 1 1 0 0 0 + 25 24 1 0 0 0 0 + 27 29 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 30 29 1 6 0 0 0 + 30 25 1 0 0 0 0 + 30 24 1 0 0 0 0 + 31 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 4.9974 10.5998 47.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9952 10.9668 46.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2460 12.3337 46.3032 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4675 13.1213 45.1695 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1402 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OpenBabel12012218223D + + 30 36 0 0 1 0 0 0 0 0999 V2000 + 5.7697 10.8143 48.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6814 11.1103 46.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4686 11.7167 47.1649 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9791 12.0022 45.9962 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5893 12.0233 44.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7931 12.3308 43.4896 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6172 12.7636 42.7295 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7545 13.2513 41.5057 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7138 12.4880 40.5599 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.2892 12.7460 39.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8882 13.8076 39.1484 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4541 14.9273 38.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0697 15.1546 37.2880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6337 16.3091 36.6136 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2943 17.2200 37.4725 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7843 18.4580 37.3063 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6988 18.7948 38.1097 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7679 17.7974 38.8958 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7820 16.8533 38.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2876 15.6991 39.2579 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6922 11.4769 41.2254 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9808 12.1245 42.9297 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.7725 11.5331 44.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5664 11.6175 43.3402 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.5566 11.7447 42.2374 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.2277 11.8423 41.1004 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9751 11.8025 41.0050 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4315 11.9407 42.1430 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6720 11.8566 43.2497 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.2850 11.0078 45.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 6 0 0 0 + 7 8 1 1 0 0 0 + 7 22 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 21 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 19 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 2 0 0 0 0 + 22 21 1 6 0 0 0 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14.6828 39.9583 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0216 13.8931 40.5610 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.4009 12.8646 41.0830 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8740 12.5518 42.3901 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2993 12.8276 42.6126 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.6901 12.5340 43.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2856 13.2591 45.0823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4604 12.7930 46.3156 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2636 11.7906 46.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1237 11.2546 47.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8069 11.1442 45.5203 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3955 11.4050 44.2080 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.9964 10.4855 43.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2863 9.7360 42.3963 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8555 8.8665 41.7245 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.3044 8.8590 41.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2324 7.7276 41.3793 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1481 9.7225 42.3504 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5263 10.5011 43.1376 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0070 13.2085 41.5864 C 0 0 0 0 0 3 0 0 0 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43.8696 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1763 8.2066 43.1725 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9298 8.4086 42.2759 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5183 9.8670 42.1668 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6570 10.7618 42.7333 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7842 11.8678 41.6457 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3534 12.1705 40.4452 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5870 15.3096 36.7138 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7881 16.1538 35.6700 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5605 17.2934 35.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 31 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 1 0 0 0 + 10 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 1 0 0 0 + 14 20 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 21 2 0 0 0 0 + 27 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14.9654 38.4793 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2890 15.6828 37.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5709 15.5172 36.2149 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7507 16.4706 35.2638 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5105 17.6098 35.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6161 18.5513 34.5113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4098 19.6131 34.6468 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0913 19.8016 35.9041 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9089 18.8932 37.0027 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1339 17.7670 36.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0747 16.8305 37.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9480 12.2044 39.9261 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1752 12.0811 41.2365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7932 13.4579 44.3674 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9359 13.1720 45.6329 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7374 12.0497 46.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7511 11.8237 47.3001 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 1 0 0 0 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47.1885 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9740 12.4255 45.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6317 11.3475 45.6336 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7860 11.3455 44.2679 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6226 10.3248 43.6593 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8708 10.0671 44.0209 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.9645 8.4059 44.0096 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4289 8.4111 44.1611 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.7831 10.3967 43.9560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2089 12.4145 43.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0183 12.9846 42.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4150 12.3719 41.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6446 11.0905 41.1010 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3973 10.8260 40.3648 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4453 11.6719 39.0552 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1931 11.6381 37.6875 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9743 12.8047 36.8295 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6146 13.4967 37.0165 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7452 13.2870 38.2239 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5866 12.7063 39.1144 C 0 0 1 0 0 3 0 0 0 0 0 0 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46.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8498 12.6310 47.4995 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8258 11.1706 45.7756 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9522 11.2542 44.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9316 10.3822 43.7612 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.4585 10.9211 43.9386 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0524 9.4120 43.9989 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7726 8.2545 44.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1356 9.1481 44.2728 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2875 12.3382 43.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5135 10.8855 41.2541 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 1 6 0 0 0 + 6 27 1 6 0 0 0 + 7 9 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 17 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 25 1 0 0 0 0 + 21 20 1 1 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 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34.7060 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2766 13.0675 34.3690 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2713 13.8125 37.1759 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2171 14.0957 38.5231 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9344 13.5342 39.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1063 14.1494 40.8307 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2904 14.6563 43.4185 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2302 14.9665 44.7770 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5308 14.1868 45.7801 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1559 13.0688 45.3612 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 1 0 0 0 0 + 10 11 1 6 0 0 0 + 12 4 2 0 0 0 0 + 12 30 1 0 0 0 0 + 13 27 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 25 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 23 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 20 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 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11.1219 39.1053 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.5233 11.7735 39.1169 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.8640 11.9034 37.8734 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.7927 12.6829 37.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8309 13.1807 37.5746 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6984 12.4466 36.1285 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0801 12.2205 38.3031 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4952 11.7887 37.1022 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7000 11.3051 37.8569 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0406 9.6808 37.1573 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.5479 12.3275 40.0690 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4404 13.6861 42.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1691 14.6694 42.9483 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2335 14.5377 44.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8542 13.3896 44.5916 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 5 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 4 2 0 0 0 0 + 12 31 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 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36.5165 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0509 14.3599 34.9462 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.4218 15.7396 34.4263 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3141 16.0154 35.3696 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.1913 14.9027 36.6273 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6907 13.4204 37.2890 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1153 13.7356 38.5030 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7813 14.8171 38.6107 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8686 13.7560 36.3071 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9087 13.2423 35.8626 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.8351 11.7601 36.2174 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3455 12.9795 34.4990 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4918 11.9945 36.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2856 13.1734 39.6097 N 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3910 13.6135 40.9387 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5087 11.6347 43.4075 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6994 11.5956 44.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7867 10.8715 45.2766 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0261 9.6519 45.2108 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2672 9.2574 43.8933 C 0 0 0 0 0 1 0 0 0 0 0 0 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39.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4214 10.8177 39.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2313 9.7525 39.4883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7310 11.9658 40.6570 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7718 12.6338 41.1980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6923 13.1765 42.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0179 14.2530 42.6696 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8707 14.7445 43.9852 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2020 14.1648 45.1158 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9154 13.0591 44.8918 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4856 12.2600 45.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3726 12.5158 47.3007 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2222 11.3136 45.2812 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0031 11.4538 43.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7139 10.5745 42.9837 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.2671 11.0081 43.0382 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8776 9.7197 42.4770 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9324 8.7376 42.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7658 9.2434 43.2285 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2172 12.5694 43.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9254 13.1809 40.1125 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3323 12.0883 39.2519 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 25 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 24 1 0 0 0 0 + 20 19 1 1 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 19 2 0 0 0 0 + 25 15 1 0 0 0 0 + 26 10 1 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 37 0 0 1 0 0 0 0 0999 V2000 + 4.2187 16.1173 43.4203 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8597 14.6477 43.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9566 14.1458 44.8907 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2008 12.8734 45.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4222 12.3341 46.2742 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7124 11.0103 46.3732 C 0 0 0 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END +$$$$ + + OpenBabel12012218223D + + 27 32 0 0 1 0 0 0 0 0999 V2000 + 3.5622 13.6472 46.9743 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9252 12.9645 45.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5601 11.8935 45.5367 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6770 11.7284 44.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4483 10.5881 43.6268 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.0137 9.3378 43.9751 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7001 8.3306 44.4578 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9034 8.9374 44.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8010 10.4760 44.0889 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0464 12.7450 43.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7153 13.1473 42.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7794 12.3551 41.1835 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6306 11.3587 41.0490 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8128 11.2054 39.9069 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6842 12.1031 38.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0167 12.2441 37.5273 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1308 13.0835 36.8500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3967 13.4642 37.7509 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4917 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0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 4.3278 10.9214 41.4315 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2233 11.9548 42.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6293 11.5173 43.8075 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3823 12.3653 44.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6329 12.0101 46.1228 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3979 12.7966 47.2434 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8882 13.9700 46.9815 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5359 14.4088 45.7240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7657 13.6126 44.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5359 14.0540 43.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6396 13.1943 42.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2494 13.7397 41.0969 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9906 15.0991 40.7711 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8712 15.1591 39.3897 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.8857 16.1434 38.4986 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4740 15.9541 37.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5822 16.9009 36.3721 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0991 16.8621 35.0491 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2627 18.3116 34.4458 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9904 19.0894 35.4352 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1762 18.2670 36.6908 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9327 14.6451 36.9694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0673 13.5655 37.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7452 12.2569 37.4568 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3755 11.0750 38.1100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.3858 10.1892 38.4784 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1227 9.1668 38.3630 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2338 8.2564 38.2527 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4387 8.8508 38.3949 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6785 10.1692 37.4799 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6018 13.8159 39.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0808 12.9539 40.0114 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 4 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 2 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 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42.5682 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1509 12.6195 43.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7476 13.2333 42.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9053 12.7299 41.4245 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8734 13.2881 40.4957 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9979 13.0378 39.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7838 12.1309 38.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3783 11.8858 37.3005 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4030 12.6878 36.9955 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1474 13.4436 38.1468 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3524 14.6395 38.1595 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0510 11.8407 39.3856 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.5391 10.6057 39.4248 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6595 12.2212 40.9518 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1684 14.3873 42.8153 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8872 14.8905 44.0779 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0921 14.3234 45.2362 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7700 13.1888 45.0946 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 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12.8945 40.0623 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0095 12.7752 39.2340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 8 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 21 1 0 0 0 0 + 25 19 2 0 0 0 0 + 25 15 1 0 0 0 0 + 26 10 1 0 0 0 0 + 27 6 1 0 0 0 0 + 27 26 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 35 0 0 1 0 0 0 0 0999 V2000 + 4.4303 12.5136 47.7384 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5500 12.3081 46.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1665 11.3144 45.6471 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9270 11.4948 44.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2507 10.5355 43.2642 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3855 9.7901 42.5463 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9639 8.8795 41.5592 C 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14.5527 43.3432 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0603 14.9713 44.6727 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3907 14.3173 45.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0512 13.1651 45.4125 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 1 0 0 0 0 + 10 11 1 6 0 0 0 + 12 4 2 0 0 0 0 + 12 30 1 0 0 0 0 + 13 27 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 6 0 0 0 + 17 25 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 6 0 0 0 + 20 24 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 21 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 1 0 0 0 + 26 14 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 2 0 0 0 0 + 30 29 1 0 0 0 0 + 30 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 5.7412 10.3426 43.5903 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1028 10.9395 44.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4857 11.7634 45.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9457 12.6358 46.1381 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4006 12.9663 47.3905 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0870 12.4058 45.7976 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7239 11.7963 46.8392 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5396 11.4123 47.7497 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6462 10.4821 46.5828 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8967 12.7853 44.3795 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4558 12.1843 43.5301 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1968 12.3874 42.1535 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.0428 13.3397 41.6604 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3150 13.2048 40.4597 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.3735 13.6741 39.4546 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8155 13.7431 38.3814 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.2530 14.4086 37.3754 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2177 15.3309 37.6694 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4246 16.1486 36.2303 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0137 15.4742 35.2177 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7666 14.4736 35.8894 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9698 12.7358 37.8886 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8693 12.3687 38.7942 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.9815 11.5562 38.6224 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4963 10.5673 39.7622 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.1913 9.7173 39.4628 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.1906 9.3042 39.3745 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8506 9.1630 40.8776 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.8637 9.6942 38.4157 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3499 12.4407 40.1143 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8274 11.7579 41.2357 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 5 1 1 0 0 0 + 6 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 3 1 0 0 0 0 + 11 2 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 11 1 0 0 0 0 + 14 13 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 17 1 0 0 0 0 + 22 16 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 6 0 0 0 + 23 30 1 0 0 0 0 + 25 24 1 6 0 0 0 + 26 25 1 0 0 0 0 + 26 28 1 1 0 0 0 + 27 26 1 0 0 0 0 + 27 25 1 0 0 0 0 + 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39.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9606 15.7135 38.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9427 15.1434 37.6891 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7269 15.7613 36.4488 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3639 16.9376 36.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0555 17.5981 34.8875 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4889 18.8624 34.6358 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3307 19.4272 35.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0511 20.4937 35.2454 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5427 18.8048 36.9228 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0826 17.4794 37.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5198 16.7997 38.1763 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7808 13.8772 40.0832 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4110 11.4344 41.7632 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2548 10.3169 41.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6333 10.1201 40.1653 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6830 15.5079 39.2664 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6728 14.4113 38.5837 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 32 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 12 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 5 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 6 0 0 0 + 13 29 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 27 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 20 1 6 0 0 0 + 20 21 1 0 0 0 0 + 22 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 23 1 0 0 0 0 + 27 28 1 1 0 0 0 + 27 25 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 2 0 0 0 0 + 32 12 1 0 0 0 0 + 32 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 32 0 0 1 0 0 0 0 0999 V2000 + 6.8928 8.1944 41.0810 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0086 8.1527 41.0901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8598 8.5182 40.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2857 7.6001 39.3622 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1733 8.0993 38.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3811 7.1335 37.9325 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8515 9.3932 38.6123 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5974 10.2120 39.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4953 9.8202 40.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3078 10.6301 41.2917 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9240 12.0109 41.1475 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2966 12.5016 42.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4389 13.4345 41.8389 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0005 14.3039 42.7378 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1080 14.1917 43.9729 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9235 13.1555 44.3991 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1208 12.7946 45.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5528 13.6944 46.5960 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8727 11.7537 45.7738 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1492 11.4683 44.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9462 10.3262 44.4190 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.6761 10.1815 43.6973 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.6926 9.4077 43.6666 C 0 0 0 0 0 15 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5.3851 12.0347 47.3995 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5592 12.5524 46.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8705 13.4504 46.9576 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8426 12.2949 45.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7774 11.4562 44.6908 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8019 10.9714 43.4009 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9609 11.4446 42.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0623 10.9220 41.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5658 9.6941 40.9721 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7204 9.1206 39.6765 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8726 9.6068 38.8243 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3983 10.9057 38.9092 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4600 11.5474 40.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5212 12.7830 40.1302 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9379 14.2034 39.8858 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8548 14.4412 39.1539 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7677 15.3187 38.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0097 14.9662 36.9565 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0676 15.8573 35.8404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7546 17.1208 36.0403 C 0 0 0 0 0 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0 + 5.0985 10.3513 37.7092 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0849 10.2757 39.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9293 9.3060 39.5418 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8788 13.0291 38.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3677 13.6985 37.9156 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1256 13.6670 40.2389 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1007 14.5448 42.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8698 14.9451 44.0828 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1434 14.3255 45.2071 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8020 13.2085 44.9901 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 4 2 0 0 0 0 + 10 26 1 0 0 0 0 + 11 23 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 14 1 0 0 0 0 + 20 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 12 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 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11.5018 41.9852 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9650 10.9231 43.1707 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9678 11.6614 44.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4022 11.2967 45.4984 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9520 12.0013 46.6620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4556 13.0871 46.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0850 14.0698 47.9342 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1697 13.5784 45.3025 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5249 12.9131 44.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2201 13.4951 42.9408 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8018 13.7652 39.9338 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4019 16.9101 35.5542 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7777 16.2850 34.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8702 16.7985 33.4100 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 6 0 0 0 + 3 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 16 15 1 1 0 0 0 + 16 17 1 0 0 0 0 + 17 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13.4842 41.0161 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0002 11.2093 43.1504 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8721 10.5159 42.4068 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.7792 9.7412 43.0140 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 6 0 0 0 + 5 33 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 32 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 9 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 30 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 28 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 2 0 0 0 0 + 29 19 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 15 1 0 0 0 0 + 33 34 1 1 0 0 0 + 33 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 5.5209 10.2242 35.2681 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9537 10.8875 36.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3968 12.0275 36.3752 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0316 12.6084 37.4469 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1113 12.2951 38.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7783 11.1198 38.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1781 10.3302 37.6962 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0117 10.5467 40.0525 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3842 11.3099 41.0156 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0911 12.4501 41.1642 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8177 13.0707 42.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2324 14.1813 42.3553 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8659 14.7377 43.5660 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0541 14.2871 44.7423 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7146 13.1581 44.7540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0841 12.4249 45.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7565 12.7594 47.2453 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6891 11.3287 45.4933 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7741 11.4038 44.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6392 10.4655 43.3922 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.8169 9.3548 43.9713 C 0 0 0 0 0 2 0 0 0 0 0 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43.6704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2834 14.5582 44.9337 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8964 13.3719 44.8324 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2372 12.5745 45.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7693 12.9049 47.2429 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8630 11.5395 45.4116 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8740 11.6297 44.0536 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5877 10.6662 43.2696 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5298 10.5386 43.2806 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4017 8.6219 43.6883 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.9300 8.8233 43.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8453 10.2502 43.6429 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2571 12.7385 43.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6915 13.5245 39.9446 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 8 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 1 0 0 0 + 6 7 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 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40.9149 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4399 14.9120 40.1931 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4450 14.7400 39.3794 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0447 15.6828 38.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0192 15.2037 37.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9622 15.9228 36.4409 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6121 17.1104 36.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3779 17.8889 35.0937 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8675 19.1773 35.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8629 19.8412 33.7799 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6429 19.6464 36.0339 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7840 18.8813 37.2839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2731 17.6078 37.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5985 16.8035 38.4114 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8476 13.7037 39.9734 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6933 10.5755 43.7767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5477 9.5590 43.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8896 8.6945 44.3727 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 31 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0532 12.8459 43.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9727 13.7294 40.1591 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0177 13.2885 39.3023 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 31 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 31 1 6 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 3 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 13 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 20 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 1 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 24 1 0 0 0 0 + 29 23 2 0 0 0 0 + 29 19 1 0 0 0 0 + 30 14 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 4.1264 13.1201 46.9161 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3211 12.6571 45.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9884 11.6035 45.2778 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8504 11.5308 44.0150 C 0 0 0 0 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36.3894 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0915 10.4767 39.3576 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2798 11.3207 39.7041 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.4751 11.6874 40.8121 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0479 14.1924 42.3554 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7903 14.8189 43.4883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1425 14.3878 44.6473 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8445 13.2945 44.6039 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 5 1 0 0 0 0 + 12 4 2 0 0 0 0 + 12 31 1 0 0 0 0 + 13 28 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 1 0 0 0 + 17 16 1 0 0 0 0 + 17 26 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 1 0 0 0 + 20 19 1 0 0 0 0 + 20 25 1 0 0 0 0 + 21 23 1 0 0 0 0 + 24 21 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 6 0 0 0 + 27 14 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 2 0 0 0 0 + 31 30 1 0 0 0 0 + 31 2 1 0 0 0 0 +M END +$$$$ + + 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39.3865 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9238 10.8380 40.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5209 10.0775 40.4323 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2306 11.1000 40.8527 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5668 12.4788 41.0992 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2371 13.0725 42.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7241 14.1264 42.2951 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1639 14.6932 43.4893 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2671 14.2606 44.7063 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9595 13.1604 44.7585 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3482 12.4428 45.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8781 12.8766 47.2193 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0729 11.4729 45.5401 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1388 11.4557 44.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0170 10.4841 43.6093 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.5829 11.0985 42.6916 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0970 10.0373 41.8715 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4910 9.2541 41.8029 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8403 9.4959 42.8724 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4578 12.5180 43.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 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N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0065 11.9101 35.7358 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1641 10.9212 35.4717 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3861 10.0159 35.0301 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1190 10.0232 33.8273 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.2652 9.9149 32.4862 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1922 9.4685 33.8935 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8910 10.7278 33.7816 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1743 11.2124 35.3686 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1374 13.7865 38.9525 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6432 13.0436 39.9381 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 2 0 0 0 0 + 10 4 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 2 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 6 0 0 0 + 21 23 1 0 0 0 0 + 21 20 1 0 0 0 0 + 23 18 1 0 0 0 0 + 24 17 1 0 0 0 0 + 24 25 2 0 0 0 0 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0 1 0 0 0 0 0999 V2000 + 8.7301 9.8785 37.5887 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.8569 10.3855 38.6028 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8836 9.8910 39.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6716 9.1602 40.2723 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8443 10.5676 40.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9191 10.1706 42.0226 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2276 10.8393 42.9493 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3453 11.8662 42.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7274 12.6284 43.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9765 12.1445 44.9136 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4790 12.6968 45.9341 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6777 13.8365 45.7280 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3955 14.3823 44.5384 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9475 13.7718 43.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5324 14.3242 42.1337 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.9791 14.3982 41.6870 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2901 15.4510 40.9314 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1485 15.5128 39.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4941 14.7853 38.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4480 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39.3192 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 24 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 15 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 1 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 18 2 0 0 0 0 + 24 14 1 0 0 0 0 + 25 9 1 0 0 0 0 + 26 5 1 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 0 0 0 0 0 0999 V2000 + 4.1451 15.7236 48.1620 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1083 14.5937 47.1343 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4272 13.4790 46.8674 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5278 12.6722 45.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2443 11.7009 45.9109 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7110 10.9068 44.8857 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1176 11.0980 43.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5096 10.1802 42.6558 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4665 12.1983 43.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0833 12.6930 42.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3891 13.8602 41.9245 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3180 14.0418 40.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9810 15.1486 39.6639 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0013 15.0439 38.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9077 16.1315 37.7105 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5423 16.1252 36.3787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5603 17.4115 35.7694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0823 18.2539 36.7786 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2041 17.4434 37.9697 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1573 13.6090 37.8656 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6473 12.5812 38.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0478 11.3258 38.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9620 10.4328 38.8459 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8635 11.0344 36.6688 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2276 9.8620 36.6010 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0947 9.8038 34.9938 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2984 9.6492 34.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 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F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9963 14.6983 36.0905 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8804 12.8005 37.9248 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4684 12.8055 39.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4504 12.2713 40.2079 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2500 14.1159 42.3415 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8900 14.7993 43.4880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9781 14.4372 44.7052 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6839 13.2584 44.7884 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 9 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 4 2 0 0 0 0 + 10 29 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 23 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 19 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 15 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 12 1 0 0 0 0 + 26 11 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 36 0 0 1 0 0 0 0 0999 V2000 + 1.8844 14.6182 38.2626 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6474 13.2148 38.1206 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1848 12.8473 36.8496 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8571 11.7073 36.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1056 10.9211 35.4776 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4721 10.9169 35.1015 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6560 11.4704 34.4196 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1474 11.0640 37.8228 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9896 11.7978 39.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3121 12.8640 39.2230 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2316 13.5903 40.5842 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9881 12.9070 41.6012 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8271 13.3364 42.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2337 14.4549 43.0901 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1377 14.9092 44.3897 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4296 14.2736 45.4773 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0293 13.1258 45.2562 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4400 12.2082 46.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2774 12.4897 47.6419 C 0 0 0 0 0 1 0 0 0 0 0 0 + 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2164 14.5503 43.3435 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8353 13.4719 42.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6006 13.3373 41.2578 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3410 13.9299 40.5659 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2424 14.4611 39.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9500 15.4944 38.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8146 15.2922 37.8983 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8251 16.0734 36.6722 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7408 17.1622 36.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6099 18.1146 35.5616 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3278 19.2730 35.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3902 19.9590 34.3782 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2126 19.4646 36.6266 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3143 18.5450 37.6820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5808 17.3867 37.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8308 16.4878 38.6635 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4079 14.2748 40.3532 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1502 10.6867 43.7135 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9450 9.6926 43.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4479 14.8250 39.5021 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1826 16.0492 38.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0451 17.2212 39.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1733 18.2955 38.6244 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2359 18.3044 37.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2200 19.3485 36.4156 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7967 19.2054 35.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1781 20.2049 34.1421 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4789 17.9768 34.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7821 17.6913 33.1740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4943 16.7898 35.5776 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9001 16.9586 36.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9288 15.9106 37.6763 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5213 14.3804 40.2026 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7891 10.4541 43.7007 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6317 9.4314 43.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8360 8.4268 44.1738 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 32 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 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39.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0270 8.4991 40.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6435 9.1024 41.9499 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5709 8.0662 40.7641 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5257 7.3808 40.2822 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0295 9.6866 38.8659 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3369 11.0344 41.1388 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7159 12.1659 41.3292 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1994 12.8047 42.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4338 13.9304 42.2992 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8887 14.4648 43.3469 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0504 14.1524 44.5972 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7318 13.0315 44.7456 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0514 12.4294 45.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6591 12.9766 47.2462 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7787 11.4134 45.7875 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9257 11.3181 44.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8320 10.3094 43.9311 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.0281 9.8376 44.6901 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5917 8.2165 44.8755 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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34.4905 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6573 18.9010 34.3238 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3011 19.5540 35.3680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4426 18.8694 36.7049 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0213 17.4901 36.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3294 16.8153 37.9555 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2169 15.1556 39.9500 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0650 11.4467 44.2254 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7441 10.2967 44.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9348 9.6002 45.2434 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 30 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 9 2 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 28 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 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42.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4545 11.6418 41.2362 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0095 10.5312 41.3605 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0243 9.8471 40.6621 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3247 10.1497 39.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4028 9.8235 38.4394 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4085 10.7716 37.3307 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1233 11.6394 37.7866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4906 12.7071 36.9462 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1896 13.2852 36.4068 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4537 11.7861 35.7112 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6566 11.3573 39.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5496 12.2118 39.8059 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4325 13.5870 41.7397 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0245 14.5720 42.5617 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0326 14.5132 43.8267 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6574 13.4476 44.2945 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 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4.1135 14.5790 40.4720 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1315 18.1580 36.2721 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 1 0 0 0 + 15 23 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 14 1 0 0 0 0 + 28 7 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 0 0 0 0 0 0999 V2000 + 1.4752 14.1016 37.3291 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0741 15.3356 37.0624 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8744 16.0793 37.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2693 15.6936 39.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7949 16.5626 40.1673 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8498 16.0856 41.4973 N 0 0 0 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16.0373 35.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 19 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 3 0 0 0 0 + 18 11 2 0 0 0 0 + 18 15 1 0 0 0 0 + 19 7 1 0 0 0 0 + 20 3 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 21 2 0 0 0 0 + 26 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 7.9747 8.9452 43.4815 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0988 9.4503 43.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2486 10.3353 44.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0075 10.1419 46.0122 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2290 11.0699 46.7534 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5370 12.0402 46.0849 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6532 12.1111 44.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9140 13.1219 43.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0230 13.7696 44.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2663 13.1505 42.5546 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6318 14.0037 41.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4360 14.6518 41.8176 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1096 14.9754 40.4630 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1354 15.1548 39.6020 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1338 16.0371 38.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2380 16.6706 38.1135 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6101 17.6917 37.3049 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8554 19.0142 36.9044 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3967 19.4397 35.5987 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5557 18.6792 34.8749 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2598 17.3286 35.2780 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7168 17.0506 36.6003 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.1939 16.0418 37.5535 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3694 14.2559 40.2097 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4939 11.2560 44.0078 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 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0 0 0 + 3.2139 14.6721 41.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1261 15.2078 39.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0673 14.4656 38.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7487 15.3649 37.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3504 15.1565 36.6141 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2635 16.3077 35.7767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6173 17.5716 36.1679 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8688 17.8237 37.4252 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8675 16.6353 38.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8831 16.5349 39.6359 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7425 15.3228 42.3788 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0519 14.7237 43.5475 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 8 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 12 25 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 24 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 22 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 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3.6556 19.5431 35.8971 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7825 18.8545 35.2962 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4799 17.5006 35.7177 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9400 17.2436 37.0211 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.4480 16.3621 38.0022 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1873 15.1634 40.7846 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3756 14.6949 42.0924 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9101 12.3537 46.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4930 13.7875 47.1223 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 24 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 23 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 11 1 0 0 0 0 + 12 22 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 20 19 1 1 0 0 0 + 20 15 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 13 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 2 1 0 0 0 0 + 24 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 4.4526 12.4495 47.5275 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7803 11.4864 46.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4680 10.4572 46.6686 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9543 9.9817 45.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4945 10.8028 44.4767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7547 11.7426 45.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1176 12.8316 44.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3635 13.4089 44.9962 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4071 12.8360 42.9760 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7567 13.6256 42.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7336 14.3830 41.1256 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2764 14.4431 40.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9958 15.2412 38.9318 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3794 15.2647 37.9956 N 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0082 16.3100 37.1623 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6709 16.3079 35.6216 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3368 17.3250 34.9723 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5931 18.3532 35.6157 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6105 17.8363 36.7243 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5760 16.3421 37.2379 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0953 15.4196 38.0970 N 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0992 13.1829 40.3258 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9309 13.1370 41.9617 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 2 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 13 1 0 0 0 0 + 23 10 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 11 12 0 0 1 0 0 0 0 0999 V2000 + 3.8567 14.1823 47.3116 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7798 14.0588 45.8465 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8645 12.8517 45.1276 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0458 13.1821 43.8517 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.2759 12.4485 42.6808 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.7780 11.2705 42.5849 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1650 10.9773 41.3228 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4134 11.9566 40.5926 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6237 12.7002 41.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6762 14.5900 43.8201 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9630 15.0667 45.1958 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 6 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 5 1 0 0 0 0 + 10 4 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 12 13 0 0 0 0 0 0 0 0999 V2000 + 4.2028 12.7277 46.8844 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2741 12.4035 45.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0651 11.2674 45.1592 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0233 11.1427 43.4977 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1521 12.7321 43.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9104 13.2741 42.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3533 12.6069 40.8857 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9524 13.0087 39.6905 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3121 14.2449 39.6403 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8504 14.8090 40.7791 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1776 14.3474 42.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8187 13.1453 44.4664 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 12 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 6 1 0 0 0 0 + 12 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 43 48 0 0 1 0 0 0 0 0999 V2000 + 4.7278 18.4984 41.0853 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2344 17.5947 40.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2083 16.4284 41.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5064 16.2340 42.2641 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3012 14.8518 42.7542 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7881 13.7741 42.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2949 12.4542 42.6125 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.7165 11.5354 41.9348 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4192 10.5633 42.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0290 9.5494 41.6611 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.5676 9.5131 40.2120 C 0 0 0 0 0 2 0 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4217 13.4388 42.8261 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2787 14.4800 43.2924 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 20 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 11 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 24 1 0 0 0 0 + 29 28 1 0 0 0 0 + 31 30 1 6 0 0 0 + 31 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 27 0 0 1 0 0 0 0 0999 V2000 + 6.1851 11.3753 44.4568 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3352 11.7600 43.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9879 11.8754 44.7302 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0864 12.5965 44.3345 C 0 0 0 0 0 1 0 0 0 0 0 0 + 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0 0 2 0 0 4 0 0 0 0 0 0 + 2.2162 15.4100 37.8311 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6273 15.5770 36.2729 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6008 14.8774 34.3962 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0078 14.3380 34.4214 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7530 14.5141 35.5099 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9856 11.9209 42.1064 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8806 12.2555 42.8381 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 8 1 6 0 0 0 + 6 5 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 10 9 3 0 0 0 0 + 12 20 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 20 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 20 25 1 0 0 0 0 + 22 11 3 0 0 0 0 + 24 12 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 21 1 0 0 0 0 + 26 24 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 2.5520 18.3090 35.4287 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1583 18.5085 36.8062 C 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3.8628 11.0020 40.4058 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0207 10.7088 41.4759 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5079 11.2365 42.6676 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8427 10.5944 43.6620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8862 11.5895 44.8365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6105 12.6350 44.3468 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3725 13.8257 45.0086 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4660 12.5151 43.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1975 13.3471 42.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4439 16.3763 37.7413 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2368 17.4534 37.7127 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 21 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 20 1 1 0 0 0 + 14 15 1 1 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 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33.9081 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.0511 11.1971 33.6095 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.8648 11.8520 34.5823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0205 12.3519 36.5997 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5039 12.2888 37.8813 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5081 11.3544 38.4019 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6028 11.5690 38.7562 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0957 11.4259 40.1107 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9452 11.7190 41.2346 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.1120 11.5289 42.6976 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.6457 10.8453 42.1419 N 0 0 0 0 0 4 0 0 0 0 0 0 + 7.7769 11.3346 42.7396 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2787 10.4340 40.7616 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.1718 9.4815 40.4453 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8659 13.5101 42.6039 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9217 13.8198 43.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4891 13.1549 45.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7166 12.9112 45.4528 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 27 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 21 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 20 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 26 23 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 4.5328 12.1561 47.5673 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4631 12.3398 46.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0523 11.4035 45.1588 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8896 11.6939 43.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3612 10.9133 42.8351 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2855 12.8442 43.4749 N 0 0 0 0 0 0 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44.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8041 13.3324 45.7804 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 4 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 22 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 11 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 32 0 0 1 0 0 0 0 0999 V2000 + -0.3846 15.5133 34.7129 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.5966 15.7006 35.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6591 16.7447 35.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6020 17.5682 34.2261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3364 18.8365 34.2743 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0093 19.1830 35.4178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1465 18.1758 36.3648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5952 16.9202 36.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6832 15.9567 37.3316 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.7218 14.9897 37.8441 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2601 14.4202 38.8485 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4956 13.7316 39.9372 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7499 14.6678 38.6568 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5608 13.4969 39.2338 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8503 13.1865 40.0924 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4716 13.0086 41.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8118 13.6665 42.1780 N 0 0 0 0 0 4 0 0 0 0 0 0 + 4.1436 13.3166 43.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0089 13.5835 44.3941 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9905 12.9610 45.2950 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.1183 12.3956 45.3455 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5863 12.5376 46.1588 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3722 12.1936 45.2233 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4323 12.8300 45.7700 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6858 12.3389 43.5934 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7314 12.1103 42.3163 N 0 0 0 0 0 2 0 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3.5175 13.9386 46.3881 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9224 13.2920 44.0754 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2016 14.3154 43.5753 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3164 14.1104 42.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6873 14.9964 41.2870 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9304 14.3203 40.2433 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5085 14.5058 38.9005 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0626 15.4488 38.1091 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8637 15.4472 37.0031 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7050 16.3493 35.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0055 15.9630 34.5811 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8288 17.0144 33.6544 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7646 18.5244 34.0144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6228 18.7624 35.1801 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5075 17.5586 35.9498 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5043 14.2333 37.0567 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4502 13.7485 38.3569 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1185 12.6699 38.9106 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0866 13.0380 41.9101 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3752 12.5072 43.0789 C 0 0 0 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37.2883 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0437 17.6524 36.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2759 17.7531 35.2100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4792 18.7968 34.2741 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4644 19.7563 34.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8148 20.5324 33.4498 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0655 19.8204 35.7537 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7777 18.6779 36.6615 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8259 16.1150 37.9759 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0662 12.7987 41.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2956 12.0214 40.3329 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9338 10.7819 40.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1394 9.8795 39.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5471 10.0447 38.2267 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8233 9.3016 38.8819 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2489 10.3625 41.8089 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8845 11.1613 42.8788 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2964 12.4353 42.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0165 13.2489 43.7992 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1481 12.9963 45.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 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42.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4740 10.8606 43.9073 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1729 11.8466 44.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8542 12.4811 45.5670 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6990 13.4037 46.0681 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8123 13.4292 45.4286 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9857 13.2864 44.4077 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3099 12.3772 43.8060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 18 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 6 0 0 0 + 7 8 1 1 0 0 0 + 7 6 1 0 0 0 0 + 7 12 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 6 1 0 0 0 0 + 14 4 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 26 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 24 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 21 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 1 0 0 0 0 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36.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8196 10.1938 37.7969 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2641 11.5278 36.9778 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0246 12.7715 37.5869 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8045 13.7819 36.7390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7593 14.8838 37.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7943 16.2351 36.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2060 17.3138 37.5996 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1874 18.5313 36.9709 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7154 18.5948 35.5794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3954 17.5401 35.0148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4191 16.3931 35.6624 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9341 14.5169 38.8573 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2093 13.1698 38.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7390 12.2336 39.8424 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8434 12.5986 41.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2485 13.5347 41.5653 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5643 11.5524 41.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9613 10.3445 41.3668 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7231 9.4763 42.1170 C 0 0 0 0 0 0 0 0 0 0 0 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41.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5999 13.9016 41.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1067 14.6400 41.9354 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4576 14.0176 39.8405 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9997 15.0376 39.1089 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4807 15.3261 38.0337 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6256 16.3300 37.3650 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5653 17.1798 36.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3011 16.9032 35.3482 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1444 18.0808 34.2471 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5554 19.2248 34.0838 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8010 19.4976 34.9393 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8495 18.5044 35.9814 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7290 16.2494 37.9522 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1620 15.5204 39.0937 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4347 15.2988 39.9532 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5186 11.8500 40.6376 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 13 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 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34 1 0 0 0 0 + 36 35 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 34 0 0 0 0 0 0 0 0999 V2000 + 1.6571 12.7959 37.0835 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.9493 14.0818 37.6517 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9185 15.0734 36.8212 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6882 16.1028 37.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9641 17.2648 36.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6253 18.3298 37.4429 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9338 19.4010 36.6697 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3849 19.5815 35.3445 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6746 18.6367 34.7794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5292 17.4392 35.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0680 15.7268 38.7485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6599 14.4153 38.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1002 13.2862 39.5492 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5370 13.5461 40.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6342 14.6235 41.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0269 12.2779 41.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2512 11.1194 40.6734 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8925 10.0529 41.4010 C 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3139 15.0863 46.8109 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3015 14.8131 45.5144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 20 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 6 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 4 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 18 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 16 1 0 0 0 0 + 20 28 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 26 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 2 0 0 0 0 + 29 30 1 0 0 0 0 + 30 35 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 2 0 0 0 0 + 32 33 1 0 0 0 0 + 34 33 2 0 0 0 0 + 35 34 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 36 0 0 1 0 0 0 0 0999 V2000 + 7.1456 14.2766 38.3621 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.6467 14.7915 38.1105 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8971 15.4068 38.3404 C 0 0 0 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44.3625 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9389 15.0833 45.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4433 14.0242 46.6936 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0580 13.3251 46.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1773 13.3205 44.6415 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 6 0 0 0 + 2 1 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 2 1 0 0 0 0 + 4 1 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 14 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 1 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 1 0 0 0 + 12 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 8 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 5 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 27 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 25 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 22 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 2 0 0 0 0 + 29 34 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 2 0 0 0 0 + 33 32 1 0 0 0 0 + 34 33 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 37 42 0 0 1 0 0 0 0 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38.4869 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9837 9.9516 38.5445 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7295 14.5095 41.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6122 15.8028 41.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2434 16.7213 42.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3383 18.2049 42.1023 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3153 18.7730 40.8574 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1211 19.3886 41.8397 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9359 16.4074 43.5738 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2702 15.1788 43.9379 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7966 14.0754 43.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1059 12.8823 43.5618 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0643 12.4789 44.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7424 11.6592 45.3013 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7567 11.3641 46.5285 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8775 11.9738 47.5475 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3947 12.9180 47.3962 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4853 13.1861 46.1592 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 22 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 5 1 6 0 0 0 + 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8132 16.1585 42.6106 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1999 11.5070 40.5662 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4075 10.7893 39.7103 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3180 9.4517 40.3860 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4162 8.4621 40.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7108 7.6361 40.8519 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5270 8.3921 39.8866 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3271 8.7756 41.2686 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3274 9.7777 42.0889 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0906 10.9689 41.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4186 11.6917 42.7375 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1408 11.1591 44.0411 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.4555 10.3213 44.6753 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.9568 10.3849 45.6765 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2320 11.6466 46.3858 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6883 12.3827 46.0953 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0735 11.7321 44.9652 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 21 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 1 0 0 0 + 4 14 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 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35.3356 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1063 17.2191 34.6203 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4078 18.2869 35.2412 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9279 18.2160 36.5422 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8509 16.9963 37.2531 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2477 13.5295 36.7198 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7800 12.5477 37.5629 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0984 11.1814 37.0973 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0114 10.2344 37.3207 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.7142 10.6328 36.5140 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.6219 11.0913 37.3888 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.8355 9.9723 38.0072 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.2366 9.5659 38.7432 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0295 9.9441 38.5499 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5278 11.8377 41.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9558 10.6980 41.2071 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8394 9.8355 41.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4666 8.8489 41.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1380 8.3979 39.7038 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.3363 8.3292 40.7271 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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45.3329 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 14 1 0 0 0 0 + 8 13 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 6 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 19 27 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 25 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 34 2 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 2 0 0 0 0 + 31 32 1 0 0 0 0 + 33 32 2 0 0 0 0 + 34 33 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 3.2486 17.7373 40.3319 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2091 17.4908 40.8868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1059 16.2756 41.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9217 15.8709 42.6272 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4051 14.6048 43.0803 C 0 0 0 0 0 3 0 0 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36.6847 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9447 12.9661 35.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5328 13.3307 34.1901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8848 12.6777 33.0466 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8039 11.6311 33.0405 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3420 11.3097 34.1209 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8821 11.8595 35.3408 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7896 14.4630 36.8226 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8209 14.8464 38.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7823 16.2706 38.5515 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4072 15.0797 42.6252 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 29 2 0 0 0 0 + 13 5 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 1 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 1 0 0 0 + 19 26 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 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41.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0792 10.7137 40.9473 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5322 9.3838 41.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2493 8.3173 40.2957 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5569 7.2092 40.6184 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8505 8.0238 39.8658 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2063 9.2195 42.4138 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3198 10.2583 43.3600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7526 11.4640 43.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8860 12.4597 44.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2386 13.4370 44.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0382 13.7247 44.1893 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2763 14.8546 44.7205 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6948 15.2797 45.4815 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7377 15.0426 45.9797 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5940 14.3183 45.3212 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 16 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 15 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 13 2 0 0 0 0 + 11 10 1 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17.5703 33.4905 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3504 16.9205 34.6813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0521 17.4929 38.1951 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1365 16.5648 39.2347 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8837 12.8066 41.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8874 11.8172 40.2797 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4682 10.5700 40.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2907 9.4824 39.6130 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4226 8.3403 39.7965 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6109 9.0189 38.7191 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8664 10.2899 41.8742 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6245 11.2612 42.8420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1476 12.5697 42.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8297 13.5030 43.5364 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9558 13.4601 44.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5754 12.4978 45.5833 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9149 12.4559 46.8674 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3654 13.5198 47.5397 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6629 14.4628 47.0589 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4546 14.4150 45.7641 C 0 0 0 0 0 3 0 0 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47.5648 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7487 13.2101 48.2540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2328 14.4348 47.7965 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9445 14.3402 46.5014 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 15 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 14 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 6 13 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 21 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 30 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 33 0 0 0 0 0 0 0 0999 V2000 + 3.5865 14.4421 41.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5870 13.5358 40.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2790 13.5239 39.0625 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1845 15.0003 38.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0906 15.7048 37.8891 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3756 17.4237 37.8975 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8888 17.0243 37.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5519 17.5400 36.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6942 18.7988 35.6376 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4878 19.2684 34.3930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9504 18.3867 33.5655 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6676 17.2446 33.9641 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8729 16.6673 35.3235 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4558 15.9430 38.5883 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9651 12.1128 40.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1297 11.0938 40.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6349 9.8350 40.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7129 8.7653 39.6697 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1356 7.8832 39.1832 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1611 8.6252 38.4222 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9396 9.6736 41.8486 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6666 10.6825 42.6831 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1927 11.9896 42.2658 C 0 0 0 0 0 0 0 0 0 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0999 V2000 + 3.1450 14.6368 41.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4822 13.8252 40.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1621 13.9995 39.1417 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8735 15.2752 38.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8327 16.3558 38.9126 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8416 17.2703 37.8045 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5503 16.7318 36.6995 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3727 17.4206 35.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5887 18.8147 35.3320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3966 19.4823 34.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0134 18.8493 33.1666 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9742 17.3879 33.1567 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1581 16.6758 34.2896 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3868 15.0216 36.8275 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0349 12.5023 40.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1775 11.6003 39.6863 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7848 10.3840 39.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0177 9.4663 38.8916 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7811 8.8420 38.2578 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6942 9.5821 37.5531 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1178 10.0119 41.2026 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8681 10.8733 42.2151 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3103 12.1580 42.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9649 12.9869 43.0896 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1498 12.8528 44.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5787 13.7698 45.3474 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6722 13.7636 46.6711 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3879 12.7680 47.1589 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9134 11.7496 46.4089 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7427 11.8403 45.1347 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 15 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 6 0 0 0 + 7 14 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 8 2 0 0 0 0 + 14 4 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 21 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0353 19.2433 34.1093 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1953 19.7195 35.0723 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2338 19.1427 36.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2626 17.7157 38.7050 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1924 16.9569 39.7427 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8044 13.0286 41.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7019 12.1068 40.7316 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2381 10.8208 40.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2255 9.8294 39.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1595 9.9364 38.8623 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1807 8.9297 39.4804 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6529 10.4492 42.2013 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5072 11.3503 43.2434 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0948 12.6853 43.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9985 13.5809 44.0716 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0895 13.4142 45.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7752 14.4873 46.3515 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9599 14.5071 47.6631 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4822 13.2750 48.1050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6662 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39.6183 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9895 12.1826 39.2796 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8034 12.4935 37.9928 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8677 13.5535 38.0395 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.4093 14.1462 36.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3209 14.9615 36.8600 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9164 15.4768 35.6051 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7079 15.1181 34.3584 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3869 14.1310 34.3629 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9082 13.7191 35.5707 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7874 13.9141 39.2693 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5035 13.1179 40.0946 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7110 13.2447 41.4122 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9397 12.3051 42.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9164 11.0925 42.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1313 12.8824 43.7054 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8224 14.2065 43.8581 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8727 14.6242 45.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5829 15.9765 45.3392 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8994 16.5597 46.3956 C 0 0 0 0 0 2 0 0 0 0 0 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14.7625 41.9584 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6463 13.8661 41.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3094 14.0098 39.9686 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1532 15.2759 39.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8310 15.4637 37.9907 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0533 16.8493 37.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9900 17.6432 36.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2989 19.0249 36.5194 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3404 19.7599 35.3416 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9719 19.2057 34.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1959 20.0349 33.2249 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5191 17.7930 34.1851 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6524 17.0140 35.3645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1867 17.3507 38.9377 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3170 16.3872 39.8937 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1027 12.5095 41.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1182 11.5607 40.5961 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8454 10.3423 40.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8838 9.3193 39.8113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1664 9.2920 38.6010 C 0 0 0 0 0 2 0 0 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13.9952 46.0120 C 0 0 0 0 0 15 0 0 0 0 0 0 + 6.1483 13.9940 47.3950 C 0 0 0 0 0 15 0 0 0 0 0 0 + 5.0969 12.3101 45.6946 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.7935 12.1438 44.5298 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.4611 12.2617 44.8868 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6521 11.3070 43.5808 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4774 11.5775 42.9913 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.4145 11.1227 43.7042 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3119 12.0373 44.6090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8739 12.4074 44.4548 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3868 13.2088 45.6889 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6508 12.6428 46.8005 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9988 13.1511 46.9078 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2301 12.7651 45.8904 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9783 12.3574 41.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9230 13.2436 41.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9639 13.2414 42.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6679 13.4888 40.5166 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9394 14.4219 39.6685 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9783 15.5747 39.4837 C 0 0 0 0 0 2 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38.1726 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4959 18.9400 37.8253 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0247 19.6288 36.3235 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8962 19.1104 35.5984 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8315 17.7942 36.0597 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3371 17.1972 37.2703 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5057 15.9302 39.7038 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1983 11.6383 40.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7605 10.9092 39.7086 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0649 9.4296 39.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6894 8.6951 38.2970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8437 9.0873 37.3781 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3953 8.0316 37.6375 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7390 8.9283 40.4788 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1599 9.6613 41.4593 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9026 11.0717 41.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3980 11.7042 42.5767 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0070 12.4416 43.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8242 12.9060 44.4021 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5057 13.6615 45.3152 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1930 13.9861 45.4319 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5099 13.8485 44.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0950 12.8732 43.6977 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 7 14 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 1 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 8 1 0 0 0 0 + 14 4 1 0 0 0 0 + 15 2 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 21 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 30 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 34 0 0 0 0 0 0 0 0999 V2000 + 3.5980 14.6486 40.9433 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5895 13.5773 40.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0936 13.3438 39.2153 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5707 14.5138 38.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9649 14.3582 37.2609 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8773 15.4255 36.5209 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7018 16.3499 37.2465 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9533 17.4729 36.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7540 18.4004 37.6685 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2082 19.5006 36.9890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5644 19.7194 35.5096 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6811 18.9893 34.8823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4375 17.9450 35.4273 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9463 15.8482 38.5391 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0670 12.2900 41.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3144 11.1429 40.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0760 10.0930 40.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1962 8.8679 40.2598 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0822 8.1802 39.8063 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9376 8.6683 38.8840 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3045 10.0390 42.2831 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8446 11.0893 43.0137 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2736 12.2612 42.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9979 13.3752 43.2719 N 0 0 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15.4173 42.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6246 14.3963 41.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2950 14.4284 40.3911 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2382 15.4762 39.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6693 15.5138 38.2906 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9587 16.8221 37.8157 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9217 17.5226 36.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3516 16.8472 35.8113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1443 17.6429 34.5720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8552 19.2540 34.5795 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1863 19.4535 35.3655 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2623 18.8063 36.4763 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4197 17.3263 38.9378 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5375 16.7624 39.8654 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9853 13.2063 42.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0568 12.2051 41.3577 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6493 10.9796 41.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5840 9.7273 41.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4680 8.7389 40.9054 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3749 9.6108 40.1073 C 0 0 0 0 0 1 0 0 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0 0 0 0 2 0 0 0 0 0 0 + 4.7289 8.5901 36.7622 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5972 9.3339 36.5172 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.5239 9.3764 37.5990 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9286 9.3715 41.1950 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9042 11.3518 43.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3972 11.8629 41.8719 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6772 12.9926 41.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2828 13.5567 40.5983 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5220 12.7391 39.4643 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 20 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 10 1 0 0 0 0 + 22 9 1 0 0 0 0 + 22 5 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 3 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 1.5490 9.2211 37.8882 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3544 9.4246 38.8754 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6452 8.7299 38.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7750 7.8210 38.0202 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6438 6.7533 38.4160 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8252 7.5427 38.8120 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8940 8.6576 39.5444 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0003 9.2945 40.3512 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.6735 10.2181 41.5354 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3457 9.8540 42.5308 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9257 10.5297 43.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4097 10.2243 44.7888 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8043 10.8448 45.9162 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9485 11.8802 45.8572 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5293 12.2351 44.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7928 13.3924 44.4699 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5077 13.8854 43.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9650 15.1517 43.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7381 15.7549 44.3306 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7605 13.1313 42.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3595 13.6231 40.8677 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3840 12.4722 39.8522 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4787 12.0282 42.2493 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9351 11.5762 43.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3627 8.9435 42.8888 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1464 9.1775 41.2684 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.0147 8.5611 40.5993 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7536 9.1145 39.6051 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 28 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 23 2 0 0 0 0 + 20 17 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 11 2 0 0 0 0 + 24 15 1 0 0 0 0 + 26 27 1 6 0 0 0 + 26 9 1 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 2.5958 15.1368 44.5786 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7284 14.6978 43.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5855 13.6424 43.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2519 13.1525 44.2495 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0919 12.1286 44.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7266 11.6556 45.3108 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7512 10.8784 45.0450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0141 10.2054 43.8939 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2495 10.6157 42.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5259 10.0588 41.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4909 10.4270 40.4142 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8557 9.9554 39.1451 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1924 9.2259 39.3485 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1157 8.5009 40.2872 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.2893 7.2154 39.9294 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.2597 6.2773 39.4888 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6978 5.1086 39.1135 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6760 4.7382 39.9961 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.5820 3.1562 39.5939 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8350 5.7420 40.8215 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0002 6.9498 40.5589 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8751 9.3243 41.6050 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2591 11.5330 42.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5650 11.9801 41.8178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8428 13.0828 41.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2590 13.6115 40.7979 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4260 12.8377 39.6262 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 22 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 22 1 1 0 0 0 + 15 16 1 1 0 0 0 + 15 14 1 0 0 0 0 + 15 21 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 23 5 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 3 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 7.5487 5.6584 36.6264 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3265 5.0356 36.6029 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3871 5.9426 36.9237 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1563 5.4062 36.6980 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1138 6.4153 36.8838 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4369 7.5727 37.4660 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6452 8.1174 37.6157 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.4696 9.4558 38.1789 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.8676 9.8276 39.4131 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1465 10.7194 40.2763 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5792 10.8078 41.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4118 9.8919 41.8591 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9239 10.0687 43.1320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4718 10.8704 44.1453 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6482 11.8047 43.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2439 12.8295 44.5961 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6610 13.9678 44.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3307 14.9750 45.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5928 14.5484 46.4541 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4414 14.1366 42.7617 C 0 0 0 0 0 0 0 0 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31 0 0 1 0 0 0 0 0999 V2000 + 7.1679 6.5533 36.9740 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.9486 8.0054 36.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2310 8.7648 37.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3602 9.6677 37.0902 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0965 9.9541 38.2926 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2348 9.9995 39.4234 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7352 9.2497 39.5859 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.5177 9.3505 40.7455 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.4639 9.7656 41.9886 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2948 9.6683 42.8565 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6989 10.3426 43.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9112 10.0122 45.1106 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2689 10.7544 46.0957 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5575 11.7999 45.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3688 12.1691 44.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6578 13.3249 44.3892 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4132 13.7831 43.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7435 14.9646 42.8098 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3083 15.5914 43.9284 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8553 13.0168 42.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4914 13.4204 40.7436 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8038 12.6985 39.8588 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5841 11.9491 42.3547 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8608 11.4852 43.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3407 8.8398 43.3888 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.3426 8.5891 42.2180 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4179 8.4796 41.2297 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8370 8.7046 38.4578 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 28 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 28 1 6 0 0 0 + 7 8 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 9 1 1 0 0 0 + 9 10 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 23 2 0 0 0 0 + 20 17 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 11 2 0 0 0 0 + 24 15 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 2.8537 15.1953 44.9545 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0011 14.7705 43.5295 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5753 13.5719 43.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0130 12.9483 44.6024 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8102 11.8470 44.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3591 11.3225 45.6964 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3511 10.4135 45.4801 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8971 10.0126 44.2851 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1882 10.3943 43.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6486 9.9362 42.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9248 9.3193 42.0717 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1862 8.5166 40.7992 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9570 8.8456 39.6390 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8330 9.8629 39.4884 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.6244 8.9221 39.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3223 8.4421 37.9152 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1779 7.6377 37.6764 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3310 7.6902 38.4489 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5365 8.1753 39.2256 C 0 0 0 0 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2.6611 15.5206 43.6222 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2471 14.2765 43.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8021 13.4844 44.3837 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4880 12.2906 44.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0998 11.6426 45.1198 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8791 10.5701 44.7018 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9698 10.0439 43.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2916 10.7330 42.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5005 10.2987 41.1713 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6869 10.4748 40.7205 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8362 10.8464 39.2732 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4176 9.7380 38.9398 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6227 8.7156 39.6389 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5583 8.0385 38.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9647 6.7669 38.4259 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0440 5.9954 37.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4553 4.7689 37.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8155 4.5307 37.5686 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8434 6.5650 37.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8595 5.8681 37.0832 O 0 0 0 0 0 0 0 0 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39.1283 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5247 9.1172 38.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2896 9.7361 38.1669 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2822 9.7391 37.3351 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4447 8.9641 36.4348 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7213 8.5766 36.0622 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7188 8.6728 36.7924 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.2345 7.7389 36.8235 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9089 9.9222 40.1815 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6264 11.9468 42.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8927 12.8963 42.1475 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4428 14.0699 42.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8771 15.1300 42.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1863 14.9251 40.6009 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 13 1 0 0 0 0 + 14 22 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6939 19.1462 34.7669 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8224 18.9068 36.4100 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4989 14.7907 37.1132 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4480 14.1394 38.3528 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1396 13.0088 38.7846 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1069 13.0848 41.8302 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4244 12.4517 42.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 20 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 19 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 12 1 0 0 0 0 + 23 9 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 + 24 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 31 0 0 1 0 0 0 0 0999 V2000 + 5.5029 13.1453 37.9144 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0274 13.4949 37.8873 N 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45.0883 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6046 12.2191 43.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0266 13.2703 42.6106 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9214 12.7688 41.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8446 11.3613 41.5721 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6454 13.4313 40.6010 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4870 14.5543 40.5698 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0003 14.8953 38.9979 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6759 15.4725 37.8575 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6281 16.1065 36.8843 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0833 16.7835 38.1109 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4837 14.3415 38.7162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4131 13.1358 39.0904 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4682 12.6591 39.4141 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7588 11.3383 39.2837 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2110 10.8557 38.9081 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6651 10.7897 37.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4424 10.4275 37.1725 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0689 8.4181 37.8765 C 0 0 0 0 0 15 0 0 0 0 0 0 + 5.6308 9.9268 38.3056 N 0 0 0 0 0 1 0 0 0 0 0 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43.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7421 12.2578 42.7245 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0391 13.4236 42.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6470 13.9070 43.8558 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7679 13.9903 41.4324 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6703 13.1199 40.3908 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2166 13.5110 39.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0206 12.7133 38.0073 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7614 12.2406 37.1452 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1071 11.3320 38.0894 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9080 14.9071 39.0795 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1077 15.8020 40.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4294 15.3025 41.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2502 16.1209 42.4119 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1080 17.5576 42.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0169 18.4447 41.3401 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6007 19.7203 41.3674 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5057 20.1915 42.4217 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3150 19.3812 43.6278 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6399 18.2026 43.5175 C 0 0 0 0 0 3 0 0 0 0 0 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9.5580 33.3402 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.8544 9.4922 34.6649 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8613 8.4243 35.1628 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.9501 10.4908 35.9003 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.1428 11.6223 36.1663 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3218 10.7653 35.8917 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2505 10.6173 35.0478 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5478 11.1017 35.6076 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1658 11.1452 34.6298 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.3065 11.3094 33.4697 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1894 11.2922 32.8037 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8010 11.4745 32.9172 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8665 12.1667 34.4934 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1621 10.9426 36.9680 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5366 11.2575 37.0906 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1102 12.2631 37.9382 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5103 12.6032 39.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0168 11.9330 40.0786 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9325 13.9164 39.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3570 14.7339 38.8815 N 0 0 0 0 0 0 0 0 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9.8454 40.0755 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.1159 9.6392 38.8132 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0560 10.3137 38.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9291 10.8413 39.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4182 10.4369 37.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8800 10.1164 36.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1619 10.2733 35.3028 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6490 9.9323 33.8784 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4485 10.0054 32.8311 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3394 10.0191 31.4205 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3031 9.6353 31.6819 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9652 10.8260 35.6858 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1255 10.9088 37.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2774 11.5351 38.0432 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6084 12.0998 39.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9310 11.3811 39.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2093 13.4944 39.6337 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3730 14.0944 38.6997 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3258 15.4235 38.7049 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3607 15.7440 37.4171 C 0 0 0 0 0 1 0 0 0 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39.1880 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7134 13.1673 40.0325 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2116 14.6280 40.4245 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.1508 15.3046 39.2468 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.5448 16.2839 40.0753 N 0 0 0 0 0 1 0 0 0 0 0 0 + 1.0229 16.8140 42.3673 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7717 15.6563 41.9194 N 0 0 0 0 0 4 0 0 0 0 0 0 + 2.2953 14.3030 41.4358 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3950 10.3923 44.5229 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4852 10.3595 45.8948 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.8414 9.5849 45.5418 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 30 1 0 0 0 0 + 2 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 7 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 6 0 0 0 + 16 20 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 14 1 0 0 0 0 + 22 23 1 6 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 6 0 0 0 + 24 29 1 0 0 0 0 + 25 26 1 0 0 0 0 + 28 27 3 0 0 0 0 + 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9690 14.5842 39.6853 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3893 14.0630 40.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8906 12.8162 40.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7074 14.8307 41.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4723 16.1421 41.7645 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6528 16.6701 42.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4714 17.9377 43.4096 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9026 19.0492 41.9056 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8761 19.2880 42.9015 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7561 16.0896 44.1611 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9749 14.7885 44.2395 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0032 14.0881 43.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4609 12.7047 43.0723 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6448 11.8942 44.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1801 12.2093 45.3580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2940 11.6539 46.4841 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6034 10.9539 46.4818 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2848 10.2417 45.2325 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3325 10.8267 44.1342 C 0 0 0 0 0 3 0 0 0 0 0 0 + 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29 30 2 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 36 0 0 1 0 0 0 0 0999 V2000 + 3.5235 15.5445 36.1272 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1735 16.9346 38.5938 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0506 16.6380 39.7350 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0978 15.3821 39.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2004 14.1460 39.7954 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4631 13.9837 41.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4230 14.9041 41.9625 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9003 12.6131 41.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8521 11.7358 40.4751 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3714 10.4753 40.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1376 9.4027 39.6875 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2189 9.5549 38.5848 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2064 8.6145 39.4364 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8005 10.0669 41.8983 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6407 10.9144 42.9337 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1917 12.2353 42.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0048 13.0089 43.8544 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2061 12.7895 45.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6555 11.8012 45.8312 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8429 11.6888 47.1287 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6359 12.7667 47.8825 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1976 13.8960 47.4164 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8821 13.8643 46.1186 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8260 15.6426 37.7499 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9435 14.7120 37.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9814 13.9844 37.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8686 15.7261 35.8404 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3409 17.1323 35.3723 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0609 17.9294 34.4294 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4573 17.1314 34.1770 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.1826 15.0767 35.1610 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6576 16.7696 37.5122 N 0 0 2 0 0 0 0 0 0 0 0 0 + 1 27 1 6 0 0 0 + 1 32 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 14 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 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9.2828 38.3129 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1691 10.8998 39.0805 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 3 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 10 12 1 0 0 0 0 + 12 16 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 2 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 19 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 17 2 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 2 0 0 0 0 + 31 32 1 0 0 0 0 + 32 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 24 0 0 1 0 0 0 0 0999 V2000 + 7.0302 13.2846 44.4024 C 0 0 0 0 0 15 0 0 0 0 0 0 + 6.8491 11.7736 43.7362 N 0 0 0 0 0 1 0 0 0 0 0 0 + 7.3005 10.8593 41.7530 C 0 0 0 0 0 15 0 0 0 0 0 0 + 5.5739 11.6689 44.6683 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9673 11.1896 44.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9820 11.1577 44.9569 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.0777 11.0713 46.1187 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6794 9.8033 46.7047 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4942 9.0218 45.7665 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2807 9.0782 44.3282 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3431 10.1798 43.9979 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3819 11.2043 43.2010 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8997 12.4347 42.3297 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0486 12.6377 42.2249 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5201 13.3840 42.0479 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1331 14.1240 43.2111 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5474 14.4494 44.2351 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5207 15.8712 44.1514 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8139 16.0378 44.7739 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7142 16.4395 44.5622 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.1327 14.1157 42.5195 C 0 0 0 0 0 15 0 0 0 0 0 0 + 6.4930 12.6832 40.9871 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3132 13.0948 40.7416 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7436 11.9664 40.2509 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3906 11.2162 39.3153 C 0 0 0 0 0 0 0 0 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36.6718 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4596 11.3951 35.7343 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2686 10.2280 35.5165 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8691 9.6161 36.6056 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0098 9.9851 37.7700 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 4 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 12 1 1 0 0 0 + 16 17 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 1 0 0 0 + 22 14 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 33 0 0 1 0 0 0 0 0999 V2000 + 1.1751 15.8427 42.6656 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1620 15.3575 41.8514 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4074 14.2676 41.4240 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6141 13.5975 40.5288 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7494 14.7503 42.1488 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.6734 15.5886 42.9932 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3149 16.2967 42.5363 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0179 17.4884 42.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0213 17.8163 43.4711 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1328 19.4122 42.9530 C 0 0 0 0 0 15 0 0 0 0 0 0 + 6.4680 18.2972 44.6041 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.5019 18.6021 44.8115 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8872 18.6343 42.2143 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1958 15.6940 40.9941 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5522 14.5068 41.3284 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.8908 12.8425 41.4751 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6884 12.0675 40.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4711 12.7321 39.7536 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9284 10.6514 40.9141 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.0996 10.0100 42.1258 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0036 8.3386 42.0730 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.8546 7.6106 42.9546 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8671 6.7134 43.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3889 6.3767 43.8228 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.6862 8.0294 41.8401 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9831 8.3367 40.5328 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0568 9.9061 40.1390 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2090 10.2529 39.0382 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7487 9.5058 37.9003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8404 10.1560 37.3567 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8041 9.7404 36.6381 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6356 8.3717 36.4890 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7198 7.8312 36.7952 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8044 8.6234 37.3598 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 6 0 0 0 + 3 2 1 0 0 0 0 + 5 3 1 6 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 12 1 0 0 0 0 + 13 8 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 7 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 5 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 27 1 6 0 0 0 + 19 20 1 0 0 0 0 + 21 25 1 1 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 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44.4658 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9171 15.4318 45.0207 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4307 15.3107 45.4452 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5752 16.7109 42.1394 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 31 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 24 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 6 1 0 0 0 0 + 10 11 1 1 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 10 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 8 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 18 2 0 0 0 0 + 24 31 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 27 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 38 0 0 0 0 0 0 0 0999 V2000 + 3.5788 18.6385 39.2629 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1197 17.2170 39.2326 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2132 16.3405 40.2185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1314 15.1018 39.6482 C 0 0 0 0 0 0 0 0 0 0 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40.4835 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8902 14.5226 40.6712 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.7944 13.5875 42.0186 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4506 14.2493 43.7533 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9990 13.3568 44.6898 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5230 13.8791 46.1303 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8296 14.9132 46.0626 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6030 15.4335 44.8141 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9278 15.0877 43.8703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8156 9.9675 40.3487 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2625 9.8486 39.5973 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2936 10.1981 39.7716 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2871 9.1263 38.5972 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1520 8.7048 37.9982 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7523 7.7604 37.3310 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0229 8.0435 38.0852 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7999 8.9786 38.9027 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.8448 10.1757 40.3951 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2 32 1 0 0 0 0 + 4 24 1 6 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 6 1 1 0 0 0 + 8 16 1 0 0 0 0 + 9 8 1 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1 0 0 3 0 0 0 0 0 0 + 2.6514 16.7778 35.7862 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6570 17.9783 35.3460 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5892 18.0778 35.2913 C 0 0 0 0 0 15 0 0 0 0 0 0 + 4.6938 15.6805 37.9430 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0247 13.9261 39.2134 C 0 0 0 0 0 15 0 0 0 0 0 0 + 4.1508 12.2897 39.4934 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0047 12.3058 40.3162 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1167 11.3168 40.9601 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9911 11.5438 42.0820 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8850 10.0789 42.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1716 8.9296 43.7075 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2315 9.1690 43.3568 N 0 0 0 0 0 4 0 0 0 0 0 0 + 4.0423 10.2862 42.2569 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4911 16.0833 40.7884 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1234 15.0153 42.8357 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2023 14.4367 41.9874 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3221 15.0055 43.7992 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9166 13.6509 44.2740 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7487 12.9311 44.0430 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2125 11.7528 44.4371 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6585 11.2815 44.3563 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1131 13.0329 44.2293 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7609 15.9391 41.2990 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3 24 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 6 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 1 0 0 0 + 10 9 1 0 0 0 0 + 10 14 1 0 0 0 0 + 12 11 2 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 1 0 0 0 0 + 22 21 3 0 0 0 0 + 23 20 1 0 0 0 0 + 24 33 1 0 0 0 0 + 25 27 2 0 0 0 0 + 26 25 1 0 0 0 0 + 29 32 1 0 0 0 0 + 31 30 2 0 0 0 0 + 32 28 1 0 0 0 0 + 32 30 1 0 0 0 0 + 33 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 33 0 0 1 0 0 0 0 0999 V2000 + 5.8674 8.1065 42.0923 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9513 9.6196 41.8196 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.4318 9.2391 41.0159 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.3205 8.5666 39.6965 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0798 9.1682 39.5569 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.3559 10.5695 38.7901 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3047 9.4683 40.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1903 9.7919 40.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5456 10.3972 41.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6085 10.0061 40.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7637 10.8741 37.9810 N 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0354 9.3872 41.4461 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0742 7.7587 42.2742 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3640 9.0121 39.8112 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2409 9.7711 39.4499 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5654 11.3677 38.7862 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9710 12.0425 39.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2043 11.8061 40.1864 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1508 13.4393 39.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7832 13.7248 38.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5547 14.9498 37.7827 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9461 14.6525 36.2600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6066 15.5707 35.3772 C 0 0 0 0 0 15 0 0 0 0 0 0 + 1.7724 15.2609 35.3836 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7420 15.5493 38.9914 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0205 15.1003 40.0573 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3117 14.0985 40.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6926 13.5494 41.7753 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7578 13.6410 43.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2483 14.5233 43.5150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2061 14.4687 44.7754 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7499 13.1961 46.0393 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3345 12.3311 45.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4155 12.5861 44.1405 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 5 7 1 0 0 0 0 + 7 2 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 12 2 0 0 0 0 + 10 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 6 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 10 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 17 1 0 0 0 0 + 19 27 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 25 2 0 0 0 0 + 24 22 3 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 2 0 0 0 0 + 29 34 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 2 0 0 0 0 + 33 32 1 0 0 0 0 + 34 33 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 37 0 0 0 0 0 0 0 0999 V2000 + 2.2085 9.6002 37.9355 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2976 9.9995 39.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7894 10.9601 38.6776 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3426 11.7034 39.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7075 13.1229 39.4968 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6299 13.7540 40.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3856 13.3054 41.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0739 14.9801 40.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0172 15.6276 39.5527 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1263 16.6932 39.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8160 17.5737 38.0592 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7692 18.6099 36.9281 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9504 17.7627 36.8552 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7223 17.0755 39.8328 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9015 16.7386 41.1942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8348 15.8462 41.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1562 15.7620 43.0535 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2090 14.7436 44.0970 C 0 0 0 0 0 0 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0 0 3 0 0 0 0 0 0 + 2.9069 13.0595 43.7744 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1487 12.8891 44.9402 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6775 11.7237 45.4506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1523 10.9372 44.7298 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7806 11.3652 43.5560 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.8654 8.9312 39.1971 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 1 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 35 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 10 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 20 1 1 0 0 0 + 19 27 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 25 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 29 28 1 1 0 0 0 + 29 34 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 1 0 0 0 + 31 32 2 0 0 0 0 + 33 32 1 0 0 0 0 + 34 30 1 0 0 0 0 + 34 33 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 36 0 0 1 0 0 0 0 0999 V2000 + 7.6375 8.1427 40.2111 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.1175 9.0106 40.9974 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8281 8.8846 42.7190 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0920 9.4402 43.0212 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0008 10.6316 43.8935 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.8828 10.8542 44.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0161 9.5947 40.6820 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.1516 10.7424 41.1303 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4492 9.3086 39.1982 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.7448 8.1468 38.5343 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0900 8.2566 37.3745 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2398 7.2859 36.2804 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4162 9.4704 37.2223 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4158 10.0010 38.5345 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8540 11.1057 38.8980 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5134 11.4535 40.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3226 10.6235 40.8837 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4034 12.9763 40.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9486 13.6608 39.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8944 14.9881 39.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1304 15.5472 38.1640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5740 15.2149 37.1226 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0307 16.4041 37.3934 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1143 15.6528 40.5889 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3724 14.8792 41.6963 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6327 13.4976 41.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0104 12.6804 42.6537 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2056 12.8980 44.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9473 14.0189 44.6277 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9502 14.1279 45.9027 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4052 13.1038 46.5435 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7321 11.9257 46.0985 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4391 11.8519 44.8658 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 2 1 0 0 0 0 + 7 8 1 6 0 0 0 + 9 7 1 1 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 9 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 17 2 0 0 0 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31.4975 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3515 14.4437 32.3818 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5306 13.6524 33.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6379 12.4333 33.4916 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1135 14.4418 34.7197 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2851 14.0733 36.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4377 12.8594 36.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4440 15.1575 37.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4155 16.4660 36.6778 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6827 17.1229 37.8703 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9634 18.4918 37.8099 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7157 16.2921 38.8684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7188 15.0146 38.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9473 13.8653 39.0532 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1349 13.7417 40.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9833 14.6521 41.1878 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6202 12.3970 40.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5581 11.3931 39.8556 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8982 10.1262 40.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5904 9.1083 39.0926 C 0 0 0 0 0 0 0 0 0 0 0 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39.3798 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9507 18.1801 39.4518 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 4 1 6 0 0 0 + 2 5 1 1 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 1 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 6 1 6 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 12 1 0 0 0 0 + 13 8 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 6 0 0 0 + 19 18 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 19 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 17 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 32 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 38 0 0 1 0 0 0 0 0999 V2000 + 7.0217 8.9237 41.9499 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.6259 10.0526 42.1407 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7417 10.8844 43.3993 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.4232 10.3352 44.5478 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.3908 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42.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9969 12.7740 43.7380 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3044 12.4560 45.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9633 13.3046 46.1053 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2861 13.1547 47.3886 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9451 12.1106 47.6963 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3537 11.1985 46.8062 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0250 11.4049 45.5530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1988 15.0831 34.5449 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 34 1 0 0 0 0 + 4 2 1 1 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 14 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 26 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 24 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 21 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 33 2 0 0 0 0 + 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7.0290 39.9708 N 0 0 2 0 0 0 0 0 0 0 0 0 + 2.8279 8.1362 39.2781 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4959 9.2150 39.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0799 10.7693 39.0654 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3026 11.5101 40.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5815 10.8670 41.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0766 12.9517 40.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4346 13.4105 39.1144 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5949 14.9098 38.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7173 15.4686 37.8478 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.0612 14.6851 36.8298 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6477 15.7388 36.7029 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9272 15.6025 40.0802 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4177 14.9530 41.2684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5644 13.6265 41.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2672 12.9280 42.3674 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4697 13.1718 43.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1317 14.1496 44.1697 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1297 14.3158 45.4851 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6675 13.4964 46.1139 C 0 0 0 0 0 3 0 0 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35.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4470 14.1790 35.9291 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.9335 15.3892 34.6925 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3633 15.5585 37.5415 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 14 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 23 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 4 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 24 1 0 0 0 0 + 27 25 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 27 1 0 0 0 0 + 31 32 1 0 0 0 0 + 33 31 1 0 0 0 0 + 34 24 2 0 0 0 0 + 34 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 35 37 0 0 1 0 0 0 0 0999 V2000 + 9.1231 6.9233 40.2275 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.5385 7.5962 40.8902 N 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42.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1772 11.8860 40.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7107 10.6535 40.4365 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9152 10.1811 39.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0252 9.2276 38.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3527 8.6379 37.5350 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.4046 8.4299 39.3038 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2795 11.0759 38.0131 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4266 12.3930 38.3393 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5364 12.8345 39.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0867 13.9934 40.0263 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9516 15.3324 39.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3066 16.4649 40.0358 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4445 17.6214 39.4771 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6282 17.7981 38.5536 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1332 16.8558 37.7488 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2788 15.6745 38.2497 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 6 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 5 1 0 0 0 0 + 9 8 1 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36.8198 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9813 15.2842 40.1909 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1428 14.9103 41.3695 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6222 13.8661 41.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9122 13.6069 43.0856 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8194 13.8695 44.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2003 13.1364 45.6066 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1944 13.1901 47.0412 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8242 14.1604 47.3991 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3494 15.0537 46.1547 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3455 14.8351 44.7647 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 7 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 6 1 1 0 0 0 + 9 10 1 0 0 0 0 + 10 8 1 6 0 0 0 + 10 15 1 0 0 0 0 + 11 9 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 17 1 0 0 0 0 + 19 27 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 25 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 22 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 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40.1208 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4390 14.0566 41.6621 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8141 13.0058 41.0916 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3471 11.3314 41.3353 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.8440 11.2495 40.6989 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9966 15.6636 40.3907 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.1840 15.9991 38.9309 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5067 15.1352 39.0786 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3578 15.9915 38.1777 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0743 17.4812 37.6538 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6297 17.8837 36.8272 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6535 19.4597 35.9704 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4319 19.7851 35.4994 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7929 19.1272 36.0543 N 0 0 0 0 0 15 0 0 0 0 0 0 + 2.6614 17.9183 37.6033 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0843 10.0331 43.1640 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 5 1 0 0 0 0 + 5 4 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8432 7.7996 40.2581 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9241 8.3350 39.3793 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3267 9.7713 42.7090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9979 10.8939 43.4259 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4593 12.0546 42.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0383 13.1244 43.5765 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1353 13.3625 44.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7285 12.5977 45.8885 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8740 12.8989 47.1782 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2511 14.0236 47.5928 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6203 14.8330 46.7918 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5504 14.4737 45.5306 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 5 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 14 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 8 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 5 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 19 27 1 0 0 0 0 + 20 21 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47.6347 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2351 13.2489 46.3675 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 8 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 5 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 27 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 25 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 22 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 34 2 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 2 0 0 0 0 + 31 32 1 0 0 0 0 + 33 32 2 0 0 0 0 + 34 33 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 31 0 0 1 0 0 0 0 0999 V2000 + 5.9768 11.3282 42.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7740 11.1283 43.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7767 10.5857 43.6913 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9270 10.6632 42.8032 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.7667 10.4354 42.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0158 9.9910 42.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0508 11.8270 44.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3024 11.5175 45.6829 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6777 12.1352 46.6008 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8785 13.0251 46.3858 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6785 13.2810 45.1217 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1375 12.7033 44.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4515 12.8598 42.6146 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1198 12.8681 41.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1902 13.2065 41.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4995 12.7017 40.3948 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.1872 13.0831 40.2024 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7415 13.1891 38.7696 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.9300 13.2001 37.9515 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.0005 12.4544 38.4157 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.2622 12.9924 37.4500 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5345 13.1073 38.0192 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8958 12.2314 37.8773 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1201 12.0811 39.1469 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.0828 10.9945 39.1329 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3212 10.0118 38.3399 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6026 9.8858 37.0206 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7612 9.2556 36.2489 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7613 8.9123 36.2842 C 0 0 0 0 0 15 0 0 0 0 0 0 + 6.0065 7.5692 38.2396 N 0 0 0 0 0 1 0 0 0 0 0 0 + 5.7124 8.9161 39.0204 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 7 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 14 1 1 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 18 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 1 0 0 0 + 24 16 1 0 0 0 0 + 26 31 1 0 0 0 0 + 26 25 1 0 0 0 0 + 28 27 3 0 0 0 0 + 30 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 34 0 0 0 0 0 0 0 0999 V2000 + 5.6982 12.5049 42.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9920 11.7176 43.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7959 10.8159 43.7923 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7789 10.3331 42.9743 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.4316 8.8889 43.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5853 8.0507 43.9633 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5554 8.8081 42.0100 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.3230 9.5239 40.9618 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2174 12.4372 44.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2384 12.0723 45.6123 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4704 12.8697 46.4954 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6981 14.0135 45.9750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8330 14.2687 44.4858 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5064 13.5629 43.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4893 14.0078 42.3635 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8355 13.4441 41.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9205 12.5777 41.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8155 13.5891 40.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1396 14.5509 39.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8030 15.1164 38.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1262 16.1052 37.9575 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4205 17.5861 37.7689 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2144 17.2063 38.9080 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2156 14.2113 37.3505 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1037 13.1809 37.6751 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2076 12.8622 39.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7174 11.6297 39.4477 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9991 10.6238 38.5150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4893 9.4204 39.0940 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3551 8.0588 39.2947 N 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2219 7.7800 39.1081 C 0 0 0 0 0 15 0 0 0 0 0 0 + 4.7250 8.9968 37.2237 N 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1884 10.4595 37.3491 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 9 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 9 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 1 0 0 0 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9404 12.3617 38.8901 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7634 12.1965 39.8910 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3835 12.6741 40.8460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.7271 13.8702 41.0236 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9682 12.7705 42.2103 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.6387 12.7157 42.3523 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5720 13.1745 43.9451 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.8873 14.7500 43.9293 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3447 14.0243 43.1909 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6704 13.5749 43.1298 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4099 12.1522 44.7502 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4345 11.2179 44.0281 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8799 11.8294 42.9935 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7531 11.5696 42.0172 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7819 9.5984 42.7785 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5441 8.2608 43.7340 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1881 6.5515 42.2095 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9725 5.6063 41.5536 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4970 6.5216 41.4039 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2901 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42.9214 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0798 11.4550 42.1457 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.4107 9.1627 42.7045 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0853 8.1026 43.3091 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7837 6.9595 43.3676 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0362 6.9457 43.4042 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0618 7.5637 42.2877 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4130 8.8064 41.9208 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.9113 9.9678 40.9008 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7710 11.0975 41.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4636 11.3121 42.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1490 12.0043 40.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7788 11.5779 39.2502 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0221 12.2444 38.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5124 11.9160 37.1967 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9592 13.2160 36.6325 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8825 12.4755 36.2914 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7741 13.6101 39.1186 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3721 14.0698 40.1591 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8762 13.3091 41.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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35 0 0 1 0 0 0 0 0999 V2000 + 11.1309 12.1046 43.0717 C 0 0 0 0 0 1 0 0 0 0 0 0 + 10.1650 11.4613 43.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7645 12.0208 43.5399 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8297 11.7687 44.2499 C 0 0 0 0 0 1 0 0 0 0 0 0 + 9.2477 11.9657 44.3107 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7149 10.4878 43.1503 N 0 0 0 0 0 1 0 0 0 0 0 0 + 6.6051 10.3040 42.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2932 11.0785 42.7729 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0617 8.9764 42.7196 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.7616 7.9956 43.4615 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2562 6.9067 43.7247 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3855 6.6533 43.2698 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9951 7.5803 42.1182 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0942 8.7579 41.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3913 9.8678 41.1301 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5595 10.9790 40.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5391 11.6157 41.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8878 12.1932 40.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4008 11.7324 39.4317 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6750 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44.7750 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5820 13.1208 43.5133 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.8086 11.8112 43.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1609 10.9357 44.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0618 10.4094 43.4758 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6887 9.2363 44.2112 N 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5902 9.6631 45.9065 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4433 10.7703 46.4960 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2037 11.2870 45.5476 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 6 16 1 0 0 0 0 + 6 4 1 6 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 15 1 1 0 0 0 + 9 10 1 1 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 9 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 1 0 0 0 + 17 5 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 28 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 6 0 0 0 + 22 26 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 29 1 1 0 0 0 + 28 27 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 35 1 0 0 0 0 + 31 30 1 0 0 0 0 + 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C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.6004 12.2294 45.7529 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7175 12.6597 46.6911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7710 13.0096 46.5366 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9546 13.5184 44.8969 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4432 13.1471 43.8796 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2327 13.6313 42.3116 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5208 12.9075 41.5139 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7153 12.6647 41.7594 O 0 0 0 0 0 15 0 0 0 0 0 0 + 3.6648 12.8775 39.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2743 13.8088 39.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0194 13.9028 37.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3882 14.9190 36.9281 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2446 16.2047 37.6994 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2915 15.9586 36.3221 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1533 12.5954 37.1859 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8795 11.6792 37.8522 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2698 11.9639 39.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0693 11.1265 39.6219 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1901 10.4513 39.0559 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.2702 9.5157 39.6695 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.6794 9.2824 39.4435 N 0 0 0 0 0 1 0 0 0 0 0 0 + 7.6618 10.1211 37.1587 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.3319 10.4276 36.8395 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1961 10.4818 38.1429 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 1 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 7 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 2 1 6 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 10 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 21 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 19 2 0 0 0 0 + 29 34 1 6 0 0 0 + 29 28 1 0 0 0 0 + 29 30 1 0 0 0 0 + 31 30 1 0 0 0 0 + 33 32 1 0 0 0 0 + 33 34 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 3.4697 14.8730 41.9533 O 0 0 0 0 0 0 0 0 0 0 0 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0372 10.5593 41.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9227 9.3815 40.7219 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.4858 10.5241 39.6611 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6381 10.4449 38.4541 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.3922 9.1909 38.2756 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.0834 9.2305 38.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4400 8.8708 40.5539 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0484 10.7833 42.8720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7470 11.2780 43.4678 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5649 11.7034 43.0190 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8951 10.9713 43.8500 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8710 10.7140 45.0378 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.5285 11.4891 45.8530 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4625 11.5921 46.9310 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0314 10.7841 47.1715 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8255 10.1760 46.6263 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5836 10.3816 45.9729 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 1 0 0 0 + 5 9 1 6 0 0 0 + 5 3 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 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39.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5893 12.2377 38.9680 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0922 12.5647 37.4105 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8670 11.7670 36.4782 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5555 11.3633 35.4290 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5512 12.8929 35.2556 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5171 13.3473 35.6120 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3008 13.0968 36.7038 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 2 1 0 0 0 0 + 2 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 7 1 1 0 0 0 + 9 14 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 16 1 1 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 2 0 0 0 0 + 22 21 1 0 0 0 0 + 24 20 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 18 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 33 1 0 0 0 0 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C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7164 13.6540 44.6495 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0711 13.1362 43.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4384 13.3458 42.1150 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2077 13.2948 41.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5392 13.2651 41.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5846 13.6855 39.9057 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.1733 13.9215 39.7760 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8638 14.2874 38.3627 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.6489 14.0668 37.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0483 13.2682 37.2353 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.6605 14.3011 36.1019 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.2263 15.5183 35.8664 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.6881 15.4888 37.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9624 14.7783 37.6187 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2609 14.2998 37.7606 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5077 13.4309 38.8238 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.5418 12.2884 38.5766 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0911 11.8090 37.1864 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.8842 11.0836 37.1350 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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33 35 0 0 1 0 0 0 0 0999 V2000 + 5.7418 6.7688 42.1153 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.9413 7.4896 41.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3403 6.9945 40.5665 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.8855 7.1926 42.9140 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.5784 8.9064 41.8349 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0747 9.4793 43.0051 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5926 10.6944 43.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9986 11.5678 42.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0250 11.1694 44.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4843 10.6048 45.5017 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1237 11.3003 46.6212 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2958 12.2766 46.7675 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9512 12.7772 45.6876 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2762 12.3226 44.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7793 12.9978 43.3630 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5220 12.5638 42.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9850 11.3897 42.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5687 13.4515 41.0722 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4086 14.7634 41.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 + 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 8 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 15 1 0 0 0 0 + 19 20 1 1 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 20 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 19 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 25 17 1 0 0 0 0 + 27 32 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 29 1 1 0 0 0 + 28 31 1 0 0 0 0 + 28 27 1 0 0 0 0 + 30 29 3 0 0 0 0 + 31 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 30 0 0 1 0 0 0 0 0999 V2000 + 5.7058 11.2751 48.6084 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6161 11.3222 47.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1977 11.6363 46.3974 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2815 12.1161 45.3623 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3675 11.7994 44.3169 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6748 12.0138 42.7274 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0009 12.9137 42.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 1 0 0 0 0 0999 V2000 + 6.7635 10.5731 46.6896 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.3505 9.5109 45.8734 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7914 10.0173 44.6727 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4371 9.1529 43.8874 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3718 9.0822 42.5616 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5686 7.9161 42.6920 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.7692 9.8929 41.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8536 10.9310 41.8151 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2546 9.1870 40.3303 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.0774 8.0342 40.1188 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3208 7.8840 38.8608 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4644 7.3204 38.4276 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2126 8.3318 39.3657 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8799 9.4349 39.8824 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3709 10.6175 40.1186 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0766 11.2636 41.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9833 10.6583 42.0874 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8942 12.7431 41.2969 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3420 13.0022 40.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0129 14.1594 39.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2861 14.4292 38.5519 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7101 14.9356 37.8310 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5751 13.5976 37.6898 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3456 14.9435 40.9880 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5373 14.6294 42.1973 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8550 13.4972 42.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1890 12.9635 43.5625 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0819 13.3666 44.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4069 12.8231 45.9579 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3644 13.1144 47.2826 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9272 14.0411 47.5007 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5367 14.7769 46.5901 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6747 14.4774 45.3023 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 5 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 7 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 1 0 0 0 + 14 15 1 0 0 0 0 + 14 9 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 1 0 0 0 + 18 26 1 0 0 0 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0 + 8.0368 9.0215 41.1936 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.5418 9.3826 40.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3219 10.2060 41.0701 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 11 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 13 1 0 0 0 0 + 17 18 1 1 0 0 0 + 17 16 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 21 17 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 15 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 25 1 0 0 0 0 + 31 2 1 0 0 0 0 + 31 1 1 6 0 0 0 + 32 31 1 0 0 0 0 + 33 32 1 1 0 0 0 + 33 31 1 0 0 0 0 + 33 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 7.6830 9.1214 40.7037 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.1096 9.4664 42.0666 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2606 10.3208 42.3930 C 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11.9720 39.1635 N 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5734 12.3162 37.4212 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3057 10.4781 37.2854 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9652 10.6352 36.1833 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0938 11.3341 35.4665 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0647 12.4032 35.9055 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3949 12.4254 37.0293 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 10 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 12 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 14 2 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 36 0 0 1 0 0 0 0 0999 V2000 + 7.1458 8.1386 39.6312 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.8730 8.1762 40.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1427 6.8061 41.1983 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.9932 8.9316 40.3089 C 0 0 0 0 0 2 0 0 0 0 0 0 + 10.0296 8.8856 41.3171 O 0 0 0 0 0 1 0 0 0 0 0 0 + 7.3074 8.8786 41.9327 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5477 9.8944 41.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4920 10.5006 40.9575 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9633 10.4062 43.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2785 9.7378 44.3407 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8228 10.4497 45.5063 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2053 11.4974 45.6314 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8462 12.0424 44.5331 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1915 11.6192 43.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7671 12.2200 42.1323 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0763 13.3683 42.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8952 14.1232 43.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6607 13.7040 40.6742 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6555 12.6251 39.7456 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0551 12.7266 38.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8182 11.5805 37.7789 C 0 0 0 0 0 3 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43.9440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6517 17.6403 42.5994 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0013 16.4901 41.9751 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 7 1 0 0 0 0 + 10 5 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 24 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 22 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 1 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 17 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 30 1 0 0 0 0 + 31 26 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 31 0 0 0 0 0 0 0 0999 V2000 + 7.7662 12.7968 45.6093 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7056 11.6152 45.2139 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6750 11.1688 44.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4870 11.9852 44.1494 O 0 0 0 0 0 0 0 0 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37.5615 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3607 14.8396 36.4874 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.4402 16.4984 35.6073 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.7605 16.0763 35.2184 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5317 13.7606 37.5311 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3720 12.7173 38.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0864 12.8647 39.1542 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9748 11.6613 39.5919 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6492 10.8281 38.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9680 10.2538 38.7132 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3890 8.8871 36.9871 N 0 0 0 0 0 15 0 0 0 0 0 0 + 3.3161 10.7231 35.9797 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2.6151 12.3314 36.7824 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2580 11.6783 37.8752 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1280 13.2376 44.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8847 12.2442 43.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1845 12.2960 42.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3376 11.3627 44.1248 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0507 10.4965 43.3345 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 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35.9805 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6962 13.3479 44.5532 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2468 12.6276 45.3829 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7857 11.8352 44.6298 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2862 10.6242 45.2019 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1993 10.2514 45.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2609 10.5940 46.8227 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.0712 9.2728 45.1698 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 26 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 4 1 0 0 0 0 + 10 8 1 6 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 12 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 10 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1191 11.3146 46.3121 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4326 11.1021 47.2309 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.0008 11.9087 46.9521 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 28 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 26 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 10 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 12 2 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 10 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 2 0 0 0 0 + 26 27 2 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 31 1 0 0 0 0 + 29 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 36 0 0 1 0 0 0 0 0999 V2000 + 5.4966 10.5570 45.8944 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7136 11.5337 45.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0136 12.4443 46.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 + 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2391 12.3134 41.2967 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2100 13.6132 39.7745 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2779 14.8973 39.4365 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8026 15.2830 38.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9188 16.6973 37.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6467 17.1749 36.6579 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3807 17.6267 37.8381 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9855 14.1890 37.6053 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9491 12.8487 37.8658 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8044 12.5411 38.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2135 11.2570 38.9369 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7821 10.2174 38.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0696 9.8855 37.3592 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.4314 8.4199 36.9017 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6229 7.2440 37.4826 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8812 7.2215 38.2492 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4069 8.9126 38.5436 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4187 12.2456 43.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1289 11.4095 42.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6035 11.7530 41.5931 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7937 10.3514 43.2661 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2188 9.3650 42.3260 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.3025 8.4055 42.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4010 9.0723 42.7383 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.0563 8.0007 44.2268 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.4804 7.2990 41.9800 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0576 6.2001 42.4782 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 25 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 9 7 1 6 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 12 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 11 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 9 1 0 0 0 0 + 19 24 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 2 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 29 30 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 32 1 0 0 0 0 + 31 30 1 0 0 0 0 + 33 34 1 0 0 0 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38.4315 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.1808 16.1926 38.0623 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.5492 16.7515 38.3662 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.6860 14.3033 38.6950 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1277 14.8004 37.2941 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8936 13.6122 37.2038 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4588 12.7632 38.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9000 11.3499 38.0649 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5021 10.5084 37.1275 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.9464 9.4726 36.9785 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.2089 8.6937 35.4313 N 0 0 0 0 0 2 0 0 0 0 0 0 + 0.0679 9.6814 34.2382 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.0941 11.1355 34.6972 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6693 11.5440 35.6394 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0177 12.0012 41.9205 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.9446 12.0904 40.8218 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.9708 11.8775 40.0596 O 0 0 0 0 0 1 0 0 0 0 0 0 + 9.0405 11.5368 41.3778 N 0 0 0 0 0 1 0 0 0 0 0 0 + 9.9178 10.4417 40.8198 C 0 0 0 0 0 15 0 0 0 0 0 0 + 10.5212 9.9229 39.8085 C 0 0 0 0 0 3 0 0 0 0 0 0 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46.7632 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2377 11.0876 45.7170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6649 12.1921 46.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2481 12.7029 44.9477 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6577 11.9916 43.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4455 12.2247 42.5823 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9306 13.3354 42.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8183 14.4315 42.5342 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5710 13.2411 40.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4487 11.9363 40.1318 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9430 11.6673 38.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3939 10.3035 38.5670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.8435 9.9669 38.6339 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9829 9.3164 39.4590 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6398 12.6588 38.1201 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7178 13.9541 38.4954 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2004 14.2733 39.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3690 15.6471 40.1129 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4290 16.6576 39.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9424 17.8395 39.3239 C 0 0 0 0 0 3 0 0 0 0 0 0 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4.3773 12.7577 46.2557 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0342 11.6893 46.0341 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6215 10.9869 47.1349 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 30 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 28 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 10 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 13 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 12 2 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 10 1 0 0 0 0 + 22 27 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 29 2 0 0 0 0 + 30 29 1 0 0 0 0 + 30 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 36 39 0 0 1 0 0 0 0 0999 V2000 + 4.6367 12.0260 47.3529 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1808 12.5560 46.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5571 13.7056 46.1628 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4479 14.0114 44.8447 C 0 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V2000 + 4.1941 12.2710 47.0889 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7129 13.1304 46.0518 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2612 14.1307 46.4215 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3925 14.5861 44.9589 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5931 14.0190 44.0109 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2286 14.0206 42.3112 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8068 13.6543 41.6259 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1491 13.3144 41.9492 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2184 13.2381 40.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3976 13.0739 39.4678 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4857 12.1293 38.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3618 11.8762 37.4578 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2815 11.6390 36.2870 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4210 13.1608 37.4552 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2793 11.9453 37.5167 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0212 12.2102 37.9769 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0355 12.8247 39.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9548 13.0971 39.6663 N 0 0 0 0 0 1 0 0 0 0 0 0 + 0.8423 13.2361 38.6821 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.0397 14.4102 38.5226 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.3101 13.3325 37.9810 N 0 0 0 0 0 2 0 0 0 0 0 0 + -0.7735 13.3018 36.8441 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.4017 13.7865 37.1093 N 0 0 0 0 0 2 0 0 0 0 0 0 + 0.5423 13.6131 38.0273 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6508 12.8653 44.6795 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3189 11.5816 43.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2645 11.2112 43.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4982 11.0742 44.4648 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6424 10.8166 43.8546 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6667 12.1293 44.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0630 12.9472 41.7446 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6842 12.2573 44.1870 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8254 13.1247 45.6327 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 31 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 1 0 0 0 + 9 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 11 1 0 0 0 0 + 16 17 1 0 0 0 0 + 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6670 13.9187 44.6585 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3053 12.9616 43.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1677 12.8889 42.3827 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5489 13.7097 41.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9325 14.6890 42.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4224 13.2351 40.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9673 12.4553 39.8158 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7266 12.2898 38.5497 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9191 13.2657 37.1951 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2823 14.5708 37.6569 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5661 14.5567 36.3622 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8253 11.9156 38.1458 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2173 12.6950 38.6439 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5891 13.8313 39.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6998 15.3599 39.5918 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1193 16.3909 38.9403 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3489 16.9055 38.4857 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.8601 16.8139 36.9384 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6693 19.0186 36.7043 C 0 0 0 0 0 1 0 0 0 0 0 0 + 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43.1434 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9426 17.1050 39.8295 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5768 16.9368 38.7915 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6762 15.7601 38.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2768 15.3992 37.4169 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8988 15.9528 36.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0785 17.2356 36.0293 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.6682 17.6715 34.6826 N 0 0 0 0 0 1 0 0 0 0 0 0 + 1.1260 17.3838 33.7369 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.8559 16.5394 34.2103 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2355 15.5722 35.2700 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3541 10.5853 39.2790 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2070 9.4801 41.4065 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9683 9.6006 41.2330 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.0783 8.6133 40.9339 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.9197 7.3896 40.9793 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3224 7.7539 42.0197 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7435 8.7933 41.6977 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 1 0 0 0 + 6 4 1 0 0 0 0 + 8 7 1 0 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37.6801 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 26 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 8 1 1 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 15 1 0 0 0 0 + 16 12 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 10 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 5 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 34 0 0 1 0 0 0 0 0999 V2000 + 6.2351 9.3967 42.9412 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8828 10.1309 43.9040 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9217 10.8914 43.6468 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4822 10.7573 42.6342 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6348 11.7689 44.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0755 12.8890 44.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6059 13.7189 43.3323 N 0 0 0 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13.2761 45.9495 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3522 12.4288 46.8940 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8922 11.6270 46.0995 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6133 10.8146 46.6905 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 27 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 4 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 8 1 1 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 13 2 0 0 0 0 + 16 12 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 10 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 1 0 0 0 + 22 21 1 0 0 0 0 + 22 26 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 6 0 0 0 + 24 26 1 0 0 0 0 + 26 20 1 1 0 0 0 + 27 28 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 31 0 0 1 0 0 0 0 0999 V2000 + -0.4722 12.9092 35.6374 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.2473 13.8320 36.3620 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.0983 13.4182 37.3298 C 0 0 0 0 0 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47.6912 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1539 13.0073 47.3384 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9834 13.0722 46.0131 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7116 15.8987 39.3953 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5693 16.6460 38.2816 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1408 15.7813 37.3371 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8245 16.1687 35.9511 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 3 1 1 0 0 0 + 5 6 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 7 1 6 0 0 0 + 7 8 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 18 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 16 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 25 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 5 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 28 0 0 1 0 0 0 0 0999 V2000 + 5.2119 9.8102 43.9398 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0913 10.8227 44.6069 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5340 11.5864 44.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1739 10.9736 43.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1318 12.6944 44.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7854 13.6392 44.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5758 13.8844 43.0677 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8135 13.3647 42.0927 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4885 12.9288 42.1979 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4721 13.8565 40.7219 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2053 13.4341 39.6781 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2348 13.5568 39.1661 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0334 12.1438 37.1047 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3912 10.2296 35.6892 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2.6341 14.8830 37.8551 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0160 14.3002 37.8962 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6669 14.2118 38.3648 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4626 13.5064 39.5301 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1730 12.4005 39.6579 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2948 11.6240 38.1847 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2342 11.5822 36.8427 C 0 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OpenBabel12012218223D + + 30 32 0 0 1 0 0 0 0 0999 V2000 + 7.9427 9.4028 41.6450 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1062 9.3551 42.6322 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1098 10.0352 42.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1900 10.8802 42.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4584 10.0564 44.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6406 10.9409 44.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9937 11.9935 43.7411 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8918 11.8751 42.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8687 10.6499 41.8583 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7453 13.2181 41.6154 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7869 14.3444 42.3607 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7108 15.4332 41.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6673 16.7763 42.2333 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5270 17.5438 41.8033 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5662 16.7275 43.5740 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5885 15.4499 40.2574 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5383 14.2288 39.6969 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4159 13.0857 40.3264 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0380 11.8810 39.7037 N 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3814 13.5543 38.4459 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1046 14.0297 39.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2705 15.3744 39.8140 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2269 16.4049 38.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6546 16.2205 37.4926 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5149 17.1045 36.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8575 18.1460 36.7175 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4098 18.5587 37.9124 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4443 17.5753 38.9412 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3025 13.1711 44.6445 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4287 13.0090 46.0031 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1329 11.9806 46.4971 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6901 11.0192 45.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4677 9.9851 46.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7454 10.0694 47.4286 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 29 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 26 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 10 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 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N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9212 13.8523 47.3594 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3626 12.6257 47.0394 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3482 12.3144 45.7526 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 4 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 12 1 0 0 0 0 + 16 2 1 6 0 0 0 + 16 24 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 22 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 19 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 31 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 30 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 37 0 0 1 0 0 0 0 0999 V2000 + 3.6116 10.6910 41.6834 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1188 11.5117 40.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6712 11.0388 39.7441 N 0 0 0 0 0 2 0 0 0 0 0 0 + 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0 0 0 0 0 3 0 0 0 0 0 0 + 8.6117 11.2465 41.0886 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5833 11.8781 40.4908 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.3456 12.1406 41.2866 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.7920 11.8374 41.5004 O 0 0 0 0 0 1 0 0 0 0 0 0 + 7.2275 13.0771 40.1515 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.9281 13.3740 39.0398 N 0 0 0 0 0 1 0 0 0 0 0 0 + 7.3567 15.7753 39.1683 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2662 16.1305 40.2565 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7603 15.2707 40.2524 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0700 14.0258 40.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1587 13.2648 40.4655 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0637 13.6104 40.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2603 13.8860 40.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4957 12.6121 41.0879 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8055 12.9027 42.1545 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0104 13.0339 43.2728 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5562 14.6090 43.6066 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9081 15.5972 42.4331 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7372 15.5019 43.3059 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7143 11.6630 43.3646 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4207 10.5915 41.7679 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6027 11.3109 40.6933 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2651 10.7810 39.6007 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3113 10.2609 38.4940 C 0 0 1 0 0 3 0 0 0 0 0 0 + 0.7390 9.3752 38.6117 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.4471 7.9404 38.2940 N 0 0 0 0 0 1 0 0 0 0 0 0 + -0.4955 7.8346 38.0357 C 0 0 0 0 0 15 0 0 0 0 0 0 + 0.3079 7.8758 40.8097 N 0 0 0 0 0 15 0 0 0 0 0 0 + 0.4723 10.2999 37.3092 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 8 1 1 0 0 0 + 7 12 1 0 0 0 0 + 7 5 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 22 1 6 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 19 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 31 1 1 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 26 0 0 1 0 0 0 0 0999 V2000 + 6.4831 10.5582 42.9538 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7442 11.2335 43.7334 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2033 12.1208 43.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5421 12.8622 42.6373 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2919 12.6799 44.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4435 13.4984 44.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0434 13.9312 43.0362 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3718 13.7757 41.7832 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3633 13.0793 41.6684 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4212 13.8386 40.4424 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1855 15.7657 40.5690 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7481 15.8510 38.5441 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9907 15.1097 37.5036 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8662 16.3159 35.9747 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.0224 17.3446 36.8425 C 0 0 0 0 0 15 0 0 0 0 0 0 + 4.2439 14.4479 38.0907 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0647 13.7032 38.2807 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4985 13.6421 39.3376 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4296 14.4703 39.4163 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.1282 15.7562 38.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0412 17.0628 39.0385 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3075 17.5478 36.7099 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4119 17.5277 35.9702 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8640 17.5675 36.8254 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9608 16.0081 37.7644 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0313 13.7839 45.6684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4970 13.1595 46.4866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2191 12.4294 45.6897 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9317 11.5132 46.3620 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 28 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 26 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 25 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 19 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 10 1 1 0 0 0 + 19 11 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 20 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 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15.6645 36.8620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6765 13.3961 37.9966 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5101 12.4287 38.0873 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1804 12.5351 39.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3272 11.4877 39.2037 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8853 10.6101 38.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6183 10.2911 36.9585 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7908 9.6623 35.4741 N 0 0 0 0 0 15 0 0 0 0 0 0 + 4.7517 9.5172 35.7815 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8637 9.2347 37.3200 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4797 9.5488 38.5313 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4464 12.7132 44.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9772 11.7572 43.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6684 11.4938 42.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6436 10.8264 43.9436 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9752 9.6239 43.4372 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8595 8.6352 43.8322 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.2863 9.6128 43.5060 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.2744 8.7247 45.2062 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 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11.0058 44.1265 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.3134 10.1420 44.3755 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4043 9.3711 43.3881 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0231 8.1456 43.6326 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 30 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 20 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 6 0 0 0 + 14 18 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 15 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 29 2 0 0 0 0 + 30 31 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 7.1991 9.0338 44.4261 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8832 10.2565 43.9703 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9203 10.3323 42.9380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5748 10.1192 41.5621 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9537 11.0750 43.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2134 11.1912 42.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6523 11.8016 44.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0190 11.1624 45.4549 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6250 11.6717 46.5268 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8252 12.7711 46.6783 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4577 13.2356 45.3402 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9085 12.8974 44.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3263 13.3636 42.7936 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7441 13.4665 42.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1047 13.5443 42.3037 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3401 13.5797 40.6021 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.4786 13.9838 40.1631 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3549 13.6628 38.5223 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.5686 14.1661 37.5542 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.4487 15.3139 37.0476 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1296 14.4029 36.4012 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6157 12.6174 38.1340 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9291 12.5113 38.7033 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2995 13.2900 39.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5375 13.7281 39.9348 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2203 14.2672 39.8037 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.5491 14.2452 40.1899 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.8502 14.7019 39.8629 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1996 16.1144 39.9159 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2019 16.1058 39.3868 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3357 15.1163 39.3748 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 16 14 1 1 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 1 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 19 1 0 0 0 0 + 22 18 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 16 1 0 0 0 0 + 26 25 1 1 0 0 0 + 26 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 2 0 0 0 0 + 31 26 1 0 0 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3.4501 36.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3663 4.3595 37.4275 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7236 5.6741 37.7008 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4305 6.1003 38.5472 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9729 7.4344 38.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0294 7.9760 38.3549 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5323 9.3118 38.7683 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1444 9.9740 39.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8358 11.2318 40.0736 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8578 11.7410 41.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7720 10.8814 42.3141 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7275 13.1919 41.5760 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3505 13.8649 40.4196 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2088 15.1921 40.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8662 15.9635 39.3478 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7038 15.4695 38.1396 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1176 16.7743 38.6838 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2588 15.7815 41.7478 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4410 15.0632 42.8776 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7382 13.7407 42.8208 C 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 1 0 0 0 0 0 0 + 6.2614 9.7320 43.3345 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4627 10.6457 43.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6532 11.1460 42.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8530 11.3044 44.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0182 12.3713 44.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5470 13.1197 43.2890 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4184 12.7531 42.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0472 11.5333 42.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4344 13.7959 41.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5000 15.1192 41.3515 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5423 15.9577 40.2512 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.6758 17.3529 40.2393 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0990 18.2206 40.8787 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7296 18.3153 39.4657 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0519 15.4255 38.9749 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9324 14.1722 38.7457 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2547 13.2810 39.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4463 11.9384 39.4300 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1373 11.3228 38.1919 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3589 11.7894 37.2894 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9507 11.3496 36.1003 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3673 10.1841 36.0202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3891 9.5551 36.7985 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1183 10.1968 37.8886 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8427 12.6899 45.7175 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4993 12.0002 46.4737 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0548 11.0910 45.6378 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9562 10.1194 46.0573 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 28 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 8 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 10 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 6 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 20 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 6.2565 9.3290 44.2090 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.1174 10.7701 44.6487 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1907 11.4226 44.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1158 11.3134 43.4743 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4833 12.3860 44.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5657 12.3595 46.1861 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9331 13.2322 46.8954 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3782 14.1803 46.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3099 14.2361 45.0461 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8378 13.3856 44.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4284 13.4519 42.7334 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9533 12.8710 41.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9018 12.8964 42.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6593 12.7537 40.5390 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9054 13.5852 40.1732 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3549 13.1682 38.6387 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.0942 14.0305 37.5464 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.4483 14.5023 36.7662 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0866 15.3284 37.8532 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4996 12.2307 38.1322 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6559 11.4336 38.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0769 11.8463 39.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0934 10.9809 39.8207 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9826 9.9899 39.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9173 9.6155 38.3401 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0395 9.1328 37.7128 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4448 7.8262 38.8480 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3051 8.2456 39.9127 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0036 9.4538 39.8074 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 5 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 14 12 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 14 1 0 0 0 0 + 24 29 1 0 0 0 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3.4191 13.1112 40.9418 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2028 14.4279 40.9548 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1342 14.9485 39.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9198 16.3229 39.3911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2640 17.3150 40.3506 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5563 17.2511 38.9218 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9104 14.0407 38.5871 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0000 12.7266 38.6421 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4886 12.2856 39.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8301 10.9394 39.8371 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7780 9.8693 38.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0955 9.8658 37.8547 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8818 8.7112 37.1062 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4518 7.7160 37.4066 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4037 7.6170 38.4176 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4083 8.6011 39.2163 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 9 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 10 1 0 0 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38.2578 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 6 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 13 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 1 0 0 0 + 17 16 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 17 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 23 15 1 0 0 0 0 + 25 24 1 6 0 0 0 + 26 27 1 1 0 0 0 + 26 25 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 + 30 29 1 1 0 0 0 + 30 26 1 0 0 0 0 + 30 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 31 0 0 1 0 0 0 0 0999 V2000 + 6.9421 10.1235 40.3352 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.6318 9.8269 41.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7419 9.2570 41.8701 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7479 10.3068 42.6863 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6950 10.9357 42.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0914 10.6617 41.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2800 11.6951 43.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7291 11.2479 44.9215 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2748 11.9495 45.9851 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4420 12.7571 46.0442 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0830 13.3306 44.6901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4444 12.7840 43.5903 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7829 13.3686 41.9635 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8907 12.8818 41.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4401 12.5803 41.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3980 13.3945 39.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9302 14.2799 39.5588 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5870 14.2467 37.4440 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8500 14.8130 36.8459 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.7880 16.2918 37.4182 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.5764 15.8819 35.7349 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2627 13.5193 37.3755 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0909 12.7052 38.2149 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0243 12.5463 39.1338 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2593 11.1733 39.0968 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4251 10.0273 37.9244 C 0 0 1 0 0 3 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6066 10.6072 43.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.5428 9.8491 43.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7498 10.0127 42.5893 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.6653 8.8515 43.1553 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.4803 10.6364 43.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0330 11.6148 43.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7156 9.4433 42.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6895 9.2264 42.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2795 10.2486 41.1196 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5927 11.1038 41.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9054 11.0164 42.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5145 12.6327 40.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3881 12.5230 39.7646 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8871 13.7087 39.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3356 13.7228 37.9879 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6771 14.5696 37.1821 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5231 13.3476 36.8777 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8560 14.9323 40.0966 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2420 15.0239 41.3292 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4074 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44.8418 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6339 17.9492 46.0354 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9004 17.1172 46.5041 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6259 16.2472 45.6478 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 1 0 0 0 + 5 11 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 15 23 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 21 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 30 1 0 0 0 0 + 26 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 7.1084 8.2806 42.3447 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.0336 9.5636 43.1960 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2573 10.4413 43.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2569 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42.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6453 10.2912 44.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0766 11.5453 44.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8432 12.2319 43.2198 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2167 13.4449 43.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8303 14.0929 44.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0415 13.9298 41.7676 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1164 12.9594 40.8380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6417 13.0952 39.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4938 12.0821 38.5399 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3036 10.8276 38.7232 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9464 11.6320 37.8244 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3199 14.4575 39.2895 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4476 15.5386 40.1421 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6987 15.2326 41.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4369 16.2074 42.3753 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4306 17.6310 42.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4065 18.3441 40.9266 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9481 19.6455 40.8724 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9535 20.2731 41.9068 C 0 0 0 0 0 3 0 0 0 0 0 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10.9827 42.0731 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.5171 9.6440 42.5525 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5164 9.1124 41.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0647 8.2357 40.5535 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5098 6.9935 40.3954 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1071 6.1514 41.2478 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2576 9.6562 41.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5927 9.3320 40.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8451 10.4766 42.5388 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.2604 11.6599 42.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9341 12.2930 41.4275 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4634 13.6036 41.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6488 14.5188 42.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8007 14.0703 40.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4507 13.0416 39.3769 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8712 13.2784 38.1574 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5991 12.4526 37.2026 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3039 11.9651 36.3601 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5127 11.0925 37.3615 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3416 14.5305 38.0679 C 0 0 0 0 0 2 0 0 0 0 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O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2373 11.8439 45.7616 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0015 11.4059 44.4744 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 28 1 0 0 0 0 + 5 3 1 1 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 8 1 1 0 0 0 + 10 18 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 25 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 6 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 31 2 0 0 0 0 + 30 35 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 33 1 0 0 0 0 + 34 33 1 0 0 0 0 + 35 34 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 34 35 0 0 1 0 0 0 0 0999 V2000 + 6.0756 10.7195 45.6661 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4803 11.7297 45.2226 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9377 12.3922 46.0463 N 0 0 0 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38.1493 N 0 0 0 0 0 15 0 0 0 0 0 0 + 3.4749 8.2415 39.8160 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0914 11.9304 43.9590 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.5161 10.8463 42.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2684 10.7034 41.9357 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5523 10.2105 43.0627 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3257 9.4945 42.1421 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.4318 8.6075 42.4912 C 0 0 2 0 0 3 0 0 0 0 0 0 + 8.7904 7.8970 41.1255 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.6097 6.9319 41.5729 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.2313 6.7293 42.5798 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1506 7.6282 43.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 9 7 1 1 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 11 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 9 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 24 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 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34 40 0 0 1 0 0 0 0 0999 V2000 + 6.6613 11.3151 43.5004 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.3280 10.1751 43.2540 C 0 0 2 0 0 3 0 0 0 0 0 0 + 8.8019 10.2132 43.7318 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.5156 9.8510 42.6984 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.2149 10.8855 41.7913 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.7766 11.9987 42.7215 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.8925 10.7229 42.5530 N 0 0 1 0 0 0 0 0 0 0 0 0 + 5.7364 10.7284 42.1854 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.7881 11.8030 41.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7632 9.8832 42.5237 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.7215 9.9491 41.7208 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1349 11.1553 40.7958 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6157 12.2575 40.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4537 12.3118 41.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2638 13.5214 40.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4840 13.3517 39.2542 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0928 14.5942 38.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3201 14.4919 37.4713 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.7378 15.0672 36.6978 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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12.5368 38.8817 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3141 11.8371 37.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4859 10.3489 37.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3267 9.5658 38.3367 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0992 9.5271 37.4535 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1524 12.7718 36.5770 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0216 14.1893 36.5999 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0232 14.6956 37.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7878 16.0206 37.8971 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8594 17.0963 37.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9413 18.4986 37.3232 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7782 19.6693 36.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6027 19.5043 35.3931 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4745 18.0486 34.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7475 16.9853 35.8532 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0825 12.8096 43.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7599 11.5280 43.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9172 10.9943 42.4776 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1369 10.9133 44.6269 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7876 9.7442 44.6873 C 0 0 1 0 0 3 0 0 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14.2385 45.1479 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.8749 7.5741 43.2540 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6690 7.4246 43.8179 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7832 8.1710 43.5231 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6471 7.7197 44.0636 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.0301 11.3144 45.5678 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6904 11.0156 46.9726 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4069 11.7208 46.5252 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 30 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 28 1 0 0 0 0 + 5 3 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 1 0 0 0 + 10 8 1 1 0 0 0 + 10 18 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 16 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 6 0 0 0 + 20 25 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 1 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 21 1 0 0 0 0 + 25 24 1 1 0 0 0 + 26 27 2 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 32 1 0 0 0 0 + 30 31 1 0 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39.6212 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8982 13.7534 38.9540 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.2656 13.6833 37.6539 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6199 13.5459 36.5795 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9142 12.5795 36.8245 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9195 15.0676 39.6038 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0190 15.2138 40.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1675 14.1234 41.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1129 14.2258 42.9639 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0718 15.3006 43.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6752 16.4448 43.5571 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2789 17.3763 44.4528 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2578 17.0329 45.6799 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6034 15.9070 46.1703 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0094 15.1150 45.2015 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0403 8.1405 42.0720 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7078 7.3353 42.8705 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4584 8.2204 43.4241 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3437 7.8903 44.4018 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.5914 11.4882 42.9797 C 0 0 0 0 0 3 0 0 0 0 0 0 + 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C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3267 13.4455 42.4608 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3366 13.7570 43.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3396 13.5316 44.8417 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5585 13.2722 46.4188 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5196 14.0055 46.7951 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8905 14.9519 45.2701 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8446 14.4662 44.1032 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3522 11.6118 38.8721 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.4371 11.3801 38.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7527 11.5234 36.8757 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0611 11.5427 35.1101 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6923 11.6363 32.0949 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 35 1 0 0 0 0 + 3 35 1 0 0 0 0 + 3 4 1 6 0 0 0 + 3 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 8 7 1 6 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 1 6 0 0 0 + 15 22 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 21 1 0 0 0 0 + 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41.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4084 10.9165 42.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0306 12.9957 41.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9578 13.4388 40.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4787 14.6229 40.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2685 15.1908 38.8554 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0402 14.1852 37.7613 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4630 15.4990 38.1581 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3088 15.3857 41.4106 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4444 14.9723 42.6862 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8870 13.7510 42.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9932 13.3127 44.0424 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8613 13.7864 45.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4247 14.8599 45.6531 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3824 15.2896 46.9431 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7858 14.4378 48.0110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9754 13.2932 47.8085 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9738 12.9535 46.4712 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.3165 9.1980 36.8018 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.4739 7.6815 36.5219 C 0 0 0 0 0 2 0 0 0 0 0 0 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2652 12.3225 42.2453 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9888 11.9648 42.3975 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9333 10.4251 42.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9066 9.7478 42.6231 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3596 9.5048 43.8625 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8667 9.9581 42.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2008 10.4727 41.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7427 9.1561 42.2781 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7749 9.4945 41.5245 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2540 10.8175 40.5360 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5614 11.7523 40.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1397 11.7087 41.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1112 13.0137 40.4246 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.4663 12.5767 39.3383 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7968 13.9750 38.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9129 14.0102 37.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6663 13.5381 37.1726 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.4300 14.7514 36.8610 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3233 15.2591 39.3335 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4791 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43.5534 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9811 15.2478 44.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4390 16.2519 44.2090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9210 17.0276 45.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0963 16.8081 46.7089 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6353 15.7260 47.1654 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9921 15.0302 46.0798 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.1894 9.0748 38.6123 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.6948 7.7324 37.9244 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.2780 9.0599 37.5555 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 22 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 6 0 0 0 + 16 20 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 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42.1431 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4680 10.2608 43.3135 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7944 11.3860 43.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5956 12.1394 44.3999 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8216 11.8186 45.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4553 10.7365 46.1661 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8658 10.6728 47.4903 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5563 11.7269 48.4031 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7120 12.6068 48.1006 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5016 12.6830 46.7261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9681 13.6940 38.1388 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5212 14.6349 37.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0232 14.1778 37.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2191 15.5328 36.7757 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6044 16.4455 36.1958 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3225 17.3869 35.2722 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6053 18.5177 35.2090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6394 19.4465 34.0788 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8884 19.9836 34.8076 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7513 18.5436 35.4130 O 0 0 0 0 0 1 0 0 0 0 0 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10.8508 34.7782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7525 10.2812 35.8585 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5110 10.9453 37.1387 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 15 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 17 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 22 1 0 0 0 0 + 25 21 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 19 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 2 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 2 0 0 0 0 + 34 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 33 0 0 1 0 0 0 0 0999 V2000 + 5.9599 14.0327 46.7295 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9008 12.5976 46.1128 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5124 12.4373 44.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 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END +$$$$ + + OpenBabel12012218223D + + 35 36 0 0 1 0 0 0 0 0999 V2000 + 10.1185 14.0692 41.5145 C 0 0 0 0 0 1 0 0 0 0 0 0 + 9.0356 13.6813 41.6570 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1842 15.7832 41.0825 C 0 0 0 0 0 15 0 0 0 0 0 0 + 9.6586 13.3444 41.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0342 12.9406 41.9539 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.2278 12.4778 42.1454 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7097 12.7231 41.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2371 13.3707 41.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7373 11.6030 42.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2090 10.6249 43.3797 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5110 10.1233 44.0801 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.6311 9.7168 45.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5302 9.3157 46.4337 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5286 9.8503 43.1245 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0872 10.2754 41.8383 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6307 11.5639 41.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2152 12.4833 40.5522 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3990 12.3719 39.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2404 11.2629 38.9822 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9175 13.4853 38.9335 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9950 14.6872 39.6400 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8807 15.7834 39.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3093 16.9907 40.0146 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2076 18.5374 40.1956 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0341 17.6047 40.4536 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0392 15.5892 38.2116 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8117 14.5945 37.4713 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1852 13.4333 37.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0288 12.6135 36.6608 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6387 12.7250 35.3276 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.2522 13.4934 34.8215 C 0 0 1 0 0 3 0 0 0 0 0 0 + 0.8723 14.7783 33.8299 N 0 0 0 0 0 2 0 0 0 0 0 0 + 0.5817 13.9601 32.5232 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4060 12.8180 32.1763 N 0 0 0 0 0 1 0 0 0 0 0 0 + 1.5753 12.6578 34.4824 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 5 1 0 0 0 0 + 4 1 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 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10.6650 47.6441 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8072 10.3151 45.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4012 9.1149 45.1094 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 30 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 8 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 10 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 20 2 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 25 0 0 1 0 0 0 0 0999 V2000 + 6.7262 9.9684 42.0474 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0059 10.4026 42.9173 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3300 11.4042 42.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5945 11.8724 42.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 + 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41.7513 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.5439 9.7421 39.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6341 10.6510 40.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3996 8.9692 39.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8553 7.9748 38.3046 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0275 7.2608 37.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4318 5.9843 37.1609 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2715 4.8091 37.0405 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5055 5.2014 37.4122 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7696 7.8076 37.4165 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4420 9.1360 37.9774 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2361 9.7685 38.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9912 10.9633 39.4714 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1150 11.1332 40.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0567 9.9731 41.4705 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1179 12.4817 41.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6415 13.4612 40.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5161 14.6634 41.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3249 15.9871 40.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1922 17.0395 40.2328 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0275 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37.7596 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4174 8.2153 37.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8137 9.2489 37.5106 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2816 12.2252 38.0370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3290 13.5243 38.1803 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8739 14.0154 39.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8824 15.4082 39.4338 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8458 16.2861 38.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0960 17.5801 38.4799 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0385 18.4893 37.3699 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5613 18.1454 36.3252 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2494 16.9183 36.0534 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3537 16.1394 37.1388 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1871 13.5767 44.6908 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5150 13.2028 45.9173 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1617 12.1089 45.7748 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8148 11.4784 46.8702 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 30 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 28 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 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42.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4856 12.9878 43.8413 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5003 13.4789 45.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8776 14.4584 45.4876 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6433 14.7809 46.7808 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3582 14.2714 47.6675 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2662 13.4249 47.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2386 12.9877 46.1603 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 2 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 6 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 8 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 15 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 23 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 27 32 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 2 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 2 0 0 0 0 +M END +$$$$ + 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41.8125 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4011 12.3897 41.6959 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.3426 11.7857 40.8962 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5073 11.1682 41.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6885 11.0197 40.4782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.5791 11.4847 39.9693 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7233 11.2381 39.1213 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4693 10.8477 42.5929 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6058 11.2467 43.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5612 12.2205 42.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8987 12.8720 43.8834 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0240 12.6195 45.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2137 13.4330 46.0851 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2672 13.4807 47.4766 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2260 12.6255 47.9227 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7883 11.9203 47.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7272 12.0220 46.0041 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 4 1 0 0 0 0 + 8 2 1 6 0 0 0 + 8 13 1 0 0 0 0 + 9 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4924 6.8605 36.1158 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4054 7.9535 36.3506 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7871 10.3620 36.7674 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 32 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 7 1 6 0 0 0 + 9 16 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 15 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 1 0 0 0 + 18 19 1 0 0 0 0 + 19 24 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 32 1 6 0 0 0 + 25 26 1 0 0 0 0 + 25 27 1 0 0 0 0 + 26 28 1 6 0 0 0 + 26 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 36 0 0 1 0 0 0 0 0999 V2000 + 1.6610 15.1051 36.3696 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.9348 14.8158 37.9343 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3965 15.3409 38.8608 N 0 0 0 0 0 2 0 0 0 0 0 0 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43.1602 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5250 9.9828 42.4997 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8037 9.4826 43.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9539 9.3984 41.9186 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.5459 10.6580 43.8834 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.1504 9.0906 43.7887 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3933 12.4712 44.9987 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 4 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 11 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 9 1 0 0 0 0 + 19 24 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 34 2 0 0 0 0 + 26 28 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 29 30 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 33 1 0 0 0 0 + 30 32 1 0 0 0 0 + 31 30 1 0 0 0 0 + 34 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 36 0 0 1 0 0 0 0 0999 V2000 + 6.6961 9.7566 40.3762 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8091 10.0154 41.4620 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3400 11.1014 41.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5402 11.7049 40.8703 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8735 11.4615 43.0166 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9558 12.3452 43.1955 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9995 12.9049 42.0171 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3040 13.1738 41.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8835 12.6538 40.8089 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8766 13.8103 39.8840 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.7863 13.2264 39.4889 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5955 13.5365 38.1447 C 0 0 1 0 0 3 0 0 0 0 0 0 + 0.5666 13.5644 37.2155 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.2246 12.6380 37.4045 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.1884 13.7721 36.5206 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8002 14.9971 37.9946 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7435 15.9087 38.5956 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4361 15.0704 39.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6407 15.5327 39.6321 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2188 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44.1612 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2834 10.2268 44.3447 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1692 10.1959 45.1423 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.5570 11.0840 44.5499 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.3869 10.0704 44.8158 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9162 9.1755 45.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 32 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 11 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 12 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 3 0 0 0 0 + 20 16 1 0 0 0 0 + 21 16 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 14 1 0 0 0 0 + 24 23 1 0 0 0 0 + 26 28 1 0 0 0 0 + 27 25 3 0 0 0 0 + 28 24 1 0 0 0 0 + 30 31 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 31 1 0 0 0 0 + 34 33 1 6 0 0 0 + 35 36 1 0 0 0 0 + 35 34 1 0 0 0 0 + 36 37 1 0 0 0 0 + 37 34 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 33 0 0 1 0 0 0 0 0999 V2000 + 8.8639 10.8793 42.4580 C 0 0 0 0 0 2 0 0 0 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44.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9846 12.5805 43.3206 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8914 12.2603 42.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5845 11.0888 41.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7828 13.3548 41.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4927 14.6289 41.5252 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2968 15.4896 40.6770 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.8753 16.8288 40.8959 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6118 17.8613 41.1288 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9771 17.9392 39.8567 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0360 15.0094 39.2332 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3810 13.8373 38.8040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8964 12.9964 39.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4358 11.7922 39.2600 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7661 11.3563 37.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4278 10.2219 37.6156 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7751 9.6368 36.4764 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3178 10.3054 35.4730 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5685 11.5152 35.5182 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4190 11.9261 36.8202 C 0 0 0 0 0 3 0 0 0 0 0 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9887 13.0761 42.3498 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5355 13.7388 42.6601 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7849 12.3948 40.9812 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2082 11.4643 40.1807 N 0 0 1 0 0 4 0 0 0 0 0 0 + 4.3294 10.3049 39.9285 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7764 9.6309 39.1455 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3205 8.5743 37.9403 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5110 7.5698 37.6854 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8969 8.2291 36.9387 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8594 10.2150 38.6923 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8034 10.6742 39.1879 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.6196 12.2388 38.8458 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6975 12.5982 39.9522 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.2976 13.6926 40.2555 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2906 14.4327 38.8805 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9067 14.7610 37.6030 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5265 15.3113 37.0667 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6772 15.8013 37.0673 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5283 16.4787 38.5108 N 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4659 14.9873 39.3979 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9669 14.1271 45.5021 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2461 13.6566 46.7575 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0441 12.7317 46.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5618 12.1122 47.3871 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 30 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 28 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 7 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 8 1 1 0 0 0 + 11 12 1 6 0 0 0 + 11 10 1 0 0 0 0 + 14 17 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 13 1 1 0 0 0 + 18 17 1 1 0 0 0 + 18 12 1 0 0 0 0 + 18 11 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 11 1 0 0 0 0 + 20 21 1 6 0 0 0 + 20 10 1 0 0 0 0 + 22 27 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 26 1 0 0 0 0 + 28 29 2 0 0 0 0 + 30 29 1 0 0 0 0 + 30 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 32 0 0 1 0 0 0 0 0999 V2000 + 6.2607 13.0893 45.6307 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.6586 11.9028 44.5995 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3678 11.4579 43.6824 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.7708 11.5931 43.8887 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.4185 10.0388 43.3905 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.0257 8.8617 43.8934 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.7868 7.7549 44.4481 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1458 7.5797 44.4514 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9691 8.6510 43.5363 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.2063 9.3075 44.6001 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8799 9.7402 42.8548 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3386 10.6456 41.6020 N 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2657 11.7863 41.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7317 12.1885 41.8273 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3692 12.4537 40.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5388 12.0070 39.8135 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3944 12.5972 38.7892 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7099 12.6828 37.4357 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4646 12.8077 37.2162 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8019 13.1490 36.5971 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5425 13.6166 39.3743 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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33 0 0 1 0 0 0 0 0999 V2000 + 7.6552 9.4650 37.1649 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2513 9.1010 37.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1278 8.1708 36.5470 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2986 9.9515 37.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8202 10.8107 37.5923 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8915 9.4401 37.4631 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3162 8.5172 36.6916 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9654 8.2185 36.7828 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4400 8.5479 37.9891 C 0 0 1 0 0 3 0 0 0 0 0 0 + 0.3846 8.0710 38.2778 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0533 9.1898 39.0622 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1875 9.8299 38.6707 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.6243 10.9305 39.3249 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5813 11.4081 40.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5454 10.6254 41.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5866 12.9743 40.6033 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3382 13.6018 39.3919 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2029 14.8873 39.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7739 15.5770 38.0814 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3801 14.8986 36.8682 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5789 16.2319 37.3582 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3062 15.5756 40.5219 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3956 14.9606 41.7477 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6632 13.6043 41.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9369 12.9571 42.9675 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8589 13.4450 44.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4287 14.6288 44.6928 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2667 14.9791 45.9923 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7732 14.1137 46.9381 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1854 12.9491 46.6643 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1473 12.6273 45.3559 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 1 0 0 0 + 6 12 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 6 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 14 1 1 0 0 0 + 16 24 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 22 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 19 1 0 0 0 0 + 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0 0 0 0 0 3 0 0 0 0 0 0 + 5.8489 11.3911 35.4157 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4795 11.6077 36.6849 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 18 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 16 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 15 1 0 0 0 0 + 14 12 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 20 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 24 2 0 0 0 0 + 29 30 2 0 0 0 0 + 29 28 1 0 0 0 0 + 30 22 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 1 0 0 0 0 + 33 32 2 0 0 0 0 + 34 33 1 0 0 0 0 + 35 34 2 0 0 0 0 + 35 36 1 0 0 0 0 + 36 37 2 0 0 0 0 + 37 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 36 0 0 1 0 0 0 0 0999 V2000 + 7.5336 8.5096 42.4641 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.7393 9.3442 43.1868 N 0 0 0 0 0 2 0 0 0 0 0 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5.3342 6.3927 42.0517 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7190 5.0847 43.9387 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.7797 6.5719 44.1723 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.6592 8.6962 42.9602 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7329 10.2162 40.2442 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0247 11.5818 39.7964 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9181 12.3710 40.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4418 13.7059 40.6343 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1003 14.3936 39.5051 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2965 15.5525 39.8117 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4977 15.9443 38.6459 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2672 15.4901 37.4749 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5057 14.3619 37.4472 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8551 14.0120 38.2351 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1190 14.0690 46.3215 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5342 13.7276 47.5412 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4830 13.0842 46.9691 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4018 12.4881 47.6373 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 31 1 1 0 0 0 + 6 5 1 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10.5410 42.7555 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9648 11.6410 44.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2978 11.2024 45.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0429 10.2324 45.9034 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0066 12.0035 46.9645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4373 13.1483 46.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1459 13.8562 47.8878 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0846 13.5912 45.6267 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4155 12.9068 44.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1195 13.4879 43.2884 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1156 13.0004 42.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5487 11.9611 42.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8750 13.5155 41.0067 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1937 14.4898 40.9217 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6698 14.5052 39.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9898 15.3956 38.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4493 15.8205 37.2738 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4634 16.4468 38.5941 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8163 13.6640 38.5764 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3590 13.3752 38.5693 N 0 0 0 0 0 0 0 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1 0 0 0 0 + 30 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 8.6831 11.0917 43.3714 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7955 11.6246 43.9268 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6403 12.6630 45.2003 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.1339 11.1635 42.9267 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.0166 11.8200 42.3453 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.5320 9.9056 43.3236 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.3344 8.6775 43.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6682 8.8808 43.3791 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7686 7.5235 43.7767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5435 7.4285 43.7970 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.5162 6.2325 43.7304 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8602 8.4662 43.0697 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2027 9.6428 43.0802 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4379 10.7013 42.2689 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3612 11.7493 42.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4223 11.4555 43.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8503 13.1442 42.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4864 13.0532 41.0812 N 0 0 0 0 0 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8987 9.8142 42.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2105 10.6444 41.9362 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9841 11.8377 42.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0648 12.5447 42.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1058 12.7672 41.3911 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7171 12.2208 40.1855 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1097 13.0260 39.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7657 12.6399 38.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3475 11.8724 37.3414 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0309 13.3965 37.2380 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7840 14.4221 39.9206 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0657 14.8369 41.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6869 13.9946 41.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8179 14.3120 43.1405 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3911 15.2928 43.9795 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0051 16.4633 43.5665 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2983 17.3400 44.4045 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2796 17.1577 45.7545 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6384 16.0432 46.1862 N 0 0 0 0 0 2 0 0 0 0 0 0 + 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42.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4780 11.4913 42.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3896 8.9233 41.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4699 9.2210 40.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4278 10.6457 40.0640 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0566 11.5146 40.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4697 10.9702 42.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6074 12.8554 40.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1168 12.9993 39.3536 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5977 14.2135 39.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8506 14.4408 37.9103 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5446 15.2940 37.1256 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8153 13.9268 36.7913 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6349 15.2317 40.0546 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9957 15.0048 41.2916 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4376 13.8351 41.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7115 13.5252 42.9227 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5938 14.2927 43.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0283 13.8722 45.2016 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6597 14.3444 46.3703 N 0 0 0 0 0 0 0 0 0 0 0 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1101 17.9680 37.4866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3305 19.0148 38.0096 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3345 19.1115 39.4843 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5208 17.9554 40.1587 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 11 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 7 2 0 0 0 0 + 11 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 12 1 0 0 0 0 + 14 17 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 2 1 1 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 21 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 20 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 26 18 1 0 0 0 0 + 28 33 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 31 2 0 0 0 0 + 30 29 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 33 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 38 0 0 1 0 0 0 0 0999 V2000 + 4.1318 11.2436 42.7197 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0161 11.9355 42.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1590 11.5534 41.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9761 10.6687 42.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6350 10.0263 43.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5028 10.3239 44.0834 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.8589 10.7135 43.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2949 10.2138 45.3194 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3802 11.1619 46.2420 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3030 10.3239 46.6727 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3621 9.5810 45.5771 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4089 8.9006 43.8672 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.6155 8.4873 43.2309 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.1405 9.4362 42.3859 C 0 0 1 0 0 3 0 0 0 0 0 0 + 10.2887 9.1821 41.7640 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1648 10.2763 41.6799 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.2686 10.4972 40.4015 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2724 12.9874 41.4413 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.2209 12.7666 40.1486 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1655 13.6517 39.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7165 13.5662 38.1896 C 0 0 0 0 0 3 0 0 0 0 0 0 + 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39.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7411 13.2010 38.5361 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6527 13.0881 37.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2314 12.1140 36.3322 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2973 12.1105 35.0713 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4484 12.8207 34.3984 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8227 13.8464 35.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0297 14.0650 36.3444 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3062 10.4585 42.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5625 10.4153 40.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2361 10.9399 40.3653 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5393 9.8800 40.4706 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6923 9.7249 38.9890 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8265 9.4443 43.1154 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 3 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 1 0 0 0 + 17 18 1 0 0 0 0 + 19 17 1 0 0 0 0 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4470 14.2477 42.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5601 14.2177 43.4724 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3630 14.8661 44.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4860 14.5524 45.8760 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5085 15.2744 47.1472 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0211 16.2565 47.3222 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3574 16.4566 45.9595 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7521 15.8270 44.5252 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 4 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 3 1 1 0 0 0 + 5 2 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 7 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 12 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 9 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 18 1 1 0 0 0 + 20 28 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 26 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 23 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 35 2 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35.5812 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.9964 11.5964 36.4446 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3209 11.7600 36.9928 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 15 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 13 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 2 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 17 1 1 0 0 0 + 21 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 21 1 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 19 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 32 2 0 0 0 0 + 31 30 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 2 0 0 0 0 + 34 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 34 0 0 1 0 0 0 0 0999 V2000 + 3.9892 17.5818 40.4765 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8245 16.9695 39.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7467 17.4715 39.0504 C 0 0 0 0 0 1 0 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39.7290 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9978 11.6295 38.5420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5650 10.3256 38.1162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3259 9.8349 37.2994 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6227 10.7816 36.2140 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3295 12.3649 36.4356 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2417 11.8355 37.6276 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6918 12.7798 45.9493 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1260 12.3314 47.0623 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7280 11.6299 46.4521 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2376 11.1388 47.3391 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 6 0 0 0 + 5 29 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 6 27 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 8 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 17 1 0 0 0 0 + 17 12 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 6 0 0 0 + 19 10 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 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43.2592 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9606 13.5278 42.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7844 14.3876 42.5131 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5106 13.2348 40.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5438 13.4320 40.6139 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0544 13.1853 39.2873 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.1694 13.9391 38.6442 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.4600 14.2638 37.5847 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9900 15.0895 38.2125 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3827 12.0886 38.9114 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6533 11.9202 39.0285 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3084 12.7889 39.8418 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8233 13.3533 39.8442 N 0 0 0 0 0 1 0 0 0 0 0 0 + 6.6768 13.2368 39.2070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.6529 14.3612 39.8466 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.7054 15.1269 39.9767 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.5015 15.3060 38.3667 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5371 13.9111 37.5539 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4396 13.4583 38.3982 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9130 12.0358 44.8236 C 0 0 0 0 0 0 0 0 0 0 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9163 6.6829 40.2403 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4397 7.5089 39.2259 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9781 6.9853 38.2515 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 3 1 1 0 0 0 + 5 6 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 8 1 1 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 17 12 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 10 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 26 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 5 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 30 0 0 1 0 0 0 0 0999 V2000 + 9.4698 10.3015 42.1216 C 0 0 0 0 0 15 0 0 0 0 0 0 + 9.0707 12.1025 41.7402 N 0 0 0 0 0 1 0 0 0 0 0 0 + 8.3483 12.6294 41.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7139 11.4658 41.7406 O 0 0 0 0 0 0 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34.2201 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.2101 14.7790 36.2018 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7556 14.6230 38.1928 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9531 15.0665 40.3162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7056 15.2919 40.0952 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.2761 14.6771 41.0201 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.3933 14.6556 39.9093 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 1 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 6 0 0 0 + 8 19 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 6 0 0 0 + 11 17 1 1 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 6 0 0 0 + 13 16 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 17 12 1 0 0 0 0 + 19 10 1 0 0 0 0 + 19 18 1 1 0 0 0 + 20 9 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 25 2 0 0 0 0 + 24 23 1 0 0 0 0 + 26 20 1 0 0 0 0 + 27 6 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 3.4181 14.7757 45.9028 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8935 13.5872 45.3172 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2690 12.6444 46.1676 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6698 11.6774 45.3546 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6193 12.0314 44.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8820 11.1758 42.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9256 10.0900 43.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2424 11.5190 41.7741 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0717 10.8875 40.9214 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8032 11.8185 40.4261 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9743 12.2894 41.6157 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0533 13.2701 43.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5589 14.0210 42.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4361 15.2139 43.1268 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2046 13.4734 41.9936 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6119 14.2416 40.8412 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4466 14.8262 39.9853 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9428 15.8261 38.9334 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0994 15.6892 37.8911 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6279 16.4688 36.8508 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3171 16.7630 35.5972 C 0 0 0 0 0 2 0 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10.7880 44.9106 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7228 11.8850 44.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7462 13.1773 44.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6839 13.5226 45.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7877 14.0074 44.4928 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4843 15.2088 45.2103 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1709 15.1678 44.8585 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4072 13.6278 44.1699 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5030 11.4755 42.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9756 12.1822 41.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9919 13.4477 41.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7647 11.4254 40.7186 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0875 11.9308 39.6348 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5428 12.6502 39.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2880 14.0036 38.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6687 14.0947 37.4877 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0046 15.2949 36.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8002 15.9017 35.6650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2010 17.1416 35.3879 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7815 17.8155 36.2052 C 0 0 0 0 0 3 0 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34.1029 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2936 18.4890 33.7794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2526 17.4333 34.6613 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7605 15.4368 36.7593 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5425 15.0325 38.0858 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 11 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 5 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 1 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 21 2 0 0 0 0 + 27 20 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 3.3911 14.3548 46.3512 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9313 13.2571 45.4717 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4751 12.1842 45.8938 N 0 0 0 0 0 0 0 0 0 0 0 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17.2820 35.2113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7415 18.4929 35.8172 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2165 18.4296 37.0642 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0613 17.2286 37.6803 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0961 17.0208 39.0098 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7195 15.7411 39.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5899 14.7655 40.4091 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5373 13.8179 40.6711 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6456 12.9774 41.7579 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8854 13.5096 42.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8433 14.6988 42.9508 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1784 12.7651 44.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6621 11.5516 44.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8147 10.4872 43.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8392 9.5554 43.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1161 10.4503 42.1658 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3391 11.0680 42.1451 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.8463 10.0885 40.9010 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6957 9.4610 41.3795 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.7857 11.4059 45.5726 C 0 0 0 0 0 3 0 0 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42.5402 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2498 10.4110 43.8959 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7870 11.7233 44.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7371 12.0913 45.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2128 11.3969 46.1921 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3065 13.2354 45.8299 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8552 13.8416 45.5397 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8780 14.9150 47.0481 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3973 13.7510 47.2021 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5880 12.2312 42.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0241 13.4097 42.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4461 13.9520 43.1966 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9708 13.3336 41.3012 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4157 13.5251 40.2266 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3898 13.8712 40.0354 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7224 14.6081 38.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1026 15.4515 38.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8322 15.9052 37.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6421 16.8225 36.0587 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.2955 17.6442 35.9083 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6312 19.0659 35.2719 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6620 18.9584 34.1382 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9859 20.1276 32.8419 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3237 17.6401 33.8537 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4480 16.4853 34.7667 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8091 15.0041 37.0984 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9574 14.3425 38.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 11 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 5 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 1 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 6 0 0 0 + 24 23 1 0 0 0 0 + 26 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 21 1 0 0 0 0 + 28 20 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 1.6125 11.1991 39.6549 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6422 10.4619 39.4354 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7865 9.1320 39.3760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9908 8.8239 38.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7321 7.5581 38.7191 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9863 7.3180 38.4473 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3615 5.9185 38.6317 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0057 5.1771 38.0744 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6308 5.6691 38.0309 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8066 6.5139 38.6403 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6110 9.9896 38.5564 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6537 10.9665 38.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9711 12.4657 38.7304 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2683 13.0043 39.3997 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4801 12.5337 40.7072 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5340 12.5931 41.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4709 13.1117 41.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9575 11.9499 42.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7832 12.3433 44.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1485 13.5969 44.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7721 14.4789 43.9198 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0850 13.6904 45.9770 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.6559 14.6571 46.6659 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9853 13.9456 47.6658 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1909 12.6282 46.9009 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4697 11.2138 44.8876 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0638 10.3922 44.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7348 10.8307 43.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1018 9.9426 41.9725 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 1 0 0 0 0 + 11 4 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 2 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 28 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 26 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 25 1 0 0 0 0 + 22 24 1 0 0 0 0 + 24 23 1 6 0 0 0 + 25 24 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 3.5011 14.0870 45.8549 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7967 13.7473 44.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9410 14.2797 43.2333 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9866 13.5441 42.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7973 13.9073 41.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5860 12.9654 40.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6318 14.7149 40.5616 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5480 15.5692 40.9732 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5535 16.6449 39.6500 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0658 16.3670 38.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9871 15.0908 38.0731 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3479 14.5747 39.0389 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3012 12.3178 42.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3706 11.1811 42.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8548 10.2562 42.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9741 10.9334 41.0791 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0874 10.2020 40.2156 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7868 9.2938 39.8736 C 0 0 0 0 0 2 0 0 0 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13.0825 45.6995 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3452 13.4400 46.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4987 14.7135 46.9507 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2373 15.1380 46.7339 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1463 13.6420 45.9268 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1259 10.4560 44.8541 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1114 9.8017 43.7676 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6085 10.6838 42.9132 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5457 10.2149 41.4799 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0289 14.9217 37.5586 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9249 14.0802 37.6098 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 6 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 23 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 23 2 0 0 0 0 + 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7633 12.3888 39.1811 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1646 13.4535 39.8290 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1180 14.5838 38.7718 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3969 13.9016 37.6833 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.4222 14.3871 36.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7459 13.5704 35.3396 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7586 13.6839 33.9891 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6467 14.4252 33.5413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1989 15.7549 34.4942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1145 15.5089 35.9490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7683 12.5586 38.0031 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 8 1 0 0 0 0 + 12 5 2 0 0 0 0 + 12 2 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 28 1 0 0 0 0 + 21 20 1 0 0 0 0 + 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2.5343 14.7744 39.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7772 15.1717 41.0630 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5805 15.3150 41.6636 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3929 13.8769 42.5222 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6721 14.0190 43.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2689 15.0279 44.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2766 12.9475 44.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9068 11.8618 43.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0080 11.4535 42.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2575 11.7316 41.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0623 10.6590 42.1366 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6910 10.5597 40.8119 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3891 9.7127 41.3491 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9280 10.2378 42.7022 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3394 11.2063 45.0016 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9488 11.8063 46.1405 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3019 12.8331 45.7139 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7762 13.7148 46.7170 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 11 1 0 0 0 0 + 5 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10.7535 42.5381 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1083 9.3362 41.1913 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9170 9.3462 42.3031 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3165 13.2437 44.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1651 13.7768 42.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8589 14.8692 42.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2415 13.0684 41.9694 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5873 13.7744 40.6844 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5084 13.6183 39.8095 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0573 14.9411 39.1051 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.7033 15.2059 39.2564 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4784 15.6493 38.0202 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6725 16.1805 37.5936 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8771 17.0945 36.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4420 18.2479 36.8871 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3442 19.3212 35.9034 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8466 19.0650 34.6809 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2256 17.8871 34.4776 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2595 16.8851 35.5178 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6350 15.6242 38.1555 N 0 0 0 0 0 2 0 0 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0 + 5.3027 13.6698 45.7556 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4088 13.5792 45.7858 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8327 14.7916 46.2763 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7598 13.8606 45.7033 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4734 13.2986 45.2170 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7660 11.9932 43.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2998 12.8928 42.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7270 13.7967 42.7332 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1309 12.5414 41.0027 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9055 13.5821 40.1275 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8077 14.3922 39.9474 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8807 15.0234 38.5853 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.7410 14.3187 37.3422 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7945 15.7483 36.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8947 16.4964 37.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7743 17.5106 36.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0677 17.0985 35.7447 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.3736 17.5534 34.5515 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0068 18.9949 34.2353 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7640 19.3734 34.6731 C 0 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18.5604 36.4317 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4109 19.5568 35.5050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0028 19.3133 34.1370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4958 18.2338 33.7797 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3907 17.1904 34.6364 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8561 16.3251 38.1952 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4623 15.2110 38.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2813 15.0043 40.2585 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8812 14.7724 40.6061 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7294 13.6661 41.4981 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7624 13.9832 42.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2219 15.0965 43.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1250 13.0632 43.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5744 11.8631 43.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6217 11.0152 42.6399 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.8581 10.7233 42.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6229 10.8374 41.6652 N 0 0 1 0 0 0 0 0 0 0 0 0 + 5.5955 10.9939 41.6674 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.7826 10.0338 40.5674 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0071 9.8725 40.7364 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7956 11.4550 44.9810 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4904 12.3474 45.8155 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1033 13.3581 45.1026 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6624 14.5818 45.8387 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 18 28 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 26 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 1 0 0 0 + 22 25 1 1 0 0 0 + 22 23 1 0 0 0 0 + 22 20 1 0 0 0 0 + 23 24 1 1 0 0 0 + 23 20 1 0 0 0 0 + 23 21 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 27 2 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 0.2809 12.8396 37.5777 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.2278 13.8348 37.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1903 14.9962 37.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4210 15.7090 37.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6771 16.8901 36.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2015 17.0482 35.1749 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3029 18.2673 34.4314 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0283 19.2909 34.9267 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4527 19.2157 36.2789 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3247 17.9882 37.0800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9118 15.2975 38.3163 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2777 14.0623 38.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6497 13.1082 39.4964 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7916 12.8676 40.1192 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.8864 11.8482 39.1267 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9763 13.6984 39.8312 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1354 11.9972 41.1184 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1093 11.7405 41.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1271 12.2127 41.6499 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7719 10.6729 42.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9969 10.5837 44.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6020 11.2872 44.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2916 11.8125 45.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8291 10.9840 44.5726 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8390 10.8983 43.1790 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0331 9.5630 42.8117 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.1685 10.3978 43.9958 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6862 9.2170 44.1938 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4185 8.3565 43.1974 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5087 9.3649 42.1592 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3487 9.2255 41.2153 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 2 0 0 0 0 + 5 10 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 6 0 0 0 + 13 14 1 0 0 0 0 + 14 16 1 6 0 0 0 + 14 17 1 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 2 0 0 0 0 + 21 28 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 24 22 1 0 0 0 0 + 25 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 24 1 0 0 0 0 + 29 28 2 0 0 0 0 + 30 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12.7383 44.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7558 11.6375 43.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7821 11.3199 42.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7161 11.4418 41.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8471 10.6873 41.6408 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0444 10.3227 42.4515 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9210 9.5452 41.5770 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7372 8.9969 40.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9255 9.8542 39.6024 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4600 10.8175 40.3532 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2832 10.9081 44.6911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0425 11.5320 45.8433 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3682 12.5770 45.5299 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8149 13.4126 46.5896 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 11 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 1 0 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42.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4315 13.8938 42.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0738 12.6333 41.1460 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5648 13.4153 40.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1453 14.7342 40.1416 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2951 12.9225 39.9947 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1292 13.0929 38.7723 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4107 13.6533 37.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3805 14.8546 37.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7489 14.8560 35.9955 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.4826 16.0191 35.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3985 15.8011 33.7697 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1891 16.8396 32.9068 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2269 18.1346 33.2924 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4529 18.3330 34.5418 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5625 17.1293 35.3839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4582 13.5977 35.7877 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6104 12.8802 36.9953 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 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10.9795 43.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0774 10.8779 42.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7788 10.1102 43.1944 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1355 10.5069 43.7262 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9973 9.8121 42.9804 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7275 9.6169 42.0434 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9876 13.1578 44.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5103 13.8962 43.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6548 14.7232 43.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9908 13.5913 41.9686 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9058 14.4617 40.8394 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7150 14.9279 40.3833 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5287 15.4944 39.1411 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.4199 15.1212 38.4660 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7156 15.5915 37.0796 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7626 16.5270 37.2785 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0837 17.6190 36.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4656 17.7782 35.2633 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7940 18.8574 34.3806 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6044 19.7507 34.8028 C 0 0 0 0 0 3 0 0 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43.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2812 10.7549 43.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4939 10.4233 43.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8401 10.5724 41.9012 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3876 10.4552 41.6939 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2087 9.7028 40.2092 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.6077 9.7162 41.0321 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1898 12.7949 43.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8268 13.6131 42.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5661 14.7587 42.9445 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7904 13.1874 41.6953 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0663 14.2204 40.5672 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1660 15.3316 40.4173 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2802 15.3489 39.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3055 14.8898 38.6074 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1709 15.2372 36.8399 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6281 16.3324 37.2053 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9531 17.3381 36.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4281 17.3726 34.9676 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6567 18.5537 34.1706 C 0 0 0 0 0 3 0 0 0 0 0 0 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0 + 0.0469 15.4132 35.2271 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.5526 14.6544 36.2513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9761 14.7433 36.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7329 13.9046 37.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6175 14.3648 38.1383 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3598 13.5446 38.7954 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3340 13.8737 40.0248 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4910 12.5300 38.5223 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1700 11.4087 39.3345 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.1372 10.8190 39.7955 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0933 10.8977 40.7048 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3089 11.4201 41.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5370 12.0727 42.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3062 11.3453 42.8120 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.5217 12.1212 43.8401 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.4247 13.5208 44.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5367 14.0705 43.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3372 13.7941 45.5258 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5390 13.1529 46.5983 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3299 14.5954 47.3674 C 0 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31 30 1 0 0 0 0 + 31 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 34 0 0 1 0 0 0 0 0999 V2000 + 8.1340 12.3376 42.4571 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.9714 11.8594 43.2027 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9960 11.7713 44.7373 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6144 11.5259 45.0171 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9348 11.4419 43.9325 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4479 10.3514 43.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2537 9.9852 42.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2948 9.1804 44.3674 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2512 7.8500 44.0093 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4700 8.0037 45.7484 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7179 9.7924 45.8194 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5020 12.0973 42.9214 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.9785 12.6404 41.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7727 12.8148 41.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5789 13.3116 40.6954 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9563 13.4952 39.3384 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0420 13.3356 38.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8374 12.8654 38.3205 C 0 0 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45.2791 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 30 1 0 0 0 0 + 19 28 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 22 1 0 0 0 0 + 28 29 2 0 0 0 0 + 30 31 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 1.8728 12.4125 36.7938 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.7326 13.8043 37.4087 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.7348 15.0777 36.7708 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5721 15.7884 37.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0525 16.9901 36.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6031 18.0820 37.3007 C 0 0 0 0 0 3 0 0 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8124 10.9199 43.1475 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9698 10.9511 41.8603 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9791 11.7047 41.5255 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1711 12.1441 40.0211 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 1 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 6 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 26 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 19 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 + 29 18 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 6.4257 18.0713 38.2930 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7921 17.6268 38.2496 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.0191 18.1500 37.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0682 17.0617 37.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4700 17.3569 35.9238 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.3663 18.7215 35.4560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9421 18.8885 34.3903 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.3694 17.9155 33.8645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1203 16.5623 34.4723 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.3867 16.3249 35.7175 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8172 16.1093 37.9838 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3443 16.0356 38.2559 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4669 14.4578 38.8374 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7934 14.3517 40.1420 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8017 13.0670 40.7847 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7065 13.0426 42.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2000 13.9020 42.8149 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3702 11.9463 42.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7366 11.6445 44.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5456 12.3230 45.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3933 11.9109 46.1843 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4587 13.4157 45.6604 N 0 0 0 0 0 0 0 0 0 0 0 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OpenBabel12012218223D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 1.6645 15.1682 38.1520 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4819 14.0177 38.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2275 13.3691 39.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6465 12.4314 39.3103 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.9051 11.2392 38.8736 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.0104 11.1727 38.3122 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.0886 10.8878 37.8618 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.8449 9.8655 37.9988 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.5677 9.4928 38.9218 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1603 10.6156 39.3326 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3594 13.1460 39.7698 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3278 14.0056 39.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5956 14.3913 39.3350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4207 14.0971 39.9999 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5258 13.5010 41.1643 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1664 13.8698 42.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9999 14.9591 42.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7219 12.8443 43.2716 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.6481 11.5881 43.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9724 10.6740 42.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3350 10.8930 41.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9410 9.6132 42.2787 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1671 9.1451 43.5594 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.7993 9.2523 41.3911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.5468 9.5808 42.1029 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7690 10.2000 40.9815 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4972 11.4030 44.4735 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4100 12.2761 45.2277 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3657 13.1161 44.5279 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0190 14.3327 45.0780 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 2 0 0 0 0 + 2 11 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 3 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 1 0 0 0 + 18 19 1 0 0 0 0 + 18 29 1 0 0 0 0 + 19 27 2 0 0 0 0 + 20 22 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 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2.0027 15.6123 39.1141 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.1194 16.3806 38.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4826 15.8591 37.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3731 16.6530 35.8555 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.7571 16.6110 35.0595 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.9209 17.2541 33.7996 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3669 18.5134 33.7960 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7592 18.8138 34.8972 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8252 17.4078 35.4220 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.6368 14.6135 37.4786 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6984 14.6205 38.7399 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8625 13.4666 39.5097 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9054 12.9866 39.8513 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0755 12.2283 40.9508 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1125 12.8990 42.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8902 14.0301 42.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5669 12.1001 43.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7081 12.3938 44.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7556 13.6604 45.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7499 14.0688 46.0175 O 0 0 0 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14.3339 36.3847 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8461 10.5730 37.5633 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8199 9.2369 37.1146 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 30 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 29 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 6 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 21 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 15 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 14 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 6 0 0 0 + 26 8 1 0 0 0 0 + 28 6 1 0 0 0 0 + 28 26 1 0 0 0 0 + 30 29 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 5.0818 12.9991 38.8830 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8417 13.7546 38.2864 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3793 14.0763 37.0660 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9325 15.4120 37.1667 N 0 0 0 0 0 0 0 0 0 0 0 0 + 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38.6453 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1199 9.5766 40.6358 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7023 10.4581 40.2905 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2952 10.0609 39.0735 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5201 9.2770 38.9120 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7097 9.3232 39.8317 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 10 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 8 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 1 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 19 1 0 0 0 0 + 25 18 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 16 1 0 0 0 0 + 28 2 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 30 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 32 0 0 1 0 0 0 0 0999 V2000 + 3.4510 14.2605 45.8611 C 0 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9.5177 37.6327 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.5490 9.1078 38.4188 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.1216 8.3459 39.2032 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.3974 9.8095 39.3382 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4033 12.6957 37.4796 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6671 13.5924 37.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3286 14.4189 36.8340 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9064 12.3564 45.4822 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6382 11.7739 45.6244 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2263 10.9123 44.9088 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6038 11.8520 44.3450 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 28 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 3 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 5 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 18 19 1 1 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 1 0 0 0 + 19 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 18 1 0 0 0 0 + 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4.5305 10.0034 40.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6904 11.1474 42.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4324 12.1984 43.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8853 13.5238 43.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5067 13.8329 42.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6990 14.4050 44.1585 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9235 14.3221 45.6110 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4835 15.6360 45.8253 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3450 15.7608 44.2403 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7288 11.7820 44.7939 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2589 10.6170 44.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8036 9.8551 45.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1744 9.8076 45.6577 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4691 10.3392 47.0014 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4717 8.6336 45.6833 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2553 10.1588 43.4392 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7401 9.0052 43.0015 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 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17.8386 36.1850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3774 18.7211 36.9895 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5526 18.4306 38.2423 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3663 17.1533 38.5595 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 5 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 6 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 26 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 20 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 6 0 0 0 + 28 18 1 0 0 0 0 + 29 34 1 0 0 0 0 + 30 29 2 0 0 0 0 + 31 30 1 0 0 0 0 + 31 32 2 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 5.3494 9.7273 46.5714 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3975 9.4829 45.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2192 10.5995 44.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6273 11.7064 45.0423 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2456 12.8032 44.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8197 13.9694 44.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5328 14.2044 46.1865 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6799 14.9967 43.9383 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0877 15.0423 42.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4066 15.9174 41.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3977 13.7497 42.0187 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.7835 13.5144 40.5177 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4151 12.8992 39.7337 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.7732 11.7068 39.6299 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2579 11.8537 39.2425 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.0243 13.0204 38.5355 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7010 13.9719 38.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6211 15.2765 37.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2411 15.1847 36.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1533 14.6783 36.6086 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.7932 14.8281 35.2902 C 0 0 0 0 0 3 0 0 0 0 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39.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3018 14.0787 38.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1655 12.7488 38.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0010 12.2815 37.3390 C 0 0 0 0 0 3 0 0 0 0 0 0 + -1.3358 11.3473 37.3116 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.4864 10.3184 37.8535 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.8488 10.7016 38.2916 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.0627 12.0527 38.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0766 12.9811 39.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3482 12.9214 39.6046 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3230 12.3684 42.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5474 11.4370 41.6235 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7425 10.1402 41.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8962 9.1761 41.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3646 9.5536 39.9407 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.1292 9.8789 43.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9884 8.8649 43.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4875 8.7302 44.3258 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.7762 10.7241 44.3573 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3589 11.9265 44.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 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44.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3249 9.8222 45.5406 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1040 10.0723 46.8875 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1961 11.7767 45.0691 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6289 12.6181 44.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 1 6 0 0 0 + 7 5 1 0 0 0 0 + 7 21 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 20 2 0 0 0 0 + 14 19 1 0 0 0 0 + 14 13 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 9 1 0 0 0 0 + 21 30 2 0 0 0 0 + 22 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 6 0 0 0 + 23 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 29 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 30 3 1 0 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 3.8838 14.8558 46.3507 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5900 14.3591 45.4694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9323 14.0800 44.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7421 15.0600 43.1702 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0824 14.9749 41.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1539 15.6734 41.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2634 13.4981 41.3203 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3469 13.0538 39.8249 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0719 12.5457 39.2873 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.0000 11.4896 39.1275 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1164 11.4011 38.5933 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.4766 12.3904 37.8693 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2005 13.6846 38.0799 C 0 0 1 0 0 3 0 0 0 0 0 0 + 0.9495 15.0337 37.4822 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.3002 15.9372 38.1169 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.5501 16.3451 36.9479 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.1285 16.6614 35.6469 C 0 0 1 0 0 3 0 0 0 0 0 0 + -0.5885 17.8858 34.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1357 18.2812 34.8747 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.8112 16.2992 35.3787 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1814 15.4550 36.3191 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2109 13.8781 38.9501 C 0 0 0 0 0 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10.7729 44.2560 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7678 10.5635 44.6285 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.8034 10.7744 45.9409 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8826 10.3946 46.4083 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.0741 10.1582 45.7297 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0494 10.2869 44.5359 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8830 10.2406 43.8382 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2394 12.1355 42.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6920 10.9615 41.3202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2817 10.8674 40.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6159 9.8194 39.3189 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7236 9.0138 39.7571 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 21 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 19 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 1 6 0 0 0 + 11 9 1 0 0 0 0 + 13 12 1 6 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 13 1 0 0 0 0 + 19 11 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 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3.7225 16.1699 40.7058 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.6151 14.9843 40.1043 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.0620 13.2745 39.9355 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8661 13.9558 40.8518 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8690 12.7897 40.9665 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8216 12.3301 41.7792 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.4727 12.5155 42.6568 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.1569 13.4189 42.7885 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3543 12.3856 44.2437 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6256 11.3469 44.4974 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4673 11.4963 45.9437 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3500 10.7369 43.6668 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.9894 9.6698 43.8989 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6359 9.1801 43.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1410 8.0309 43.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5485 7.3161 44.7246 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.7312 9.7243 41.9255 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.3901 8.8560 41.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2688 9.4998 40.3264 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1362 10.6754 41.5112 C 0 0 0 0 0 3 0 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43.6372 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9033 12.1467 43.0592 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8917 12.4191 44.0900 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6856 12.1578 45.6102 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4545 13.1951 46.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1557 14.2666 45.9565 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 1 1 0 0 0 + 11 23 1 0 0 0 0 + 13 12 1 6 0 0 0 + 13 22 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 6 0 0 0 + 16 17 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 6 0 0 0 + 21 20 1 0 0 0 0 + 23 5 1 0 0 0 0 + 23 24 1 1 0 0 0 + 25 24 1 6 0 0 0 + 25 3 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 2.4520 14.7580 45.5010 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6042 15.0596 43.9439 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0999 14.0568 43.3549 C 0 0 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39.3473 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2103 12.0214 42.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1333 13.1219 41.5638 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1733 14.1631 41.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0365 15.1272 41.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0617 14.6231 39.7127 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 1 0 0 0 + 12 24 1 0 0 0 0 + 12 9 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 14 2 0 0 0 0 + 24 5 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 3 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 3.9631 14.4480 46.8138 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0389 13.6954 46.3939 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5174 13.4341 45.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7131 14.7312 44.2131 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1129 14.6141 42.8186 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4198 15.4257 41.6183 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2996 12.7668 42.0570 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8571 12.7687 40.8669 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2114 13.8451 40.6461 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1222 13.7663 40.4818 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.8064 15.3618 39.7462 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0704 16.0230 39.4184 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.2975 16.9022 38.8136 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4701 18.3583 39.8659 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7251 18.3019 39.9499 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2735 17.1595 39.6885 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2867 16.2191 40.0284 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6620 15.1552 40.6334 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.6075 12.0048 43.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9716 10.9623 42.6836 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6243 10.0995 43.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5454 9.2664 42.9741 O 0 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0 0 0 0 0 3 0 0 0 0 0 0 + 3.2067 15.6832 42.4860 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9026 14.4238 42.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8484 14.3742 43.3373 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6918 13.3797 43.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5308 13.2896 44.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6112 12.3482 42.2652 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.6948 11.4196 42.0241 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4398 10.1771 42.9699 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.6530 9.9280 44.3034 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2679 8.7428 44.9595 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1396 7.7422 44.0387 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.9106 6.4267 44.5249 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1400 5.3855 43.7665 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8067 5.6929 42.6221 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3834 7.0288 41.9897 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9867 7.9922 42.6974 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.1885 9.2024 42.0434 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5882 12.4019 41.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3084 11.4340 40.3348 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2529 11.6640 39.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1325 10.7484 38.9366 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2222 9.7872 38.6717 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5110 12.8413 39.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4039 13.0714 38.7764 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8561 14.2893 38.6156 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6966 13.7442 40.6369 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7647 13.5771 41.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 1 6 0 0 0 + 8 6 1 0 0 0 0 + 10 9 1 6 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 1 0 0 0 + 18 13 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 10 1 0 0 0 0 + 20 29 1 0 0 0 0 + 20 8 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 25 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 28 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 2 0 0 0 0 + 29 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 1.5574 14.3186 37.2517 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0156 12.9815 37.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6682 13.0035 38.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3703 14.1200 39.3551 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8716 14.1227 40.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3226 15.0959 41.1897 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5180 16.2768 40.4058 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9688 14.9283 42.6262 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8070 13.8096 43.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7275 13.7022 44.4057 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8474 12.7303 42.5462 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.5959 11.2378 43.0591 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0387 10.4892 43.2529 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.0035 10.0329 42.2149 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2696 9.8198 42.8306 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1934 9.4293 44.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1728 8.6582 44.6261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.2822 8.4868 46.0592 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6590 9.2200 46.6326 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6553 10.0620 46.3469 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2713 9.9574 44.9959 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.1438 10.5427 44.5791 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7541 12.8121 41.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5043 11.5745 40.3446 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9027 11.7670 39.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3410 11.0555 38.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9804 9.7246 38.8287 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 25 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 1 1 0 0 0 + 11 9 1 0 0 0 0 + 13 12 1 6 0 0 0 + 13 22 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 6 0 0 0 + 21 20 1 0 0 0 0 + 23 11 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 2.0890 13.3083 37.9356 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6519 12.1938 38.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4044 12.4919 39.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2878 13.6122 40.3500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6779 13.6189 41.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2914 14.6204 42.5660 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9577 15.9170 41.9712 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2007 14.3113 43.9291 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8392 13.3180 44.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8283 13.2117 45.6751 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4810 12.4100 43.6477 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.6103 11.6828 44.2414 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6545 10.3572 44.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5919 9.8118 44.9729 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5208 8.2948 45.2433 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4847 7.6218 44.6482 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5562 8.2508 44.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4842 7.4845 43.4062 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.3220 7.7563 42.4443 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3080 9.0301 42.2660 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5598 9.9248 42.8611 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6643 9.6129 43.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3128 12.5254 42.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7632 11.5862 41.2992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1683 11.4385 40.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3779 10.3583 39.1996 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5693 9.6709 39.5312 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 25 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 23 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 1 6 0 0 0 + 11 9 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 17 1 0 0 0 0 + 22 13 2 0 0 0 0 + 23 11 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 2.8193 15.0967 38.8249 C 0 0 0 0 0 1 0 0 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4201 14.6154 40.6800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7365 14.0906 41.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7519 14.6784 43.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5071 16.1536 43.1704 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8313 14.0103 44.2668 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1432 12.7613 44.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2305 12.1609 45.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1919 12.0950 43.0622 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.4320 10.5174 43.0132 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8435 10.1760 43.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6446 10.6032 42.2608 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0339 10.4427 42.8113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.2876 9.5148 43.8159 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4968 9.0502 44.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6514 8.0225 45.2207 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5705 7.6053 46.0836 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5750 8.3787 46.1553 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2679 8.9757 45.0137 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1964 9.4528 44.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0458 12.7125 41.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0133 11.9554 40.5794 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3238 12.5030 39.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8183 12.0230 38.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8446 10.6780 38.6253 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 1 1 0 0 0 + 11 9 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 22 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 17 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 5 1 0 0 0 0 + 23 11 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 3 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 2.4842 15.4055 38.6640 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4114 13.9354 38.7621 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0722 13.6491 39.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4766 12.7759 41.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4024 11.5594 40.5840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1113 11.7208 39.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6784 10.6987 38.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7086 9.4849 39.0808 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 27 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 9 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 23 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 1 0 0 0 + 20 19 1 0 0 0 0 + 23 20 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 11 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 29 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 5.9123 7.3793 38.1122 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.6505 7.1243 39.1548 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2348 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42.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1069 4.9196 42.8951 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1399 4.1325 42.3216 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.0600 6.9140 41.1987 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9619 8.4440 41.3800 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3060 9.0280 42.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1613 9.7688 42.3643 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6650 12.4296 42.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5056 11.6382 40.9189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1553 12.0339 39.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8229 11.2807 38.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5629 9.9534 39.1688 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1136 13.4636 39.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0334 13.8955 38.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8538 15.2157 38.2465 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4514 14.3263 40.6421 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6793 13.8154 41.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 8 1 1 0 0 0 + 7 5 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 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44.5297 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7319 7.4017 45.8524 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4397 8.4917 46.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5384 8.0486 47.6605 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3857 9.7124 45.9693 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2264 9.6591 44.5971 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.5947 10.6639 44.0969 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5704 10.5535 42.8305 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8633 11.1676 42.8776 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9401 12.5581 42.7274 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7200 13.5973 43.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7653 13.3607 44.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5781 14.7277 43.4171 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7270 14.9816 42.0593 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0131 16.3645 41.5221 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5966 14.0602 41.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1442 14.1628 39.8062 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7245 13.0825 39.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9248 13.1258 37.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9110 14.3968 37.4650 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9673 11.8183 39.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4428 10.7483 38.6057 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4122 9.6287 38.5481 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7201 11.6743 40.2832 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7863 12.7565 41.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 13 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 6 0 0 0 + 5 11 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 8 1 0 0 0 0 + 11 12 1 6 0 0 0 + 11 10 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 16 1 0 0 0 0 + 19 20 1 6 0 0 0 + 19 18 1 0 0 0 0 + 21 30 1 0 0 0 0 + 21 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 26 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 29 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 35 0 0 1 0 0 0 0 0999 V2000 + 3.3923 18.0644 43.5190 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1547 16.8332 43.4489 C 0 0 0 0 0 3 0 0 0 0 0 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41.2517 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7595 10.0929 42.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3725 9.5821 43.5462 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2196 10.0098 44.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6606 9.5580 45.9801 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4130 9.9365 47.1604 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0156 11.1983 47.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9372 11.7230 48.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5957 12.9155 48.7448 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5389 11.6451 46.4258 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6334 10.9876 45.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6352 11.3523 44.3617 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0213 10.9677 43.0112 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.3621 12.3413 42.1255 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1040 13.2609 42.2335 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7184 14.4478 43.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7800 14.4085 44.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3481 15.4423 42.4874 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4056 15.4601 41.1708 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4147 16.7728 40.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 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38.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9954 8.8104 37.8866 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 37 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 11 1 0 0 0 0 + 15 8 1 0 0 0 0 + 15 16 1 1 0 0 0 + 17 16 1 6 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 23 1 0 0 0 0 + 25 21 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 2 0 0 0 0 + 28 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 33 2 0 0 0 0 + 30 27 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 31 1 0 0 0 0 + 33 34 1 0 0 0 0 + 34 17 1 0 0 0 0 + 34 25 2 0 0 0 0 + 35 15 1 0 0 0 0 + 36 6 1 0 0 0 0 + 36 35 1 0 0 0 0 + 37 36 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 35 37 0 0 1 0 0 0 0 0999 V2000 + 5.0122 12.2688 48.3358 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9802 11.8356 47.1096 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3349 10.6772 46.3107 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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46.9720 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2636 12.3027 45.7023 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7935 11.5613 44.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6205 10.5731 45.1312 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0583 9.6301 44.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6572 8.4808 44.5647 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8115 7.3841 43.8039 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5709 7.5538 42.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8448 6.4703 41.7151 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3032 5.2503 42.5105 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.4029 8.8137 41.9841 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9212 9.7945 42.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1600 10.8170 42.4650 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3574 11.6026 43.4125 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1449 12.2081 42.7674 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3485 12.9188 41.6073 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8942 14.2617 42.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1536 14.6057 43.2814 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7987 15.1665 41.2117 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3939 14.7623 39.9618 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6318 15.7023 39.2378 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6811 16.5969 39.4598 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1430 18.1659 38.9898 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.2033 18.9559 39.1399 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6036 17.9400 37.9073 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3005 13.5791 39.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9558 13.1120 37.9839 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4775 12.0571 37.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6896 11.3860 35.9596 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0405 11.4756 35.3482 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6002 11.2122 38.3015 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3137 10.8162 37.3112 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8653 9.4375 38.1896 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2312 11.4700 39.5686 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3791 12.6435 40.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 9 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 6 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 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43.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1698 8.3330 44.3691 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7351 8.5388 45.4286 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.6630 9.1113 42.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0674 7.9155 42.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3813 7.2656 41.2937 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1989 9.9797 41.5331 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8004 11.3587 42.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 15 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 13 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 10 8 1 0 0 0 0 + 12 7 1 0 0 0 0 + 12 6 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 1 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 1 1 0 0 0 + 18 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 1 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 27 2 0 0 0 0 + 26 24 2 0 0 0 0 + 28 21 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 29 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 1 0 0 0 0 + 33 30 1 0 0 0 0 + 34 33 1 0 0 0 0 + 35 34 1 0 0 0 0 + 36 37 1 0 0 0 0 + 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0 1 0 0 0 0 0999 V2000 + 2.1184 16.8001 46.0964 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5222 15.9742 45.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0611 15.0641 44.7550 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1682 14.5903 43.5369 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9247 14.6225 42.0815 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6517 13.2691 41.3111 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1552 13.5170 40.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4533 12.6230 41.8739 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8202 11.3301 41.7670 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8437 10.7881 41.6912 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.6390 11.0241 40.8762 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9656 10.4828 41.8236 C 0 0 2 0 0 3 0 0 0 0 0 0 + 9.2669 10.4634 40.3967 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.8818 9.6732 39.7555 C 0 0 2 0 0 3 0 0 0 0 0 0 + 9.5893 8.1775 40.9916 C 0 0 2 0 0 3 0 0 0 0 0 0 + 8.9411 8.4407 42.4177 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1001 9.2907 42.1944 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.9556 8.5911 41.9874 N 0 0 1 0 0 0 0 0 0 0 0 0 + 6.1473 9.8636 41.6248 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.1687 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15.2611 41.1373 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8663 16.3178 40.8723 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3212 17.6071 41.8499 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3769 15.1441 42.5552 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9041 14.1070 43.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 6 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 12 1 1 0 0 0 + 14 25 1 1 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 1 0 0 0 + 16 17 1 0 0 0 0 + 17 12 1 0 0 0 0 + 17 18 1 6 0 0 0 + 18 19 1 0 0 0 0 + 19 10 1 0 0 0 0 + 19 22 1 1 0 0 0 + 20 10 1 0 0 0 0 + 21 20 2 0 0 0 0 + 23 15 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 8 1 0 0 0 0 + 26 35 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 1 0 0 0 + 28 27 1 0 0 0 0 + 28 31 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 32 1 1 0 0 0 + 31 34 1 0 0 0 0 + 32 33 1 0 0 0 0 + 34 35 1 0 0 0 0 + 35 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 35 35 0 0 1 0 0 0 0 0999 V2000 + 3.8226 14.5071 47.3907 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6292 14.1858 46.0528 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1305 14.5766 45.2949 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2420 14.1446 43.8636 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4512 14.0172 43.4719 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3176 13.1783 42.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6674 11.8096 42.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1188 13.1016 41.7886 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4776 11.6061 40.9441 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1210 10.0511 40.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8730 9.9364 40.5098 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0397 9.0764 39.1779 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.0150 9.0021 38.2524 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.7978 9.3254 37.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1798 9.4435 37.4338 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3878 9.7172 37.8280 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7746 9.0665 38.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2555 8.2060 39.3242 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7280 9.1757 40.3123 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2520 8.8822 40.7479 N 0 0 0 0 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40.3898 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9731 11.8502 39.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3498 11.0885 38.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7612 9.6816 38.5727 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8376 13.2531 39.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2944 13.6373 38.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2175 14.8958 37.9475 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3874 14.1575 40.1843 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7680 13.6944 41.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 1 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 1 1 0 0 0 + 8 6 1 0 0 0 0 + 10 9 1 1 0 0 0 + 10 20 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 6 0 0 0 + 19 18 1 0 0 0 0 + 21 8 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 26 23 2 0 0 0 0 + 26 29 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 21 1 0 0 0 0 + 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43.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1769 10.0320 42.2613 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2969 10.7109 41.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0614 10.5520 40.2234 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9730 9.7166 39.5653 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9148 10.0468 38.4361 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3192 13.6192 40.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9741 12.4781 39.1475 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7863 12.7418 37.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5696 11.8512 36.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4470 10.5410 37.4357 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6042 14.1594 37.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3019 14.4086 36.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2142 15.7806 35.9807 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0710 15.2357 38.4721 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4444 15.0129 39.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 1 1 0 0 0 + 8 6 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 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45.1435 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8290 11.5296 46.0649 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2852 12.7031 45.7109 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8324 13.6544 46.7205 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1680 13.0012 44.3462 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6951 14.0807 43.7111 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8877 13.7678 42.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8685 14.7518 41.3870 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6535 14.9145 40.8235 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7332 15.4554 39.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0880 14.7321 38.4670 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1960 15.5455 37.4834 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9303 16.6887 37.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2136 16.6196 39.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9930 17.5567 36.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4193 18.8751 36.7180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3101 19.4567 35.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1730 20.3935 35.0532 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5485 18.8069 34.3439 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9650 17.5553 34.5296 C 0 0 0 0 0 3 0 0 0 0 0 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O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1910 19.2468 35.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4208 18.5512 34.2388 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8546 17.3182 34.4119 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1845 16.6396 35.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8338 17.2977 36.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2908 18.6496 36.5441 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7431 16.4067 37.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0267 16.3398 38.9768 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6403 15.1590 39.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7064 14.4711 40.5371 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1097 14.0349 40.7791 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0296 13.1561 41.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9489 13.7235 43.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2540 12.8012 43.9538 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.2938 12.8327 45.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0573 14.0941 46.1275 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7553 11.8300 46.1135 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1329 10.7265 45.3976 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0829 10.6027 44.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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41.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1596 13.6805 39.7232 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2912 15.2629 39.7053 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8657 15.8415 38.4571 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.7446 15.6441 37.6977 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1363 16.2820 36.5349 N 0 0 2 0 0 0 0 0 0 0 0 0 + 3.0207 17.1732 36.8614 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6378 16.7616 37.9179 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0444 18.3076 35.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6554 19.4591 35.8989 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8851 20.1837 34.5826 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0572 19.7480 33.5693 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2358 18.6885 33.7372 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3483 17.9241 34.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7410 16.5599 35.0752 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7065 13.9490 42.2449 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0479 13.2278 43.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0190 13.5668 44.6175 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 4 1 0 0 0 0 + 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37.4114 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7549 15.5620 36.2746 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4064 15.2450 34.9639 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5750 16.6538 36.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7306 17.7970 35.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3597 17.8687 34.3674 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5933 18.9872 33.5552 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4506 19.8980 33.9320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7680 19.9770 35.3032 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2751 18.9771 36.2148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8533 16.5044 37.7952 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3606 14.0831 42.4355 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9839 13.1990 43.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 17 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 24 2 0 0 0 0 + 18 23 1 0 0 0 0 + 18 17 1 0 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15.2896 35.9494 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6228 16.2806 36.9449 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8588 17.4073 36.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5178 18.5659 36.6202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8513 19.6413 35.7308 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2790 19.5594 34.3547 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4549 18.6487 34.0333 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1837 17.6291 34.9432 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2431 16.0036 38.0435 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3232 12.3873 41.7698 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5535 12.2319 43.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 6 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 1 0 0 0 + 17 15 1 0 0 0 0 + 17 24 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 18 2 0 0 0 0 + 24 13 1 0 0 0 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2.5244 18.6198 33.6992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2429 19.6952 34.1204 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6018 19.8243 35.4582 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1426 18.7660 36.3944 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0422 16.1513 37.8674 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4245 14.4764 42.8008 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8112 13.5847 43.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 22 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 12 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 3.7284 14.8678 45.5248 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9558 13.5560 44.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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43.3969 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.5628 9.6365 42.3841 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6734 11.8472 42.9322 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2678 12.1655 41.6656 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0980 13.4926 41.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0692 14.4079 40.6776 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9135 14.9736 40.4561 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4846 15.1662 39.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5389 14.4867 38.3310 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5836 15.2078 37.2207 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6404 15.0214 36.2495 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5018 16.2601 37.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7468 17.2561 36.4746 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3344 18.5328 36.9452 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3291 19.4506 35.7090 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5728 19.0126 34.6687 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0573 17.3381 34.8723 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1069 16.1912 38.5157 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1566 13.9784 43.0884 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4873 12.9340 43.7890 C 0 0 0 0 0 0 0 0 0 0 0 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15.1513 45.8212 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.7688 16.5896 45.5792 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5366 14.5041 44.6634 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3449 14.8328 43.4772 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7778 13.9802 42.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6984 13.8607 41.2970 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6108 13.2661 40.5278 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9294 13.2550 39.1379 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8989 14.7634 38.5605 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5944 14.0061 37.1897 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3046 12.8891 37.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3516 12.6817 35.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3314 11.8701 35.1224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3080 11.5896 33.9080 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1172 12.2057 33.8137 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9615 12.8934 35.2937 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8149 12.7813 38.3541 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1800 12.8334 43.4998 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1104 13.2980 44.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 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2.7935 16.8079 36.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0156 17.9844 36.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6520 19.1264 36.5593 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8096 19.8997 35.3341 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1740 19.3192 34.4077 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7349 18.0810 34.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0263 16.6651 38.2453 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0342 12.6153 41.6976 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3441 12.4927 42.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 16 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 22 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 17 1 0 0 0 0 + 22 12 1 0 0 0 0 + 23 9 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 + 24 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 4.9919 10.0801 42.8255 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9771 11.2042 43.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1281 11.1128 45.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6142 12.0982 45.8458 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1250 13.2407 45.3775 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6820 14.3056 46.2942 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0514 13.4120 43.9767 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6019 14.4238 43.2303 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7953 13.9866 42.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7510 14.7878 40.8862 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4062 14.5082 39.7866 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8220 15.3242 38.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7752 14.9113 38.0852 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7895 15.7586 37.0603 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7996 16.7313 37.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0382 17.9365 36.3424 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7827 19.0654 36.7644 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9818 20.1353 35.3786 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7742 19.2540 34.6443 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3453 18.1487 35.2444 N 0 0 0 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46.2565 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4953 12.2969 45.8564 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1336 13.3334 46.8110 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4110 12.5732 44.5004 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9843 13.6119 43.8318 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1217 13.2780 42.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7718 14.1016 41.4824 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7316 13.5383 40.2235 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2117 14.3417 39.2301 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.2588 13.8930 38.5294 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9570 15.0733 37.7145 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9541 15.9607 37.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0174 17.0863 36.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5723 18.1996 37.3727 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5088 19.2358 36.3899 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8445 19.0634 35.3901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2751 17.2547 35.5282 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6026 15.5736 38.7637 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4744 12.0549 42.3724 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7781 11.6230 43.5533 C 0 0 0 0 0 0 0 0 0 0 0 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45.7943 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7226 11.4435 45.0953 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8324 11.3621 43.7715 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.4778 10.2609 43.0870 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3176 12.4023 42.9976 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9910 12.4918 41.6853 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7201 13.8092 41.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8583 14.5220 40.3554 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3416 14.5910 39.4805 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6973 15.3585 38.5463 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.5021 15.0343 37.9891 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7562 15.7902 36.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7303 16.7896 37.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8861 17.9306 36.2118 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3724 17.9522 35.0021 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7746 19.1530 34.3679 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3807 19.9971 35.2022 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4841 19.3294 36.7798 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2084 16.5712 38.1990 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6139 14.4213 42.7537 N 0 0 0 0 0 2 0 0 0 0 0 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41.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7695 14.8167 40.5551 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6538 14.9847 39.9498 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5867 15.5245 38.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7815 14.9303 37.7543 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8970 15.7726 36.7252 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7647 16.8260 37.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9885 18.1014 36.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5534 18.2908 34.8677 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0646 19.5632 34.5449 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7170 20.1069 35.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5613 19.1986 36.6797 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0632 16.6824 38.3154 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5663 14.6762 42.9623 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8680 13.7299 43.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 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37.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1074 18.0132 36.2897 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8307 19.1764 36.6702 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9035 19.9379 35.4108 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0381 19.3734 34.5889 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5196 18.2698 35.1629 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3952 16.6060 38.2627 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6204 14.5326 43.0740 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9282 13.5598 43.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 21 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 1 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 12 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 4.1992 20.0563 35.6554 C 0 0 0 0 0 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S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9667 13.8903 38.7682 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9619 13.8372 37.4730 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9786 14.9229 37.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5464 14.9144 35.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3037 14.0132 34.8134 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2435 13.9390 33.4695 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1076 15.0835 33.2824 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.5896 16.0770 34.3064 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.7928 15.6134 35.4896 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7323 15.5361 38.2123 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4046 15.1450 39.1511 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7420 15.6346 40.3629 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7799 13.5179 41.8839 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8714 13.5712 43.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8304 14.7016 44.0182 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 11 1 0 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13.2479 42.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3353 13.4335 44.3032 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 30 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 29 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 13 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 11 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 1 1 0 0 0 + 24 25 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 28 23 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 2 0 0 0 0 + 31 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + 2.7910 17.0621 44.5576 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1746 15.8766 43.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9886 15.4135 44.0296 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2838 14.3150 43.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1605 13.9254 43.8179 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0632 13.8445 42.4337 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2985 12.6933 41.7798 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1215 12.5489 40.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5047 11.4720 40.6144 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3840 10.4671 42.9096 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6367 9.1767 41.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6112 9.2768 40.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3348 8.4628 40.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7655 8.2924 38.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1436 7.6608 38.7305 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.5956 7.2212 37.6048 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.0864 7.6866 36.6013 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9046 8.4006 36.6622 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2906 8.7539 38.0145 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6521 7.7833 41.4974 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1829 8.3324 42.5172 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3026 7.9700 43.7997 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9389 8.8596 44.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7780 9.5269 45.6884 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5444 13.6372 40.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5527 14.3755 41.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8673 15.3091 42.3998 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 20 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 3 0 0 0 0 + 25 8 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 26 6 1 0 0 0 0 + 27 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 3.9471 14.0699 47.9112 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0081 13.4429 46.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6441 12.1560 46.2921 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6715 11.7713 44.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3465 10.6309 44.5705 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1653 12.5469 44.0824 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9911 12.4716 42.7854 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5263 13.5386 42.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1452 14.2325 41.0002 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0868 12.9134 39.8493 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3805 13.7428 38.5113 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8807 14.9243 38.2424 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5257 15.1852 36.9508 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7384 16.4971 36.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2259 16.6547 35.0334 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4106 17.8470 34.3895 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8633 18.9189 35.0731 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2667 18.7892 36.3916 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2142 17.5299 36.9559 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9237 14.0879 36.3997 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9578 13.1396 37.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3496 11.8620 37.2865 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8133 10.8521 36.8646 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.0754 9.7441 36.1501 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4561 8.5585 36.6598 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5306 8.1628 37.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1407 9.1904 38.0624 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7711 10.3126 37.7720 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3424 14.4009 43.2402 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6791 13.7465 44.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5809 14.2204 45.5854 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 29 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 13 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 11 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 28 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 31 1 0 0 0 0 + 31 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 4.3468 12.0729 47.2183 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3202 12.3739 45.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5254 11.3885 44.7494 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4295 11.7313 43.4398 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5200 10.7998 42.3996 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1473 13.0340 43.0988 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0452 13.5876 41.9023 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0278 14.8518 42.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1685 16.0473 40.9260 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3168 15.3524 39.6018 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3366 15.3347 38.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2747 16.1180 37.4949 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2285 15.7294 36.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0804 16.3942 35.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9436 16.1310 34.7410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.7128 16.8216 33.5640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6085 18.0424 33.1363 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3441 18.4916 34.0146 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5215 17.6532 35.1333 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7685 14.5650 37.1913 C 0 0 0 0 0 3 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4834 11.1146 42.2246 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1996 12.8913 42.9872 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9392 13.5261 41.8159 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1329 14.4930 42.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2508 15.1459 40.8471 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4468 15.1378 39.5505 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9053 15.7316 38.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2338 16.8780 37.8294 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7124 16.8865 36.5417 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.8887 18.0120 35.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4304 19.1819 36.0284 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8336 20.0550 34.9998 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1804 19.9032 33.6813 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3942 18.9412 33.3981 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2735 17.8946 34.3050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9164 15.7565 36.3334 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0307 15.0713 37.5128 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8490 14.5610 43.4506 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6214 13.5817 43.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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5.7915 9.5594 39.6649 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2632 9.9017 40.8999 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5308 10.5902 43.6085 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8966 11.1120 44.9607 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9618 11.8245 46.1607 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9431 13.4035 45.6355 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9553 13.5829 44.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1250 13.4503 42.9227 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9715 13.7006 41.9447 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8323 13.7401 40.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5357 13.3305 40.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7165 14.1062 40.4400 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4727 12.1641 40.2201 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5161 13.4318 38.6647 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8523 14.2301 39.9737 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9172 14.7684 40.7356 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0132 14.5640 41.8219 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1225 14.1498 42.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0160 13.9453 43.8174 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 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8.5402 40.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2466 7.3243 40.7473 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3910 6.3744 41.8243 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5791 5.2904 40.7629 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0064 5.2107 39.4831 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1166 6.0939 39.5247 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1847 7.2967 40.0131 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9434 8.6870 41.7144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5129 9.9020 41.2884 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1933 10.4216 42.2726 C 0 0 0 0 0 3 0 0 0 0 0 0 + 9.5933 9.6756 42.3595 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.5499 10.6646 43.4940 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1503 12.9486 41.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3801 12.9614 42.8053 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.0772 13.0101 43.9441 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 27 1 0 0 0 0 + 4 3 1 1 0 0 0 + 6 26 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 25 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 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16.8280 35.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7959 18.2458 35.7815 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7282 19.0525 34.6578 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1726 18.4430 33.5854 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9431 17.0732 33.6188 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.0503 16.4314 32.4063 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8992 16.3631 34.8349 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4025 14.8411 37.4003 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9233 14.6029 38.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2125 13.3396 39.2474 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6178 14.9582 43.9434 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8878 13.7809 44.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0135 13.3440 45.7253 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 1 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 21 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 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10.0991 42.3338 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1004 10.9637 41.2863 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2517 12.2304 41.8130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2933 13.2947 41.4122 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1633 13.4470 39.9103 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4165 14.4593 42.1124 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4079 14.1597 43.7075 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1843 15.1924 44.7130 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5548 13.3932 43.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3148 12.1943 42.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9472 10.8275 43.4007 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 3 1 0 0 0 0 + 7 8 3 0 0 0 0 + 10 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 15 1 0 0 0 0 + 13 12 1 6 0 0 0 + 13 6 1 0 0 0 0 + 13 9 1 0 0 0 0 + 13 3 1 0 0 0 0 + 14 9 1 0 0 0 0 + 16 10 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 25 1 0 0 0 0 + 19 20 1 1 0 0 0 + 19 18 1 0 0 0 0 + 19 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 1 0 0 0 + 24 22 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 2.8580 16.2038 44.4868 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5742 15.0521 43.7015 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5048 15.3291 41.7236 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4506 14.0037 41.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0177 13.6809 40.3098 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4304 12.8916 42.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0047 11.6874 42.1522 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6967 11.3603 43.5540 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.4888 10.7082 44.4433 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3974 9.9148 45.1673 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0811 8.6231 44.0982 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.5124 8.7472 42.9991 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5365 7.3794 42.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6896 6.9257 41.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8822 5.6387 40.7973 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.0464 5.0578 39.7197 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.8473 5.6966 38.4409 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1213 7.5426 38.8468 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.9505 7.9049 39.9962 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.3426 6.5940 43.4808 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3638 7.3846 44.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2650 6.8663 45.7649 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8151 12.1076 44.0273 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8828 13.2500 43.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3272 14.3636 43.6842 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 9 1 1 0 0 0 + 9 10 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 20 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 4.6134 11.7938 46.6214 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6590 12.0672 45.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2943 11.1563 44.2506 C 0 0 0 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13.9596 42.4355 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8544 13.1432 43.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0032 13.0352 44.6035 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 23 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 13 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 11 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 4.0185 19.6578 33.8846 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0016 19.7109 33.6836 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3278 18.6285 34.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1185 18.2478 33.4825 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.4948 17.0475 33.8509 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.0345 16.1844 34.8678 C 0 0 0 0 0 3 0 0 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37.7126 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6822 17.7964 35.2451 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 1 6 0 0 0 + 8 9 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 6 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 1 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 19 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 22 1 0 0 0 0 + 24 17 1 0 0 0 0 + 25 15 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 12 1 0 0 0 0 + 27 7 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 4.4150 12.1518 46.9982 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3950 12.4881 45.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7954 13.4877 45.4227 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6703 14.0308 44.2720 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3783 13.4642 42.9411 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2433 14.0100 41.7700 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9622 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0 0 0 0 0 0 + 2.9397 16.7354 36.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7226 18.0158 36.9911 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6668 19.1163 36.0902 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7359 18.9083 35.0270 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1891 19.9971 34.1709 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6024 17.3317 34.5145 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9265 16.3733 35.5435 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2822 14.8009 37.7115 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3174 14.2277 38.8927 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2411 13.3195 39.4864 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4588 12.3745 42.1466 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8360 11.8044 43.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7533 10.8797 43.4993 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 1 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 21 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 1 0 0 0 + 17 16 1 0 0 0 0 + 19 17 1 0 0 0 0 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0 0999 V2000 + 3.1682 14.0898 46.5125 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7503 13.1409 45.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3440 12.2372 46.1765 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9646 11.1237 45.4221 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1240 11.2631 44.1452 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3666 12.2726 43.4998 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2862 12.5631 42.1762 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3626 13.5169 42.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6099 13.9814 40.9099 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6286 14.6169 40.0062 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1511 13.6264 38.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8855 12.7571 38.4694 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4493 12.6836 37.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5050 11.7031 36.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9595 11.7925 35.5765 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8868 11.2150 35.0138 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5091 10.0207 35.6791 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9140 9.7470 36.9609 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9101 10.5929 37.4530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9478 13.5215 36.5942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0721 14.0238 37.3964 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9936 14.5919 36.7300 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0149 13.8846 43.3146 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7024 13.1807 44.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 24 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 23 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 13 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 11 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 6.5337 9.5643 44.8761 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.7844 10.7691 44.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2504 11.4491 45.8725 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5191 12.5070 45.6769 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.0384 13.3046 46.8074 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2573 12.8808 44.3465 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4020 13.8088 43.9439 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4841 13.7419 42.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3077 14.6356 41.7485 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3003 13.7755 40.2836 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0140 14.6253 39.1290 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.4287 15.5716 38.4041 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2489 15.7087 37.3058 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9547 16.5961 36.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0118 16.1741 35.0910 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7699 16.8745 33.9542 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6458 18.5134 34.2121 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6205 18.8809 35.3110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8528 18.0350 36.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1527 18.2955 37.4507 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0374 14.6281 37.4612 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1494 14.2265 38.7390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0540 13.4066 39.4013 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2905 12.7395 42.1555 N 0 0 0 0 0 2 0 0 0 0 0 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3 0 0 0 0 0 0 + 3.8400 12.9050 41.3415 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9848 12.9211 42.8119 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5994 11.4658 43.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8864 10.4927 42.5523 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5058 9.5542 43.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0848 8.2871 42.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1095 8.0212 41.5283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6009 6.7983 41.0804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1651 5.9182 42.0313 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.1078 6.1853 43.3358 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6455 7.4142 43.7885 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4761 9.9536 44.6714 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9649 11.1721 44.6251 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1597 12.0333 45.7785 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3383 12.6226 46.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5799 13.7714 46.1072 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5815 12.1318 47.1769 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5727 15.6245 40.9435 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4813 16.1879 39.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6291 17.4880 39.3831 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8.5856 38.2751 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.0656 8.3801 37.2375 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8133 7.7232 38.0432 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8525 9.4178 37.9395 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9007 10.9837 39.7114 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6992 11.8153 40.8898 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9174 12.8543 41.0864 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4582 13.9758 41.3694 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4874 14.6057 42.9055 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1288 15.3198 43.9015 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1595 15.0206 44.7918 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8988 15.3942 46.2104 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1847 14.7544 47.3868 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6422 13.8090 47.3461 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6403 13.7441 46.1592 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3063 14.4353 44.6451 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5498 14.1231 43.6692 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 7 1 0 0 0 0 + 11 7 1 0 0 0 0 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12.3610 39.1113 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3698 11.5669 39.9906 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9679 12.4649 41.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5465 12.7131 41.7565 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6334 12.2210 42.8942 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1660 11.3974 43.2531 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2640 11.0226 44.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8800 9.8619 45.0295 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7122 11.8768 45.6914 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2766 12.7261 45.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0448 13.6269 46.1527 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1945 12.7476 43.8087 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8782 13.0500 43.1378 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0846 13.7045 37.3587 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 6 0 0 0 + 9 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 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3.6856 13.3509 40.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3386 14.3161 41.4155 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5702 13.9734 42.7057 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2387 14.7797 43.8287 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2157 14.4596 45.0513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9569 13.3336 45.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9917 13.0379 46.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9098 12.9145 47.8783 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3612 12.4762 44.2365 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1204 12.8363 42.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1367 12.4060 41.7083 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 5 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 25 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 24 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 3 0 0 0 0 + 23 20 2 0 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7318 12.3809 43.4755 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.4673 11.2782 43.7086 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6043 10.8707 44.9481 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9031 11.5303 46.1456 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2277 12.4346 45.8960 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1740 12.9581 44.6067 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3690 13.8412 44.2337 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 4 12 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 5 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 6 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 6 0 0 0 + 18 23 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 4.9509 10.1079 45.3402 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.1005 10.3832 44.8708 N 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13.6622 42.2263 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0080 13.5539 43.4692 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 2 1 0 0 0 0 + 12 1 1 1 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 17 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 25 0 0 1 0 0 0 0 0999 V2000 + 3.0262 12.7872 40.7986 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9993 13.2052 41.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8563 14.1899 41.2709 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7670 14.4218 42.0075 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9609 13.4970 43.0312 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8744 12.6128 43.3866 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.9606 11.7463 44.4152 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8768 11.3706 44.5111 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4906 10.7136 45.8210 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9554 9.9870 45.0339 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9049 8.8962 43.9440 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6942 8.7975 42.2897 N 0 0 0 0 0 1 0 0 0 0 0 0 + 6.5934 8.6220 41.9529 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6288 8.9116 40.9331 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.7911 9.3227 40.5484 C 0 0 0 0 0 1 0 0 0 0 0 0 + 9.2574 9.0558 39.3286 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.2866 8.4263 39.0923 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.1229 8.4434 39.7155 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.1535 8.7798 40.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5656 8.4835 42.6915 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0871 8.4699 44.1223 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1624 8.3092 45.3613 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8878 11.7554 43.2756 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2626 12.5558 42.5812 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 24 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 21 1 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3.7654 14.4926 40.4840 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7996 14.4898 41.2687 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4668 13.5289 42.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7958 12.4966 42.7383 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9566 12.1557 43.9441 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2422 11.4630 44.9523 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3549 11.6500 46.3490 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5527 12.0479 46.8489 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1800 12.3750 45.9404 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7798 12.7475 44.6371 N 0 0 1 0 0 0 0 0 0 0 0 0 + 5.3765 13.3672 43.6662 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 3 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 5 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 6 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 23 1 0 0 0 0 + 18 19 1 1 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 6 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 3.7471 11.3998 44.4694 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9825 11.3753 43.6682 N 0 0 2 0 0 0 0 0 0 0 0 0 + 4.6932 10.6390 44.4913 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2454 10.2244 43.4720 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.5862 9.4068 43.1990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0675 7.7623 42.8864 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8243 6.8620 42.7788 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.2876 7.9272 42.6194 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1465 8.4081 41.7050 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3331 9.4827 42.1627 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5616 11.4047 42.7855 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6160 11.8911 42.9184 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2179 13.5932 41.9336 S 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5694 13.2286 40.1836 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5326 13.2566 40.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8087 14.3431 40.6849 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7440 14.0828 41.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3794 14.8222 42.6651 C 0 0 0 0 0 2 0 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2.3277 18.3175 33.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4080 19.4973 32.5088 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9489 16.9289 33.8566 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8468 16.1786 35.0664 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5399 14.4984 37.5692 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2712 14.1919 38.6938 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1396 13.2454 39.2626 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0137 13.0629 42.0438 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4476 12.4828 43.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0311 11.2678 43.3900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 1 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 21 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 14 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 11 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 8 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 6 1 0 0 0 0 + 26 2 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44.7706 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6230 13.3821 44.2335 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2860 13.7981 43.0715 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5779 14.7904 42.1117 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8223 14.8714 41.0326 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1480 14.2259 41.1453 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1977 13.3058 41.9192 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0441 13.2577 43.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3579 12.4836 44.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 12 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 11 1 0 0 0 0 + 5 4 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 5 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 17 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 16 1 0 0 0 0 + 23 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 2.0487 15.2697 39.9258 C 0 0 0 0 0 1 0 0 0 0 0 0 + 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36.2888 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5742 15.9852 37.3474 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4382 14.7372 37.2967 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2952 13.6854 38.4380 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0595 14.7768 39.8185 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5320 14.1209 41.0038 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.7563 13.8401 41.8641 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3254 13.4239 43.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0888 12.8775 44.2023 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4529 12.7961 45.4031 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2327 13.0645 45.1905 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5420 13.4413 44.1311 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0712 13.4525 42.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4329 13.5393 41.6189 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 6 0 0 0 + 13 14 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 23 1 0 0 0 0 + 15 16 1 0 0 0 0 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33.6265 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0919 13.9834 33.2852 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2604 13.6170 33.7167 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9503 13.5686 35.4212 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.7774 15.1835 37.5301 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.2658 15.4632 38.7442 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8766 13.4810 42.1594 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1772 12.7923 43.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 20 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 1 0 0 0 + 15 16 1 6 0 0 0 + 15 19 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 18 1 6 0 0 0 + 19 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 11 1 0 0 0 0 + 22 8 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 2 1 0 0 0 0 + 23 6 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 29 0 0 1 0 0 0 0 0999 V2000 + 5.6109 12.3074 46.8237 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.2172 12.3514 45.2378 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6459 13.1685 45.5868 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1728 13.9085 44.3305 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4575 15.1360 44.8610 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4336 13.5933 42.6433 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1337 13.1518 41.6203 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1070 12.1819 41.0227 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3664 11.0590 40.5180 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9134 9.3944 40.8507 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2594 10.1087 42.2287 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5306 11.2683 42.5549 N 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1469 12.2958 42.7261 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8429 12.3053 45.5585 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.3804 12.9687 46.6315 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.4733 13.2773 48.1466 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0969 12.9037 49.0954 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4869 10.7742 47.9981 C 0 0 0 0 0 15 0 0 0 0 0 0 + 6.2019 12.1987 46.4915 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1439 11.8526 42.6570 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8522 11.0797 40.8406 N 0 0 0 0 0 15 0 0 0 0 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6.7841 7.8835 41.1754 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4819 7.7317 41.5275 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3774 9.1908 41.4397 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3222 13.5722 41.9701 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7170 13.5618 43.3566 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 21 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 20 2 0 0 0 0 + 14 19 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 24 1 0 0 0 0 + 25 29 1 0 0 0 0 + 26 28 1 1 0 0 0 + 27 26 1 0 0 0 0 + 29 26 1 6 0 0 0 + 30 31 1 0 0 0 0 + 31 6 1 0 0 0 0 + 31 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 35 0 0 1 0 0 0 0 0999 V2000 + 2.1880 19.7628 40.3930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6862 19.0357 39.4549 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.8495 19.8382 39.6207 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0132 19.3481 39.5574 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1272 18.1043 39.8038 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8705 17.2571 39.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6564 15.9729 40.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4506 15.7498 39.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1665 14.5659 39.0167 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8877 13.1987 40.2647 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2111 12.0039 39.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3757 12.2299 38.3592 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0474 10.9956 37.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0302 10.7728 36.8635 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.2335 11.5960 36.5816 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.7679 11.2387 35.6292 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.9280 10.2494 34.9997 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.4358 9.1991 35.7295 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.5653 9.5062 36.7433 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7722 10.0461 38.5704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5144 10.7099 39.4344 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3574 10.2111 40.2754 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0664 9.6983 40.9131 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7342 9.5355 42.0447 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4403 8.3798 42.2298 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6705 8.8600 42.6372 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7058 9.6536 43.7407 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2970 10.4986 43.5521 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0253 10.6892 42.7038 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7706 16.8136 39.3982 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7367 17.7289 39.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 1 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 20 2 0 0 0 0 + 14 13 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 1 0 0 0 0 + 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36.1621 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.6403 13.5101 35.4773 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.6181 13.5715 35.8579 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3071 12.9561 36.7397 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1805 12.4532 37.5614 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4671 11.8305 37.1545 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.3130 11.5186 37.8670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.4890 10.7636 37.6650 N 0 0 0 0 0 2 0 0 0 0 0 0 + 8.7209 10.9144 38.2121 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.8562 11.4912 39.7612 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8071 11.0812 40.3459 O 0 0 0 0 0 1 0 0 0 0 0 0 + 8.4974 11.0877 39.9684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5941 10.2838 38.2856 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3424 12.4832 42.6453 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2667 12.9763 43.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5290 12.9216 44.7991 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 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C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3540 16.3989 38.1659 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6204 15.8168 37.1485 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5485 16.6149 35.9013 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.6949 16.1579 35.0180 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7965 16.9002 33.7743 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2706 18.2872 33.6999 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7379 18.9359 34.8716 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8937 18.0892 35.9634 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1271 14.6447 37.4749 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7249 14.2773 38.5933 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0837 12.8997 39.0710 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8680 14.8248 43.5269 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0408 13.6254 44.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1260 13.2660 45.4476 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 4 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 23 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 20 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 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43.4550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8676 11.1038 44.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4096 9.7711 44.9933 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5259 12.0121 45.7575 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1657 13.2056 45.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9429 14.1964 46.4865 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0883 13.5433 44.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9565 14.7352 43.4695 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 13 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 12 1 0 0 0 0 + 6 5 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 6 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 1 0 0 0 + 18 25 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 23 1 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 3.9440 10.8185 38.8736 C 0 0 0 0 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40.7659 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2889 15.5401 39.3593 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2865 16.4824 38.6104 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7537 15.9438 37.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7186 16.7179 36.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1101 18.1453 36.3565 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9493 19.0259 35.2630 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4962 18.3729 34.0411 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1119 17.0002 34.0026 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0215 16.2234 35.2063 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2951 14.7008 37.6278 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7965 14.3222 38.7851 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2614 12.9006 39.1274 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8727 12.9940 42.0414 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2824 12.3746 43.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 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33 36 0 0 1 0 0 0 0 0999 V2000 + 8.3590 11.3512 43.9111 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.2746 11.4761 44.4408 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4404 11.2419 45.5622 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9513 10.6084 45.1372 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8919 10.5482 45.6796 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2245 10.2340 43.8626 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9735 9.9333 42.7514 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4391 9.9287 41.7421 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.0310 8.8778 40.4418 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8687 10.4335 39.5791 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9051 10.1488 39.3914 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3297 9.3051 38.6764 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9320 9.8526 38.8606 C 0 0 1 0 0 3 0 0 0 0 0 0 + 0.7904 9.3322 38.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6918 8.3238 37.5166 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.4059 7.9635 36.8428 C 0 0 0 0 0 3 0 0 0 0 0 0 + -1.2836 8.4400 36.6005 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.4741 9.1672 37.5966 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.2825 9.7900 38.2768 C 0 0 0 0 0 3 0 0 0 0 0 0 + 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35.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2036 17.5249 35.0741 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1742 18.4366 34.0441 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3342 17.7889 32.8053 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5221 16.5032 32.8840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3739 15.5925 33.8884 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3104 14.0945 36.6310 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6704 13.9113 37.9141 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3688 12.8659 38.4793 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9873 13.4651 41.4249 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1422 12.9920 42.6451 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4354 11.7866 43.2104 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.6390 10.6964 42.2517 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4057 11.5845 44.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6379 10.4273 45.2441 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 6 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 6 0 0 0 + 11 18 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 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41.2023 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3358 15.7061 40.3678 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6229 15.6765 38.9314 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6356 16.6667 38.1220 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6648 16.1140 36.9019 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6090 16.8565 35.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8320 18.3738 35.7984 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9058 19.1521 34.6304 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7668 18.4083 33.3684 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6256 16.9902 33.3569 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4917 16.2648 34.5278 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5150 14.7043 37.0304 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6812 14.4362 38.2964 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0655 13.1415 38.7791 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3251 14.9315 43.4642 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7792 13.8571 44.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9281 13.4599 45.3402 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3437 13.0901 38.8635 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7831 15.2513 38.6813 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8316 15.3895 39.8439 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7286 15.9229 41.0969 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5058 14.6759 42.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4563 14.8977 43.5496 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.7522 13.8001 44.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8874 13.6468 45.4273 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2218 12.5956 45.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2434 12.4903 47.3541 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6066 11.5620 44.9462 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5745 11.8396 43.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7283 10.9572 42.6415 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0767 12.9539 43.1513 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8399 13.4358 41.9191 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7139 16.2177 37.7650 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4673 17.5968 35.2086 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 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37.6404 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.4753 15.8561 36.6452 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.3081 17.0261 36.1922 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8067 18.3550 37.0387 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9128 17.9417 38.6801 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2875 16.0839 38.7343 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9949 13.4246 36.8365 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6493 12.5429 37.0803 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2719 11.4414 36.8204 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9655 14.0078 42.5035 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3067 13.3919 43.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5540 13.6939 44.6754 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 24 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 23 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 1 0 0 0 + 13 20 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 13 1 0 0 0 0 + 14 19 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 11 1 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2117 12.2239 38.2637 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1870 11.7310 38.1337 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6162 11.1335 37.2567 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7449 11.4493 36.5931 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5366 11.2153 36.5312 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3124 11.7694 37.1077 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3551 13.5577 42.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2771 13.7145 43.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2928 14.4967 43.8497 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 13 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 11 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 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8.1745 5.3824 42.3147 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5346 6.0312 41.4459 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7496 7.1062 41.6699 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9725 9.9260 43.8699 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7405 10.4173 44.5658 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0653 11.6986 45.4130 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5394 11.4569 46.8352 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.6060 10.3969 47.2963 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3724 11.3213 47.0471 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7789 13.2742 42.8164 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8929 13.6382 41.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7405 14.0759 40.6590 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 28 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 21 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 12 1 0 0 0 0 + 13 20 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 14 1 0 0 0 0 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36.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7874 17.6632 35.7290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5618 18.6013 34.6978 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8931 18.4185 34.0785 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.4374 17.1042 34.1067 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6422 16.2654 35.1459 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6369 15.9899 37.9353 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7595 15.2170 38.8557 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3059 15.7504 40.3117 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9365 13.3507 41.9621 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1566 12.8643 43.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 25 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 23 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 22 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 16 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 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11.4160 44.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9325 10.5081 43.4176 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8397 11.1423 45.6275 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4052 12.0112 46.6767 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0562 13.1993 46.3086 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9137 13.5408 44.9289 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5389 14.6627 44.3781 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 12 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 4 11 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 5 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 1 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 24 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 6 0 0 0 + 17 18 1 0 0 0 0 + 17 23 1 0 0 0 0 + 18 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 6.4821 8.6248 43.5766 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2394 10.0686 43.5642 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1084 10.3919 44.1281 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5818 11.7105 44.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3509 12.2627 45.3358 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9233 13.6796 45.2343 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.6507 14.3874 46.5099 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6506 14.2917 44.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8762 13.6201 42.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8482 14.0176 41.6823 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6758 13.0048 40.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1303 13.0700 39.8254 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3381 13.7498 39.3133 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7154 14.7836 38.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0896 15.6540 37.7319 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7328 16.0949 36.7281 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.5354 17.0955 35.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3321 16.8283 34.5793 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2284 17.9170 33.6450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7077 19.3127 34.0062 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7555 19.4208 35.1318 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7021 18.4384 36.0069 C 0 0 0 0 0 3 0 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43.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0500 11.3757 44.2956 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.6466 10.1946 43.9028 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8302 11.8062 45.5308 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 9 1 6 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 13 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 5 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 1 0 0 0 + 24 26 1 0 0 0 0 + 26 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 3.5444 14.7210 46.3728 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7790 13.9113 45.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2292 12.5316 45.2685 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5116 11.9411 44.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0999 10.6216 44.0445 C 0 0 0 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14.1524 41.5448 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7860 13.7832 42.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5672 14.4863 44.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 4 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 21 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 15 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 13 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 8 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 4.5201 13.3471 46.9654 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3051 13.9783 45.7621 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3932 13.1782 44.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9109 12.0640 44.7328 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0727 11.3786 43.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8517 10.3680 43.4999 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6621 11.7827 42.2924 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5803 11.2024 41.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6735 11.9346 40.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0211 11.7280 39.2017 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6902 12.2330 38.3156 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7056 13.0486 37.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9995 12.9122 36.6418 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0329 13.8647 36.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8877 13.9903 35.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0216 15.4864 35.0224 C 0 0 0 0 0 3 0 0 0 0 0 0 + -2.0073 15.9552 34.3000 C 0 0 0 0 0 2 0 0 0 0 0 0 + -2.9880 15.4909 34.3459 C 0 0 0 0 0 2 0 0 0 0 0 0 + -2.9744 14.1040 34.7777 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.5157 13.7477 35.2896 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.2702 14.4585 37.5009 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.2774 14.1137 38.1508 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2176 15.1226 38.8658 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6276 13.0129 40.9155 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1723 12.8617 42.0785 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.2274 13.7056 43.2631 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9532 15.1045 43.1467 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 21 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 25 24 1 1 0 0 0 + 25 7 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 1 0 0 0 + 26 3 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 3.8748 13.7719 46.4605 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1440 13.0176 45.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5678 11.7923 45.3582 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0501 10.9832 44.3327 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8129 11.3772 43.1432 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.1484 10.6391 41.9548 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2020 12.6354 42.9061 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8467 13.1238 41.7029 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6567 14.4263 42.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5025 15.4374 41.0327 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9503 15.6207 39.9816 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0267 15.4030 38.7665 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9854 16.3199 37.9581 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4237 15.7614 36.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3736 16.5466 35.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7374 17.9138 35.5829 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6328 18.8712 34.6301 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2203 18.2474 33.4155 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7600 16.7611 33.3522 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5874 15.9992 34.6401 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9319 14.5662 37.1107 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4692 14.2140 38.2997 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8295 12.8746 38.7403 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6765 14.6420 43.3191 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9676 13.5070 43.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 15 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 12 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 4.3975 12.2255 47.2529 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4025 12.2596 45.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0560 11.3147 44.8506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9991 11.6115 43.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5543 10.7301 42.5283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4925 10.6730 42.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2752 12.6983 43.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1031 13.1894 41.8453 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1865 14.0997 42.0261 C 0 0 0 0 0 0 0 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3 0 0 0 0 0 0 + 2.5924 13.5780 38.3130 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.8755 13.9912 37.4750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3449 15.1739 36.9300 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.1501 16.0644 35.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5565 16.0077 34.6239 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3014 17.1976 33.7411 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.8484 18.3755 34.1481 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4474 17.9818 34.7609 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4824 16.5943 35.4741 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6108 15.0173 37.2056 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6676 14.4299 38.2883 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5425 14.6069 39.6174 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9699 12.7149 41.5723 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2509 11.9484 42.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 6 2 0 0 0 0 + 10 27 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 23 1 0 0 0 0 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35.0782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9288 19.5018 33.8689 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0967 18.3772 33.8483 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2418 17.5259 34.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4157 16.2559 35.1919 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9444 12.5204 41.5015 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4333 12.1709 42.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 12 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 15 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 17 1 0 0 0 0 + 23 14 1 0 0 0 0 + 24 9 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 2 2 0 0 0 0 + 25 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 5.0821 9.4582 43.5001 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9005 10.7926 44.0750 C 0 0 0 0 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5.1356 10.8455 45.5052 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0967 10.9198 44.1984 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.6313 9.8965 43.3097 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5075 12.0343 43.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2158 12.3403 42.3187 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8446 13.6576 42.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8901 14.6828 41.4348 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7995 14.6217 40.7216 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7813 15.2407 39.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0834 14.6191 38.4655 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2270 15.4741 37.4516 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9456 16.5585 37.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3617 16.4383 39.0582 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9863 17.5285 36.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3980 18.8808 36.8688 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2711 19.5406 35.6678 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6026 18.9254 34.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7977 19.6408 33.3377 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0221 17.6640 34.6167 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3214 16.9626 35.7257 C 0 0 0 0 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12.7288 41.5512 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2624 12.3829 42.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 12 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 15 2 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 1 0 0 0 + 22 17 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 14 1 0 0 0 0 + 25 9 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 2 2 0 0 0 0 + 26 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 5.4323 10.1134 43.0244 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9065 11.2885 43.7228 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.8861 11.3892 45.0325 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2705 12.4023 45.7015 N 0 3 0 0 0 0 0 0 0 0 0 0 + 4.3080 12.5120 46.9640 O 0 5 0 0 0 0 0 0 0 0 0 0 + 3.6673 13.4451 44.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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17.0547 34.8157 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.4141 15.1254 36.5151 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0884 14.8811 37.7473 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1213 13.9281 38.6693 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0838 14.3976 39.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0180 13.8744 40.8584 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1213 13.9427 41.5163 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1253 13.0114 42.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9813 13.4002 43.8669 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4536 12.4402 44.5753 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5640 12.2920 45.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2001 13.4147 46.8964 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0815 11.2524 46.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5751 10.2896 45.6077 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5020 10.3391 44.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0533 9.3508 43.4362 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8503 11.4044 43.7665 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5763 11.7302 42.4782 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5865 15.6316 39.0718 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8726 15.8390 37.9925 C 0 0 0 0 0 0 0 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42.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7330 13.8143 42.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7269 14.8786 41.1508 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7073 14.7408 40.3756 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7436 15.4483 39.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0481 14.8208 38.1382 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2163 15.6709 37.1267 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9716 16.7346 37.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3539 16.6003 38.7268 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0010 17.7277 36.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4520 19.0610 36.5414 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4002 19.6660 35.2704 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6700 19.0163 34.1105 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0482 17.8356 34.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4074 17.3153 33.2807 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2947 17.1488 35.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6742 15.8362 35.8266 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5617 14.2039 43.3752 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0175 13.1900 44.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6926 15.3249 39.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7576 14.7659 40.4333 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0314 14.3828 40.8071 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8564 13.4411 41.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7428 13.8435 43.1971 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2143 12.8195 43.8537 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3644 12.6198 45.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0914 13.7560 46.2006 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9395 11.5711 45.7859 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3048 10.6040 44.8823 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1650 10.6627 43.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7967 9.7099 42.6310 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5722 11.7877 43.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2526 12.1428 41.7575 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4044 16.3894 38.6196 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9072 16.5748 37.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 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2.4512 16.1778 38.3835 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0407 16.0487 37.2386 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9123 17.1103 36.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6816 16.8803 35.0352 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5376 18.2165 34.2519 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0935 19.6502 35.0920 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1574 18.6452 36.4297 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5450 14.7748 37.2495 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5402 14.3451 38.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2702 13.2057 39.0764 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0012 13.3850 41.9526 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2478 12.7318 43.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9071 11.5602 43.2097 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 19 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 18 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 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0 3 0 0 0 0 0 0 + 3.7896 20.2602 34.8864 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1341 20.1289 36.0682 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5672 19.0072 36.8306 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7769 15.8111 36.4576 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6518 14.9551 37.4922 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0325 13.8630 37.3377 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8009 14.2069 42.8011 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8302 13.5270 43.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6758 13.6386 45.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 7 1 0 0 0 0 + 8 23 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 13 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 11 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + 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0 + 2.0877 15.4325 38.2113 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4233 14.1477 38.3726 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2256 12.8723 42.5686 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1246 12.4349 43.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0566 12.1717 44.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 7 1 0 0 0 0 + 8 22 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 14 1 0 0 0 0 + 19 13 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 11 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 4.5646 12.7130 46.9839 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5729 12.5245 45.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0130 11.2072 45.0005 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9441 11.0154 43.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 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41.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6108 11.7707 42.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0461 10.6759 42.8077 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 13 1 0 0 0 0 + 20 11 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 8 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 23 6 1 0 0 0 0 + 24 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 4.7814 11.3483 47.6882 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7759 11.5061 46.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6098 10.7974 45.5275 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6681 10.9050 44.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1278 9.9780 43.4476 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9692 11.8751 43.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7379 12.3279 42.2492 C 0 0 0 0 0 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43.9988 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3839 8.7032 45.0114 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6010 16.5715 40.2839 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0318 17.7229 39.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4522 18.7449 40.6226 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 31 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 20 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 19 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 14 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 28 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 25 1 0 0 0 0 + 30 29 2 0 0 0 0 + 30 31 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 3.3931 15.2803 46.7188 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7002 14.4677 45.5424 C 0 0 0 0 0 0 0 0 0 0 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34.4349 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2057 17.9882 33.8108 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8645 16.3188 34.5702 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6770 14.5411 37.3617 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0523 14.1621 38.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4893 13.4876 39.5484 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1874 14.0382 40.5847 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7914 13.8869 41.9461 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.5857 14.2313 43.3305 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3858 13.6718 44.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5657 13.5631 45.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0440 14.4913 46.5057 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2434 12.6337 45.9897 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0029 11.9266 44.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9022 11.0307 45.3584 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9630 12.0953 43.6223 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1948 12.9854 43.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9416 13.4181 41.9057 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 12 1 0 0 0 0 + 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11.6545 39.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4688 11.4821 38.2587 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8810 10.1479 38.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1133 9.6459 36.5934 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.2736 10.3848 35.4978 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8226 9.5597 34.4099 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4920 8.5969 34.4937 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9960 7.9664 36.2089 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2700 9.5571 39.1906 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1567 10.4948 40.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4535 10.2258 41.4708 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9555 9.8636 41.5416 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1124 9.4555 42.2200 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3099 12.5798 43.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2199 12.9623 44.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6115 12.2862 45.4741 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 10 1 0 0 0 0 + 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16.4109 37.3585 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0080 17.5149 36.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0768 18.6116 36.0095 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0509 19.3463 35.0322 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2080 19.1760 34.5317 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1406 17.3135 34.7585 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6077 15.9680 38.0273 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.5697 14.7810 38.5865 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7577 13.5899 39.1780 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.9609 13.1976 38.9424 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9070 11.7012 39.1020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0031 11.6935 39.1485 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0584 13.2801 39.2015 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9629 13.2801 42.2399 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1328 13.0681 43.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7783 12.1406 43.9198 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 26 2 0 0 0 0 + 10 9 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 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37.9288 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7689 13.9651 38.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8525 13.4545 39.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2901 12.8935 40.0226 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1242 12.3950 41.4088 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.4880 11.2378 42.2289 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2627 11.6125 43.5459 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4297 11.0209 44.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0389 9.8344 44.8497 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0641 11.7102 45.9965 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4297 12.9741 45.7627 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1610 13.9698 46.8289 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9965 13.2686 44.5633 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5603 12.7437 43.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2805 13.0338 42.1546 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 8 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 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40.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2652 6.0075 40.2339 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8621 4.9073 39.6494 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1019 4.9146 39.8269 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.6189 6.1428 40.9104 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3048 8.8886 42.2383 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2847 9.7719 42.7222 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5909 10.3784 43.9623 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4375 10.6949 44.9010 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.9449 10.2840 46.0646 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.1437 12.0689 45.1307 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.9460 12.7092 43.5166 F 0 0 0 0 0 15 0 0 0 0 0 0 + 4.0673 13.1424 43.2303 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8320 14.4036 43.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5504 14.9267 44.7302 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 28 1 0 0 0 0 + 2 1 1 1 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 11 10 1 1 0 0 0 + 11 20 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 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3.6333 16.7800 39.3615 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0622 16.2180 38.2791 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9452 17.0565 36.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3176 16.5578 35.8773 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3072 17.5249 34.8890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7680 18.7428 35.2801 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4106 18.6623 36.8067 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6375 14.8700 38.4019 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0197 14.6090 39.6337 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8775 13.2610 42.4472 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2452 12.4848 43.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 22 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 6 0 0 0 + 13 19 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 14 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 11 1 0 0 0 0 + 21 8 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 6 1 0 0 0 0 +M END 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43.1607 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3997 11.4447 42.9278 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0468 12.5741 43.7966 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6890 12.9950 44.4232 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.1818 12.3201 45.1340 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0936 13.6858 45.7805 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2322 15.3025 40.1056 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5713 16.3220 40.4249 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 1 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 20 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 19 1 1 0 0 0 + 14 15 1 6 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 14 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 1 0 0 0 + 22 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 8 1 0 0 0 0 + 26 6 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 5.2623 7.8281 43.9019 C 0 0 0 0 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44.3244 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2381 16.3433 45.4530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4926 15.9803 46.8144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0399 14.9722 47.0633 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2622 14.2203 46.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5650 12.8716 46.7275 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1376 14.5133 44.6124 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1182 13.7906 43.5423 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 15 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 14 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 7 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 28 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 27 1 0 0 0 0 + 21 22 1 1 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 24 2 0 0 0 0 + 27 25 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 33 0 0 1 0 0 0 0 0999 V2000 + 5.8959 5.8556 39.7888 C 0 0 0 0 0 15 0 0 0 0 0 0 + 6.8421 7.3326 40.5986 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5961 7.1872 41.1404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9675 8.2050 41.8763 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9196 8.9520 41.8799 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.4031 10.3749 41.3881 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2445 10.6127 42.1566 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7961 11.7819 42.2586 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0594 12.6710 43.1424 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9613 13.2856 44.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7611 12.4797 45.1136 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7549 12.0365 45.2936 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9373 11.3381 45.8348 Si 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2407 12.2934 46.6435 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.4892 10.6767 44.3624 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4837 10.2078 47.0484 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2715 12.3708 41.2149 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.0568 13.8580 40.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1058 14.5730 40.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8452 15.7428 39.7099 C 0 0 0 0 0 0 0 0 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47.3682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2478 14.6090 46.9647 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0411 14.5723 45.6024 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0346 11.6373 43.2144 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6971 11.7151 41.8470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0631 10.6031 41.2196 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8810 9.9600 40.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2261 10.2822 39.4799 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8609 9.4925 38.7043 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1599 9.8196 36.9556 Si 0 0 1 0 0 3 0 0 0 0 0 0 + -0.0608 11.5381 37.1898 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.7199 8.9694 36.5794 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.1852 8.5651 36.7335 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9345 16.3069 37.9311 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3484 16.4227 36.8818 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 30 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 30 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 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0 0 + 5.8655 14.0493 40.3072 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1391 16.2398 39.3335 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6074 17.5102 39.3168 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2196 18.1611 38.9742 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6631 18.1903 38.1929 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9160 16.9989 38.1463 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9690 15.7301 36.8569 C 0 0 0 0 0 15 0 0 0 0 0 0 + 5.1949 15.8508 38.9577 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5499 14.3140 39.0999 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0358 14.1094 43.5357 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5451 12.9192 46.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 3 0 0 0 0 + 5 6 1 6 0 0 0 + 5 23 1 0 0 0 0 + 5 4 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 22 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 15 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 14 1 0 0 0 0 + 21 12 1 0 0 0 0 + 21 13 1 0 0 0 0 + 22 7 1 0 0 0 0 + 22 6 1 0 0 0 0 + 23 4 1 0 0 0 0 +M END +$$$$ + + 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7514 14.9042 38.8383 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1861 13.3033 43.7428 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1861 12.5928 44.2006 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 1 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 19 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 18 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 11 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 1.6395 15.8588 35.5435 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4395 16.8908 35.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4617 17.9933 35.0157 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3221 19.3112 35.5507 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5083 18.3520 37.0505 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0598 17.0292 37.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0135 16.0979 38.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4567 14.7986 38.2290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9608 14.2846 39.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6878 15.2635 39.7201 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9370 14.8549 41.1421 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2602 15.3892 42.3174 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7929 14.1951 42.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0955 13.1311 42.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4702 12.3152 43.2910 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.9269 11.0392 43.3104 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1025 10.4303 44.4302 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9070 11.0845 45.7163 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4703 12.2978 45.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1543 12.8695 47.0266 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2816 12.8904 44.4855 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7700 14.0527 44.2893 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8045 16.3559 39.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 23 2 0 0 0 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16.8514 38.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9195 16.9238 37.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9650 18.1689 36.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3851 19.2183 36.5685 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5438 20.1076 35.3576 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9700 19.5823 34.2530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3630 18.0590 34.5729 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3498 15.6192 36.9184 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5612 14.9014 38.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0748 13.4572 37.8506 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2771 12.1714 42.0065 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4025 12.0902 43.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 15 1 0 0 0 0 + 20 14 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 12 1 0 0 0 0 + 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C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6640 12.6442 42.3555 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7515 12.2008 43.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 15 1 0 0 0 0 + 20 14 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 12 1 0 0 0 0 + 23 9 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 3 2 0 0 0 0 + 24 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 7.1441 9.5289 42.7849 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.7858 10.8545 42.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0015 11.2550 43.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9806 10.8579 44.5907 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9799 11.1221 45.6162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0983 11.6749 44.9464 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0557 12.2273 43.6533 N 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0 0 0 0 0 0 0 0 0 0 0 0 + 3.8300 19.0500 36.7039 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9515 20.2052 35.2211 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8269 19.2030 34.4093 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5070 18.0687 35.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6961 17.0113 34.3952 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1692 15.6924 37.1551 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3353 15.0393 38.3615 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7028 13.7074 38.5809 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3367 12.0545 42.0106 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5138 11.9290 43.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 14 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 12 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 7 1 0 0 0 0 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0 0 0 + 2.9772 19.6468 35.0485 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3784 18.2710 35.0242 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8401 15.7269 36.9133 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8140 14.8980 37.8256 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0802 13.7786 37.6033 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3354 12.1909 41.6191 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7100 11.7661 42.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 6 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 15 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 13 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 10 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 3 2 0 0 0 0 + 25 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 3.9853 14.2561 47.0983 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1604 13.6196 45.8092 C 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4.1407 13.9703 42.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1537 13.5641 43.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1807 14.2674 44.6874 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 1 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 19 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 14 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 11 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 6 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 4.4103 12.6050 47.6981 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1329 12.8424 46.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6289 12.2628 45.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3454 11.2413 45.5802 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9581 10.6593 44.4692 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7971 11.1351 43.2524 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9353 12.1192 43.0956 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6777 12.7950 41.8782 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6091 13.3216 42.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8046 13.8368 41.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5552 14.3243 40.4176 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9984 15.0198 39.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8766 16.1384 38.6715 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0059 16.4229 37.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9791 17.6236 36.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2889 18.7774 36.8590 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3802 19.5886 35.7496 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7207 19.1223 34.8413 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3048 17.2952 35.1627 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2283 15.1404 37.4614 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8146 14.4522 38.4288 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5718 13.3933 38.9008 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3460 13.2743 43.5939 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3244 12.6603 44.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 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35.2240 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1440 19.2559 34.7589 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4218 19.0371 34.6736 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.6397 17.4955 35.2784 S 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4353 15.8222 37.4805 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5244 14.8237 38.1639 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5373 13.9917 38.7295 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1634 13.2510 43.1248 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1479 12.6492 43.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 20 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 19 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 12 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 5.7865 9.4734 42.8160 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2189 10.6719 42.6096 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0366 11.3026 43.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2640 10.8324 44.9712 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8503 11.5593 46.1913 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1842 12.6508 46.0318 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9255 13.1913 44.7642 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1574 14.2451 44.3582 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2763 14.2440 43.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4805 15.0674 42.2643 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0020 14.8671 41.1764 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5390 15.2220 39.9102 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5045 16.5285 39.4035 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2052 16.2217 38.1397 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1915 17.3465 37.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4637 18.7255 37.0743 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3308 19.3900 35.8999 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8571 18.4219 35.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5259 18.7988 33.9144 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8335 16.9932 35.8048 O 0 0 0 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45.0283 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5354 11.7639 46.1874 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1652 12.9521 45.9196 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9481 13.4122 44.5831 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7081 14.6012 44.1054 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7651 14.5317 42.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8191 15.6911 41.8524 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4080 15.5365 40.7565 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6516 15.4153 39.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4706 16.3405 38.6739 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5898 15.8214 37.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5388 16.6696 36.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9885 18.1059 36.4930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7589 19.0497 35.1271 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9179 17.4498 34.5749 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8004 16.4334 35.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8285 15.4980 35.5274 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0864 14.5749 38.0477 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8404 14.2446 39.1173 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1073 12.8802 39.6133 C 0 0 0 0 0 1 0 0 0 0 0 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0 0 0 0 0 0 + 8.5284 8.9724 41.1760 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.7706 8.3790 40.8544 C 0 0 1 0 0 3 0 0 0 0 0 0 + 9.8837 7.6675 41.0902 C 0 0 0 0 0 1 0 0 0 0 0 0 + 9.8034 7.4691 41.2123 C 0 0 0 0 0 15 0 0 0 0 0 0 + 8.8249 8.3154 41.8061 S 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2861 10.5071 40.7342 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.5009 11.5014 41.3534 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2686 12.1219 41.4990 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7732 12.2869 41.6568 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.9197 11.4061 41.6033 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8454 12.6748 43.1173 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.3219 14.6491 42.6708 Cl 0 0 0 0 0 15 0 0 0 0 0 0 + 3.8120 16.3023 41.6794 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4118 16.8662 43.0262 N 0 0 1 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 20 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 14 1 1 0 0 0 + 13 12 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 15 18 1 0 0 0 0 + 19 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42.3627 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7416 11.8532 43.6788 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.3126 10.7988 44.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9703 9.8722 43.8286 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2703 10.9429 45.8089 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7033 12.0155 46.4301 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2444 13.0079 45.6508 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2909 12.9122 44.3123 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9204 13.8136 43.3507 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 1 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 23 1 0 0 0 0 + 16 15 1 6 0 0 0 + 16 22 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 2.9567 19.8337 33.4820 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7416 19.1373 34.6950 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.5395 19.6079 35.3190 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6498 19.0138 36.6741 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9717 17.8117 36.4755 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0082 16.8107 37.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1572 15.6153 37.5451 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3819 14.9585 38.7054 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3294 13.4785 38.8144 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3789 15.6460 39.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8123 15.2010 40.5996 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7618 14.2010 41.1621 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0605 13.7089 42.4115 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.9678 12.7228 42.7549 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7186 12.6914 44.1811 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.4241 12.0800 45.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7220 11.8290 45.0949 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9222 11.9409 46.4336 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7831 12.3943 46.5614 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1123 12.8988 45.5133 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6254 12.9361 44.2394 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2783 13.1725 42.9041 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5884 16.7414 38.7393 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3569 17.7971 35.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 24 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 1 0 0 0 + 6 23 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 12 1 6 0 0 0 + 13 14 1 0 0 0 0 + 13 22 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 21 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 10 2 0 0 0 0 + 24 5 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 6.4656 9.6241 42.6388 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.6129 10.7319 42.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2143 11.2394 43.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4047 10.7517 44.6413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8843 11.4050 45.8600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2806 12.5368 45.6949 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8053 13.2750 46.8975 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9924 13.0529 44.4225 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1682 14.0780 44.0465 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3107 14.0466 42.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4255 14.8034 41.8510 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0328 14.6565 40.7687 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6905 15.1558 39.5485 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.4193 16.2942 39.0374 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1662 16.2427 37.8464 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.0493 17.2889 36.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1705 18.5617 36.8669 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0730 19.3389 35.6850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7648 18.5500 34.7314 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8296 16.7971 35.1365 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6024 14.8916 37.7212 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6167 14.3859 38.9014 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3803 13.2339 39.2551 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1762 13.1433 42.2079 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4460 12.4522 43.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 16 1 0 0 0 0 + 21 15 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 13 1 0 0 0 0 + 24 10 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 3 2 0 0 0 0 + 25 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 5.7756 14.1794 39.7817 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5365 14.6734 39.2502 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3038 15.2495 38.1012 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5349 16.3669 38.2525 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3641 17.4180 37.2544 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0401 17.1464 35.9509 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8685 18.3553 35.1623 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2110 19.3574 35.8108 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2699 18.9029 37.4585 S 0 0 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2 0 0 3 0 0 0 0 0 0 + 5.2262 11.5635 44.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8719 10.9109 43.1162 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2974 11.2138 45.3150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5957 11.9469 46.3999 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7173 12.7567 45.9984 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6443 13.1455 44.5821 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6998 13.9590 43.9780 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3786 15.6727 38.6919 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0228 18.2940 36.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 24 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 1 1 0 0 0 + 5 24 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 23 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 11 1 6 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 15 21 1 0 0 0 0 + 16 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 10 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 24 0 0 1 0 0 0 0 0999 V2000 + 3.2116 18.7919 41.9698 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9603 18.0541 43.2185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0185 17.7601 44.4183 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2503 15.9509 45.4127 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1763 15.0346 45.5404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5539 15.3626 44.1022 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7585 14.5891 43.4285 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9324 15.2056 43.0181 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1110 14.4141 43.0563 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.6154 13.0443 41.8814 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0885 12.4920 40.6023 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.8612 11.8969 39.8385 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4861 12.9770 39.0712 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5593 13.2963 38.6773 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.1008 13.2959 38.0689 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.0377 16.1659 37.9024 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.4172 17.1668 37.8326 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.6620 14.7905 37.2391 S 0 0 0 0 0 15 0 0 0 0 0 0 + 4.0139 12.1825 39.6035 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0864 12.1418 40.6558 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2464 12.2679 42.1104 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0676 10.7489 42.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3204 10.3887 42.3101 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9219 10.8904 43.9386 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7513 10.5856 43.7387 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0889 11.8675 44.0014 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4849 9.7145 42.9494 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6128 16.1795 42.5360 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2663 16.5852 43.4466 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 29 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 3 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 3 0 0 0 0 + 17 16 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 25 1 0 0 0 0 + 28 8 1 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 28 0 0 1 0 0 0 0 0999 V2000 + 3.5847 7.7502 41.3187 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5014 8.1746 41.2079 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7561 9.0521 41.8705 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4310 10.4171 42.1246 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2760 11.0647 43.3982 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2298 11.4034 42.0823 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4389 12.5663 42.8935 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7778 12.8093 43.9032 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1354 14.1839 44.2292 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.7526 14.3256 45.9160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4356 14.3775 46.8963 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7308 14.9176 47.9876 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9328 14.9352 47.7754 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2685 14.6484 46.7032 S 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3017 14.7007 43.1551 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6532 13.5479 42.4316 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.1891 13.9442 41.3241 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8564 14.2524 40.6103 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0490 12.8269 39.7841 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3601 13.1856 38.8480 N 0 0 0 0 0 2 0 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6424 8.3588 43.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8735 8.4212 43.3771 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.5783 9.6915 42.7134 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.0452 10.4661 42.1905 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9049 10.4105 42.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7131 10.9218 41.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0636 10.4432 41.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5704 11.0734 40.2233 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3972 12.6344 40.5847 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2829 13.3308 40.1285 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.6984 13.5310 38.8712 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1877 14.7045 38.9624 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.4747 15.4958 37.9561 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0831 15.2293 36.9058 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9740 16.1854 35.8959 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3893 17.3603 36.3034 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6246 17.3037 38.0093 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5299 15.2541 40.3020 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6580 14.1574 40.9931 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2475 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1 0 0 0 0 0999 V2000 + 4.0178 13.4065 45.6241 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9075 14.8470 44.6733 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5425 16.5584 44.6235 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3279 17.7385 43.4314 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4017 17.5367 42.4844 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4490 16.4334 42.6464 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6311 16.4980 41.3128 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1906 15.0756 41.0467 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.5087 14.6322 39.9774 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3048 13.2979 39.4397 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7893 12.6468 39.8906 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5418 13.8530 41.3023 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1620 15.1071 41.0678 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1624 16.8845 43.5416 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4191 17.4186 43.4994 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6724 19.2625 44.1773 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4400 19.2264 44.7110 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0595 17.3266 44.7030 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7731 14.2813 40.9085 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8982 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2921 19.0566 40.2429 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7088 18.4616 39.1159 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7354 17.1216 39.0836 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3291 16.3714 40.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6219 15.1302 40.3617 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8126 14.8900 41.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3962 13.7134 41.7182 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7755 12.8603 42.3756 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5020 11.6494 41.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9909 10.7195 42.2938 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5815 9.9152 41.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0777 8.6145 41.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9476 7.9793 40.8378 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.4141 6.7615 41.1047 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9456 6.1396 42.2186 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3698 6.8997 43.2750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0417 8.1191 42.8924 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7135 10.5224 40.2440 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0287 11.5678 40.3308 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2406 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20.6486 40.3747 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6112 19.0187 39.0411 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5218 15.5101 40.2072 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3562 14.2906 41.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2117 14.6375 42.0580 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8876 13.7678 42.8648 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8229 13.8955 44.6071 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0138 14.1287 45.9463 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9199 14.6342 46.2422 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2648 15.5715 47.1569 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6882 16.9161 46.7615 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5619 14.0311 48.2444 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4958 12.9960 48.2662 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8707 12.6927 46.6749 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5862 13.4962 45.7463 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8519 13.3897 44.6801 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 18 1 0 0 0 0 + 8 16 1 0 0 0 0 + 10 11 1 0 0 0 0 + 14 11 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 8 1 0 0 0 0 + 16 7 2 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1203 17.9543 34.4021 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7656 19.0861 34.8820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2421 18.8981 36.4249 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0283 15.0353 37.9353 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5523 14.4502 39.0774 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2817 13.2994 39.8057 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7786 13.3668 42.5095 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1635 12.8903 43.7294 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 22 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 19 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 11 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 6.1035 10.2615 42.5176 C 0 0 0 0 0 1 0 0 0 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C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4222 12.8041 42.3004 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7114 12.1129 43.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 13 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 11 1 0 0 0 0 + 22 8 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 2 2 0 0 0 0 + 23 6 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 3.9670 12.0281 37.4074 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3690 11.8868 38.8352 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1679 11.5070 39.6986 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3701 11.3543 41.0783 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0113 10.3252 41.5437 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9677 10.6307 42.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5771 9.6938 43.8819 C 0 0 0 0 0 0 0 0 0 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V2000 + 0.7343 15.8236 37.8463 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2.1833 17.2344 37.9883 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2719 18.0385 36.6650 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7430 18.3995 36.2530 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9508 17.2260 36.4117 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1391 16.3102 37.5131 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9199 14.7011 37.6287 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4378 14.6981 38.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3208 13.9336 39.5851 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3313 13.9795 41.3861 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2903 12.9758 41.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5648 12.7652 42.8926 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9974 11.6683 42.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3587 10.9384 44.2633 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.5176 11.4367 45.4627 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5608 10.7104 46.5157 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7346 9.6491 46.0208 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6847 9.3539 44.3199 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0150 11.0935 41.6871 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4977 12.0038 41.0040 N 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40.8239 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0582 13.9956 39.7555 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6515 14.4998 38.4480 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0032 15.3713 37.7217 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7590 15.5619 36.6101 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.4190 16.4328 35.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1622 17.5493 35.6085 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0226 18.7142 34.7518 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3900 18.4939 33.6260 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7382 17.1329 33.2777 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6462 16.1899 34.2517 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5031 14.3629 36.5776 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6466 13.9030 37.8183 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5778 12.9821 38.3598 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2030 13.7942 43.0649 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0254 12.9521 43.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 10 1 0 0 0 0 + 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2.9010 16.2322 37.2565 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.8411 17.2280 36.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6503 17.0596 34.9501 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7565 18.1998 34.1874 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1975 19.5778 35.0410 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1805 18.7012 36.4403 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8657 14.8576 37.1431 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0686 14.3828 38.3404 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7427 13.1243 38.5909 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5639 13.9249 43.4305 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1943 12.8537 43.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 20 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 15 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 13 1 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35.4532 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7889 18.6222 34.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5547 17.4087 35.3392 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4248 15.2218 37.6398 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6805 14.6173 38.8322 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8002 13.1290 39.0327 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3696 12.8253 41.4498 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8172 11.9190 42.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 25 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 21 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 16 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 13 1 0 0 0 0 + 24 10 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 3.1081 19.6863 34.2146 C 0 0 0 0 0 2 0 0 0 0 0 0 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35.4373 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5623 18.2673 34.6444 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7014 17.0697 35.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5396 15.8627 34.6517 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5548 14.9046 37.3173 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7887 14.3159 38.5151 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6834 13.2256 38.8928 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3375 13.5567 43.6438 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1806 12.6979 44.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 15 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 13 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 3 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 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17.4840 35.6632 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3789 15.0912 37.5278 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3658 14.3590 38.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4253 13.6073 39.2389 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4718 13.0979 42.1033 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7035 12.5400 43.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 1 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 21 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 1 0 0 0 + 20 16 1 0 0 0 0 + 20 15 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 12 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 9 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 2 2 0 0 0 0 + 25 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 0 0 0 0 0 0999 V2000 + 4.0449 10.3381 42.5752 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0914 11.2541 43.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3282 10.9188 44.8304 N 0 0 0 0 0 0 0 0 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39.3473 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7421 13.1974 42.2395 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9765 12.6322 43.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 21 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 12 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 9 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 2 2 0 0 0 0 + 25 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 3.9453 20.4247 34.9836 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1279 19.2113 35.4354 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5927 18.2576 34.5437 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7511 16.9655 35.2685 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0933 17.4485 36.6539 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2310 16.3135 37.6866 C 0 0 2 0 0 3 0 0 0 0 0 0 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16.1693 40.7964 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4703 15.8092 39.2680 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.5390 16.7405 38.5738 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8503 16.2585 37.5192 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.7891 17.3708 36.3283 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2658 18.4098 36.0515 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7054 18.7176 34.7265 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.2453 18.6273 34.6178 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0062 19.9248 34.0298 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.8832 17.2987 35.3945 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3832 14.9660 37.7019 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9405 14.5842 38.7677 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2306 13.3022 39.1419 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4988 14.7320 43.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8739 13.5947 44.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9710 13.2497 45.6193 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 4 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 1 0 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38.2790 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9994 16.2306 37.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8701 17.3193 36.2045 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3138 18.7399 36.5013 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2890 19.4699 35.3393 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6389 18.8928 34.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4948 17.4153 35.0133 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0989 15.1586 37.1060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4847 14.4577 38.2814 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1824 13.2427 38.7355 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2818 14.3496 43.5675 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9173 13.3832 44.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 6 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 14 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 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0 + 2.6720 18.2514 34.1621 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0432 19.1357 34.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8575 20.3281 34.5183 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1954 18.6834 36.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8214 14.9462 37.2009 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0861 14.4498 38.3748 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7235 13.1619 38.6268 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6176 13.9684 43.4493 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2518 12.9157 43.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 22 15 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 13 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 3 2 0 0 0 0 +M END +$$$$ + + 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S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5550 15.0075 36.9643 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6681 14.4434 38.1796 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4408 13.2854 38.6836 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1007 14.3357 43.4293 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8203 13.4154 43.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 16 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 12 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 5.1740 10.4527 42.1836 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9434 11.2595 43.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2958 10.8334 44.5109 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8335 11.5387 45.6194 C 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34.0606 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3000 18.3856 34.0374 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7473 18.4209 34.4948 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1774 17.6576 35.5254 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0143 16.5111 38.0687 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5714 15.6679 38.8681 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5965 15.9187 39.9852 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7911 13.8168 42.1277 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9684 13.3441 43.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 21 1 1 0 0 0 + 15 16 1 1 0 0 0 + 15 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 15 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 7 1 0 0 0 0 + 25 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 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18.0251 34.6217 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0332 19.2815 34.3459 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7460 19.9367 35.3205 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9952 19.3673 36.7080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3509 18.1302 36.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5619 17.2950 37.9069 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3252 14.6575 41.1976 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8088 13.6467 42.1142 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1219 12.1013 44.0189 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 7 1 0 0 0 0 + 13 14 1 1 0 0 0 + 13 6 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 29 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 28 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 23 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 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42.6004 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1812 10.4009 42.9517 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2918 12.3241 43.6351 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9751 12.8481 42.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3898 12.1298 41.0563 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0695 12.7911 40.0266 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1503 14.2397 40.1148 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.5462 15.2766 39.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8939 15.8683 38.7223 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7877 16.4680 37.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6815 15.6381 36.4365 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3374 16.1290 35.2719 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3653 17.4020 34.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3140 17.8298 33.6437 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6216 19.1891 33.2815 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1801 19.9230 34.2527 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0236 19.4780 35.6738 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8113 18.2575 36.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9916 17.8303 37.2849 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9188 14.6526 40.9361 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8970 13.9101 41.9742 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7135 12.3026 44.6466 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 14 1 6 0 0 0 + 13 6 1 0 0 0 0 + 13 32 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 6 0 0 0 + 17 30 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 28 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 20 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 14 1 0 0 0 0 + 32 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 2.0897 14.7325 43.8408 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7084 15.4094 43.7208 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6329 15.0888 44.5653 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6153 15.6978 45.9364 C 0 0 0 0 0 3 0 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40.6448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5132 7.8403 40.0142 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0440 6.8070 40.5914 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1251 6.5852 42.0140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0885 7.6976 42.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1138 7.8951 43.7822 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 3 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 18 1 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 16 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 11 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 1 0 0 0 + 21 19 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 23 28 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 26 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 4.0478 15.9718 41.0095 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4537 15.6627 39.8809 N 0 0 0 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38.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0205 15.9571 37.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8538 16.6480 36.6651 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0929 18.1351 36.7568 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4774 18.7006 37.8563 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4942 17.9772 38.9618 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3060 16.6431 38.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 16 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 3 2 0 0 0 0 + 23 22 1 0 0 0 0 + 23 28 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 28 27 2 0 0 0 0 + 28 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 3.8089 14.4043 48.7225 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8878 13.1319 47.8429 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0456 12.8592 46.7406 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8094 11.4892 44.8597 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2659 11.6366 43.7601 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5573 12.4138 44.5619 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9046 13.7532 43.6892 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9284 12.8076 42.6052 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.7194 12.9375 41.3333 N 0 0 0 0 0 4 0 0 0 0 0 0 + 5.2692 14.3657 41.0482 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.6847 13.9187 40.8820 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.6766 14.3355 42.1425 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8877 16.8994 41.1897 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1362 16.8844 41.9356 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8359 15.5415 41.7842 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8928 11.5876 40.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5664 10.8417 40.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4152 11.5319 40.3705 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9597 11.3422 39.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3790 10.6525 37.8291 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2186 11.1257 38.8025 C 0 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44.2280 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9881 10.7266 43.5237 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5095 10.8202 41.9981 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6731 11.7696 41.4958 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.1783 11.5867 40.1724 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2389 10.4708 39.9993 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1187 10.1071 40.8127 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3318 8.2561 41.2763 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3938 8.4529 39.9288 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.5758 7.3682 39.6776 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.8479 7.2142 38.4259 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3660 7.7555 37.4940 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2915 8.2928 37.9483 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9937 8.7927 39.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4459 9.4505 39.5192 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8512 12.6097 42.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7931 13.3213 42.0598 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3276 14.3479 42.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6327 15.2051 42.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5725 15.1193 41.0892 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 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3.6857 15.2870 39.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7310 14.4042 40.5446 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7401 15.9721 38.9720 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0460 16.5245 37.7242 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0726 17.2474 36.7564 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2729 17.8771 35.8501 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9008 18.6189 36.6155 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4321 17.4395 37.5229 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9551 16.5589 38.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1746 11.9290 42.7676 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.7279 11.6947 43.0551 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1545 11.5193 44.4064 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4168 12.1797 45.4958 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3058 11.9987 45.1827 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 16 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 15 1 0 0 0 0 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0 0 + 1.3023 8.6036 39.0913 C 0 0 1 0 0 3 0 0 0 0 0 0 + 0.6657 8.0080 38.3935 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3660 6.9275 38.4746 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.8965 6.4947 39.7690 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2920 7.0953 40.4604 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2064 8.1531 39.7323 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1226 8.7827 40.3755 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3092 12.3212 42.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5671 13.3583 41.7400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7089 14.5788 42.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4767 15.5499 42.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5879 15.6335 40.7771 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 21 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 11 20 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 13 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 1 0 0 0 + 21 5 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 3 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 2.7188 14.9038 46.3039 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3448 14.7373 44.8362 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3382 14.0667 44.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3422 13.4632 44.8884 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3667 12.7163 44.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3903 12.1004 44.8932 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.3066 11.2850 44.3131 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2092 11.1319 42.9751 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2859 11.7250 42.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2813 11.5423 40.8771 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6017 10.4973 40.1937 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.4523 9.6630 39.8162 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9798 8.8875 38.8133 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3491 8.2499 39.4197 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7963 7.2514 38.7842 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8646 6.7062 39.1217 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3002 6.9611 40.4937 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6601 8.1944 40.7604 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6257 8.9273 40.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0093 10.2310 40.2101 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2772 12.5138 42.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0944 13.0310 42.2168 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2129 13.8671 42.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1931 14.4089 42.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8136 14.0702 41.0396 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 6 0 0 0 + 14 19 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 21 5 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 3 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 3.5780 15.4658 46.0786 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4124 15.3142 44.5666 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7117 14.0362 44.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2961 13.2077 45.1395 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7021 11.9186 44.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2860 11.0437 45.7205 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9816 10.1016 45.5521 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8864 9.7280 44.3207 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9618 10.2303 43.3926 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3985 9.5642 42.0518 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5377 9.4206 41.1677 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.8660 10.3980 40.2558 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0357 10.1640 39.5420 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3505 8.8268 39.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2378 8.3574 38.5288 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.4479 6.9400 38.4122 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.1024 6.1327 39.4279 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5586 6.6533 40.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6863 5.8934 41.5454 O 0 0 0 0 0 1 0 0 0 0 0 0 + 7.1114 7.9739 40.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2866 8.2965 41.5019 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6492 11.5801 43.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0508 12.4588 42.5442 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6127 13.6919 42.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1459 14.5967 41.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0225 14.0565 40.6321 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 22 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 10 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 5 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 3 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 26 0 0 1 0 0 0 0 0999 V2000 + 0.2466 15.9268 34.1742 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.0179 15.7477 35.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2375 14.8590 36.3338 C 0 0 2 0 0 3 0 0 0 0 0 0 + -0.2297 13.6135 36.2304 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.4450 12.6807 36.8699 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3859 13.2122 37.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9940 12.4481 38.6080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3999 12.4954 39.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1235 11.1421 40.0779 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6071 11.3007 40.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6763 11.0995 40.0576 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.8994 11.6612 40.7408 N 0 0 0 0 0 1 0 0 0 0 0 0 + 6.6693 13.2782 41.7656 C 0 0 0 0 0 15 0 0 0 0 0 0 + 5.6118 12.7183 42.6529 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4836 12.4756 44.0471 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9638 12.4889 44.5608 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7517 12.2055 45.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8690 12.5332 46.8435 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0494 12.1213 43.5800 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5079 12.0756 44.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6015 13.1444 44.4510 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6956 12.1587 42.2892 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.9803 12.0558 41.8829 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1293 13.6786 39.9722 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6293 14.5133 39.1902 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0130 14.3783 38.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4060 15.0545 37.5614 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 27 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 26 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 17 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 14 1 6 0 0 0 + 22 19 1 0 0 0 0 + 23 22 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 0.3135 6.4795 36.5573 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.1965 6.6413 37.9297 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0143 7.6679 38.3095 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.0003 7.4728 39.7782 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5038 8.5295 40.2694 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5657 9.2319 39.5211 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4473 10.1772 39.7320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9496 9.9347 39.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8969 10.9358 40.3855 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9644 11.4210 41.5755 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.0362 10.8682 42.1453 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2116 10.9578 43.6933 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1630 11.6936 44.2054 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3013 12.7256 43.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4285 13.6225 44.0637 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4937 14.3088 43.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7810 15.1916 44.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0652 15.0843 45.6615 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4912 14.2160 42.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7068 14.9754 41.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8677 14.6424 40.0837 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2222 13.2738 41.3858 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1384 12.4708 42.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4454 8.7867 39.6663 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6855 8.1592 38.7862 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1789 8.4883 38.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2789 7.9787 37.8214 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 6 0 0 0 + 10 23 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 16 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 19 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 14 2 0 0 0 0 + 24 8 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 2 0 0 0 0 + 26 6 1 0 0 0 0 + 27 3 1 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 5.6650 10.0201 45.9784 C 0 0 0 0 0 15 0 0 0 0 0 0 + 5.7785 9.2673 44.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5059 9.7940 43.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8829 10.4799 43.7325 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0029 11.4957 43.1193 C 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 2 0 0 0 0 0 0 + 5.4186 9.7374 42.0951 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.4731 8.8432 41.3279 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7421 8.7530 40.2914 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 24 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 6 0 0 0 + 13 12 1 0 0 0 0 + 16 21 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 6 0 0 0 + 21 22 1 0 0 0 0 + 22 14 1 6 0 0 0 + 22 23 1 0 0 0 0 + 23 11 1 0 0 0 0 + 23 13 1 0 0 0 0 + 24 5 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 3 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 31 0 0 1 0 0 0 0 0999 V2000 + 4.4077 12.5341 46.9476 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5921 11.4371 46.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6353 11.5394 44.8899 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.0000 12.3977 44.6819 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1311 13.0661 43.4733 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.8259 13.9533 42.8225 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4415 13.8300 41.0910 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2675 12.9100 40.1746 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4518 12.9147 40.9804 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1896 13.2133 40.6482 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1638 12.2165 40.5556 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5955 11.2879 41.0298 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0183 11.6895 42.1264 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0954 10.3791 41.6942 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6158 11.4071 43.3067 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4461 12.7879 42.4702 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3947 9.8558 42.0452 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0676 8.6128 42.4940 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.4895 8.7019 43.8689 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4748 7.0857 43.0353 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7794 12.3277 42.1446 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.6296 10.5487 42.4530 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8663 10.1650 43.7324 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9999 8.8128 43.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9231 8.2846 41.8465 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 21 1 0 0 0 0 + 10 11 1 6 0 0 0 + 10 9 1 0 0 0 0 + 10 16 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 13 1 1 0 0 0 + 14 17 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 24 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 16 1 0 0 0 0 + 21 5 1 0 0 0 0 + 22 15 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 3 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 18 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + 4.8900 14.2122 45.8479 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4402 14.3745 45.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1594 14.4982 43.6742 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4033 14.6618 43.5831 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1229 14.3046 42.6081 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6875 15.0901 42.0218 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4882 14.1634 40.7733 N 0 0 2 0 0 0 0 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40.5086 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1030 10.0035 39.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7875 10.4240 39.5617 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8927 9.6149 38.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4847 10.0230 38.8940 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.7119 9.2805 37.9772 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1653 8.0542 37.4643 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3826 7.5489 37.9285 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3291 8.3353 38.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5886 7.9232 38.6437 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4416 8.7393 39.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7514 8.2738 39.5364 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7648 7.4173 40.6475 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.1531 7.5319 38.4228 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1105 11.8424 42.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4806 12.8994 41.9180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8971 13.9237 42.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3500 14.9644 42.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6264 14.9737 40.6262 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 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38.6267 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5519 12.3261 38.0651 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 30 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 6 0 0 0 + 14 13 1 1 0 0 0 + 14 27 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 20 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 23 2 0 0 0 0 + 27 18 2 0 0 0 0 + 28 12 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 10 1 0 0 0 0 + 30 29 1 6 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 26 0 0 1 0 0 0 0 0999 V2000 + 3.3571 14.5639 45.6684 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1131 14.6180 44.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7001 13.6391 43.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4671 12.9013 44.1480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2599 11.9498 43.5928 C 0 0 0 0 0 0 0 0 0 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39.0419 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.0887 7.7143 38.8603 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.0746 6.7679 38.1467 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3115 6.7981 37.4217 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2627 7.4310 38.0087 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2092 8.2398 39.1328 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3091 8.8913 39.7205 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7474 12.2256 42.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9864 13.2386 41.5423 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4889 14.3377 42.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0428 15.3445 41.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4130 15.2607 40.1639 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 8 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 21 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 20 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 1 6 0 0 0 + 20 21 1 0 0 0 0 + 22 5 1 0 0 0 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36.6400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.6696 13.6508 37.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3095 14.8711 36.8561 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0171 15.4263 35.8511 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7820 16.6964 35.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5564 17.0478 34.5755 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7337 18.2662 34.2924 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4491 19.2994 34.9284 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7728 18.9553 35.6671 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4337 17.7180 36.2062 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.2801 12.7667 38.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1238 13.0837 38.7124 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5109 12.2578 42.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4516 12.8468 42.9681 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7728 12.8255 44.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3956 13.7165 45.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9178 14.6858 43.9155 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 29 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 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41.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7142 10.9025 42.1094 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1343 10.2818 43.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7733 8.8950 43.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4656 8.7665 41.7653 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 1 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 1 0 0 0 + 18 27 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 1 0 0 0 + 21 26 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 14 2 0 0 0 0 + 28 11 1 0 0 0 0 + 29 30 2 0 0 0 0 + 29 5 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 3 2 0 0 0 0 + 32 31 1 0 0 0 0 + 33 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + 4.9422 8.8114 39.8557 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1167 9.0863 41.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8780 10.1928 41.7741 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3744 11.0839 40.8216 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8440 12.1742 41.1820 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.9396 13.0610 39.9883 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9141 12.5441 38.5831 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5322 13.6207 39.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9813 13.6670 39.7859 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9098 15.0601 39.3198 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.4647 14.9481 38.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4445 15.2978 37.6947 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.6757 15.1909 36.0970 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.1957 15.1453 35.6631 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.5999 14.7200 36.6470 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9759 14.4778 37.9365 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3258 14.4856 38.4033 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8579 13.7552 39.8118 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8001 13.6588 40.9025 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.4917 13.2642 41.9606 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.6005 12.9134 43.0910 C 0 0 0 0 0 1 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41.7366 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5836 11.9777 42.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1619 10.9163 41.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8669 10.8432 39.9664 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4355 10.2916 39.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1011 10.8372 39.5534 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.2065 10.2466 39.0844 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4546 8.9691 38.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5817 8.1800 37.9496 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.5465 7.0339 37.7518 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6510 6.2701 37.9618 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7437 6.8541 38.6295 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4547 8.2893 38.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6860 8.9030 39.4152 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9496 10.1314 41.9852 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2340 10.0943 43.3158 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6116 10.9431 44.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8395 10.9034 45.5503 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8416 11.9838 43.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3686 13.0454 44.3568 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7464 14.0880 43.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3020 15.0426 44.6809 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5858 14.8813 46.0431 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 22 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 16 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 8 2 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 20 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 1.7406 13.7219 37.3919 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6783 12.4078 37.5917 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5875 11.7579 38.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3979 10.4496 38.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2716 9.8294 38.0114 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1519 8.4995 38.0962 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9606 7.7782 38.9779 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0189 8.4558 39.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8562 7.6863 40.5294 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8527 8.3117 41.2281 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0480 9.6957 41.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0099 10.3571 41.9607 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5331 10.7149 43.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9478 10.0255 44.3371 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4660 10.2793 45.6353 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8098 11.3608 45.8346 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4451 12.2206 44.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7143 13.3849 45.0540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4192 14.2093 44.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6982 15.3995 44.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4897 15.5675 45.7080 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7452 13.9207 42.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4648 14.8082 41.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6546 14.2409 40.4305 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4405 12.7591 42.5285 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7720 11.8945 43.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2918 10.3899 40.1735 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2590 9.8261 39.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 26 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 19 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 22 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 17 1 0 0 0 0 + 27 11 2 0 0 0 0 + 28 8 2 0 0 0 0 + 28 27 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 3.3490 16.0178 46.4209 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5256 14.9991 45.7645 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2559 14.8319 44.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8895 13.8673 43.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3053 12.8883 44.6808 C 0 0 0 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41.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7319 13.7293 40.3887 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1455 14.5914 39.4787 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 6 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 4 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 2.0049 15.4755 40.1900 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6542 14.4309 40.7694 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9758 14.7984 42.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8051 14.0016 42.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4584 12.9481 42.0500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3753 12.1400 42.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3213 11.2436 42.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2466 11.0964 40.5103 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0408 10.1561 40.0426 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4681 10.0570 40.4444 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4964 8.3478 41.0799 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2961 8.1558 39.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4084 7.1390 39.1506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4071 6.5912 37.8838 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5935 6.7789 37.1461 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4869 7.5082 37.8616 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3331 8.3461 39.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4348 9.1320 39.7157 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.0729 10.5287 42.7521 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2355 10.7042 43.9194 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3511 11.4659 44.6185 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4909 12.3296 43.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6648 13.2379 44.6477 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8338 14.0334 44.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1631 14.8792 44.7269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4737 14.8739 46.1631 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 19 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 1 0 0 0 + 10 11 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 12 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 9 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 24 23 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + -2.1360 13.4269 34.1320 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.6091 13.4379 34.7581 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.3164 12.5814 36.0024 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.4788 12.6638 37.0903 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3147 11.6888 37.5951 C 0 0 2 0 0 3 0 0 0 0 0 0 + -1.3347 11.0194 37.5702 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.5847 10.3926 38.0762 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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6.0393 10.8632 43.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3463 9.8868 43.9056 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1141 9.7519 43.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9497 8.7307 44.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2529 8.0813 45.1752 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 27 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 6 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 17 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 14 1 0 0 0 0 + 18 17 1 6 0 0 0 + 18 12 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 11 2 0 0 0 0 + 20 19 1 6 0 0 0 + 20 8 1 0 0 0 0 + 20 10 1 0 0 0 0 + 21 6 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 23 2 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 29 0 0 1 0 0 0 0 0999 V2000 + 5.1814 12.1512 47.8655 C 0 0 0 0 0 15 0 0 0 0 0 0 + 5.6496 11.6484 46.5773 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4979 11.8296 45.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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6.9054 9.7056 40.3625 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3344 9.7453 41.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7411 10.2544 42.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6889 10.8622 42.0932 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9843 11.5063 42.6262 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.9754 11.5276 41.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3825 11.8067 40.5318 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4679 13.4340 40.2565 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0271 14.1871 40.9550 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7597 15.6362 41.2526 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5309 16.0334 40.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6667 17.2933 39.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2624 17.4443 38.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3381 18.6637 37.7369 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0255 18.9540 36.5964 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6963 18.0308 36.1591 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6825 16.6249 36.7825 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9767 16.5469 38.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2320 15.5053 39.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9840 14.1023 39.4549 C 0 0 0 0 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41.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7797 15.5029 41.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3469 15.2169 39.7853 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 23 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 23 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 11 2 0 0 0 0 + 25 5 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 3 2 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 0 0 0 0 0 0999 V2000 + 3.1245 14.5866 46.0498 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0931 14.8628 44.6051 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7078 13.8946 43.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3571 12.8417 44.4753 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9123 11.8105 43.7907 C 0 0 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41.8559 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8455 15.1356 40.4654 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 8 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 12 1 0 0 0 0 + 22 5 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 3 2 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 5.7115 9.4827 47.1476 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3939 9.7948 45.7309 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1418 10.9423 45.2357 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9228 10.9671 43.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4945 10.0012 42.9364 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2216 10.0820 41.6148 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3494 10.9281 41.0456 C 0 0 0 0 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44.0901 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0575 11.9436 43.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 7 19 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 9 2 0 0 0 0 + 19 28 1 0 0 0 0 + 20 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 24 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 27 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 28 4 1 0 0 0 0 + 28 27 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 32 0 0 1 0 0 0 0 0999 V2000 + 4.1140 13.2286 48.1538 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7513 12.9554 46.8118 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4528 12.6080 45.8261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0509 12.0928 44.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1418 11.3680 44.6371 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5488 10.9383 43.4737 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9793 11.2052 42.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9980 10.6026 40.6449 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1946 9.3153 40.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0490 8.7851 40.2888 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1979 7.1845 40.9787 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5078 6.7466 41.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1242 5.7166 41.4787 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9178 4.9944 40.9332 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4662 5.5324 40.2410 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.5088 6.9858 40.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8907 7.3996 39.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4042 7.5455 40.6227 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.3034 8.7816 40.6854 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8511 12.0064 42.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1684 12.3294 41.0110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4576 13.4580 40.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6331 13.7645 39.8924 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7949 12.9466 38.8013 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4335 14.2446 42.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9556 15.4524 42.0150 O 0 0 0 0 0 0 0 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4.6303 12.1967 44.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2894 11.3779 44.9734 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8592 10.3471 44.6688 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7421 10.1618 43.5741 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8734 10.6551 42.6024 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3715 10.2403 40.9086 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9343 10.2357 40.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1666 11.0098 39.5426 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6632 10.6828 39.3077 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.3370 9.5329 39.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6184 9.0194 39.7561 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.8722 7.6494 39.9640 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.8219 6.6854 39.4826 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8312 7.2077 39.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0382 6.2408 40.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7490 5.2699 39.0837 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2259 4.5203 40.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6007 5.0815 40.3925 N 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3209 3.7690 40.5664 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6560 8.5968 40.2229 C 0 0 0 0 0 0 0 0 0 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42.3384 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5763 14.7768 41.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3472 15.9030 42.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3767 15.5602 44.0675 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2553 14.7095 40.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9059 15.9141 40.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4724 15.8663 38.9800 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0945 13.4644 39.9488 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7899 12.3105 40.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 29 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 1 0 0 0 + 9 10 1 0 0 0 0 + 9 18 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 16 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 20 7 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 21 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 22 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 25 2 0 0 0 0 + 29 20 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 28 0 0 1 0 0 0 0 0999 V2000 + 4.2969 13.8735 47.0158 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5386 13.0488 46.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4245 13.1797 44.8815 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5581 13.7185 44.4319 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6485 13.9754 43.0292 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.0198 13.9695 42.3550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4450 13.5765 41.3527 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9337 14.2907 40.3853 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5038 13.2329 40.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0333 12.6663 39.4463 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3415 12.9228 39.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9865 13.5523 39.3481 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.4838 13.4566 38.2709 C 0 0 2 0 0 3 0 0 0 0 0 0 + -0.2740 12.5918 37.4699 C 0 0 2 0 0 3 0 0 0 0 0 0 + -1.5615 12.0395 37.1041 N 0 0 0 0 0 2 0 0 0 0 0 0 + -1.7623 11.8943 36.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7393 12.0300 35.9484 C 0 0 0 0 0 1 0 0 0 0 0 0 + -0.9015 11.8876 36.1099 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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43.8667 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3276 13.5893 40.0891 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.7829 14.1824 40.4344 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7123 13.4489 39.2531 C 0 0 1 0 0 3 0 0 0 0 0 0 + 0.9795 15.5430 40.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5387 15.9615 40.6120 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3095 13.8673 38.6791 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.1722 13.7986 37.8816 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4484 14.3518 37.3620 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.8163 12.9877 38.4117 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0935 12.9632 38.7788 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 31 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 21 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 16 2 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 2 0 0 0 0 + 20 19 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 7 1 6 0 0 0 + 24 23 1 6 0 0 0 + 25 26 2 0 0 0 0 + 27 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45.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9980 12.2999 44.6728 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3141 12.3559 45.0976 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.7041 11.9452 43.7237 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6271 12.4233 42.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1721 11.6014 42.0683 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3555 12.3058 40.9668 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6274 13.5475 40.3488 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6147 14.3454 40.9632 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9318 15.9805 40.9947 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.0813 16.9668 41.1029 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6170 17.9712 39.8618 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5080 18.5914 39.5256 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5137 17.4268 40.2694 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8719 16.5802 41.2798 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4068 15.8851 41.0534 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7363 14.3254 42.0373 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2416 13.6471 41.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9357 11.9016 45.8035 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7253 12.2292 46.9629 C 0 0 1 0 0 3 0 0 0 0 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11.8052 34.2535 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1426 11.3284 35.2184 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7638 11.1414 36.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3099 10.1786 37.2429 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9045 10.1736 38.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0978 9.6724 39.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2784 9.0389 38.7172 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7495 7.6910 39.2269 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7272 6.2428 38.8079 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1783 5.3357 38.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7068 4.1760 37.9509 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2659 5.1226 38.9876 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8566 12.7692 41.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0792 13.8107 41.2353 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6009 14.7883 41.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5659 15.7902 41.7201 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0969 15.3821 40.1595 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8936 14.7552 43.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3593 15.3460 44.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5707 15.2158 45.6931 C 0 0 0 0 0 1 0 0 0 0 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43.9762 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5875 11.6943 42.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9457 10.8833 41.6769 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2087 10.8922 40.6225 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6833 11.9489 40.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3077 12.1408 38.6772 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0189 11.0391 38.4901 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4973 11.1024 38.7133 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2267 9.5607 38.6789 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.6926 9.6694 37.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2359 8.9878 37.3678 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1942 9.5398 36.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0366 8.9866 36.0458 C 0 0 0 0 0 1 0 0 0 0 0 0 + -1.1777 10.8515 36.3732 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.3166 11.1458 36.8742 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.9948 10.6542 37.4858 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1564 10.2849 38.1967 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3976 12.9278 41.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6569 14.1021 40.7558 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5061 15.0125 41.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0770 15.6099 41.4475 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0126 16.1862 39.9220 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.8373 14.8837 42.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3974 15.5534 44.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8412 15.3302 45.3323 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4863 13.6400 43.2367 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8261 12.7189 42.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 20 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 12 1 0 0 0 0 + 19 10 1 0 0 0 0 + 20 29 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 25 1 0 0 0 0 + 23 22 2 0 0 0 0 + 25 28 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 29 4 2 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 5.3285 11.9795 47.2884 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6419 11.5336 46.4671 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1228 11.5801 45.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0810 10.7300 44.5892 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3594 10.7871 43.3276 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7279 11.4184 42.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0561 11.2875 40.8897 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2487 10.4141 39.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9263 9.3541 39.7328 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3534 8.1783 39.1943 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0034 8.3429 38.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4724 7.2758 38.1592 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2450 7.4374 37.6893 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.6161 6.1205 36.7552 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.3541 8.2272 38.2358 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8563 9.4972 38.7508 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2113 9.4056 39.0589 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9669 10.4737 39.5641 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8301 12.3678 42.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1327 13.1894 41.8611 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1161 14.0877 42.2507 C 0 0 0 0 0 0 0 0 0 0 0 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39.3456 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.2785 13.8061 38.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2712 14.8009 37.7454 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8709 15.5333 36.6488 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7152 15.2107 36.0250 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.9519 14.2064 36.3730 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.2495 13.4749 37.4727 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1211 13.5877 40.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5688 14.9789 40.7035 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6280 15.5795 41.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7751 16.9105 42.0967 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2380 17.5923 40.8400 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 1 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 11 2 0 0 0 0 + 18 8 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 6 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 1 0 0 0 + 21 28 1 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38.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9238 11.7635 38.0408 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.7705 11.5843 37.5113 N 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3240 10.1415 37.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9101 9.9355 37.1153 C 0 0 0 0 0 3 0 0 0 0 0 0 + -1.3664 9.0521 36.6412 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.7239 8.4034 36.8572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.7798 8.1733 37.5477 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.1735 9.2375 37.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3859 9.4512 38.3852 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9189 10.1786 40.9949 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0605 10.0987 42.2904 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7094 11.0791 42.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9171 10.8443 44.3656 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4431 10.8496 45.3226 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9561 11.7065 46.4882 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.8495 9.5794 46.0783 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2281 12.2937 42.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9122 13.3680 43.2690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5686 14.5751 42.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0958 15.5360 43.5485 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3940 15.4499 44.9297 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 25 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 8 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 23 1 0 0 0 0 + 25 20 2 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 28 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 4.0315 15.8351 40.8689 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2939 15.7684 42.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8947 14.7585 42.4613 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6331 14.1606 41.4782 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0936 12.8511 41.5218 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3008 12.3258 40.3103 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3525 13.1346 39.0967 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1721 12.5724 38.7794 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1573 12.0012 38.8291 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9994 10.9355 37.6593 N 0 0 0 0 0 1 0 0 0 0 0 0 + 0.5386 11.2256 37.5598 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.0599 10.8646 36.5032 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.1087 11.6848 36.0834 C 0 0 1 0 0 3 0 0 0 0 0 0 + -1.7324 12.0674 36.8224 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.0187 11.7215 37.5286 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.2422 11.6818 37.8961 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.1829 11.6266 38.4717 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8719 10.7578 40.3587 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5302 10.4903 41.2756 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2334 11.0174 42.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7261 10.3168 43.6557 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8032 9.3198 43.5537 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.1481 10.0536 44.4851 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5269 12.1768 42.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1690 12.8047 43.8193 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8130 14.1610 43.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6482 14.6270 45.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7111 13.8887 46.2249 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 26 1 0 0 0 0 + 4 1 1 6 0 0 0 + 4 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 6 0 0 0 + 5 24 1 0 0 0 0 + 6 18 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 11 10 1 6 0 0 0 + 11 16 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 1 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 1 0 0 0 + 17 9 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 24 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 32 0 0 0 0 0 0 0 0999 V2000 + 5.6007 11.6490 47.9390 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.6329 10.9308 46.6940 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6099 11.0133 45.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2417 11.0915 44.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1046 11.0723 42.9331 C 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14.1760 42.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8438 15.1446 43.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1741 15.1084 44.4466 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8639 13.1014 42.9734 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3628 12.0679 42.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 3 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 29 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 25 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 28 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 29 5 1 0 0 0 0 + 29 28 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 0 0 0 0 0 0999 V2000 + 5.2814 8.3063 45.6025 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8796 9.1623 44.5706 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6781 10.1859 44.2631 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3897 10.7655 42.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6385 9.7883 42.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9915 10.1675 40.8297 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4008 11.3843 40.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8839 11.3636 39.2044 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4890 11.1801 38.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9119 10.1084 38.5433 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.4181 10.7723 38.3365 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.7846 10.6811 38.0170 C 0 0 0 0 0 3 0 0 0 0 0 0 + -1.7185 10.6273 37.2559 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.8954 11.1377 37.0380 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.2246 11.5266 37.5890 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.1431 11.3642 38.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6665 12.0761 38.8180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6042 12.4104 39.1737 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2894 12.2844 41.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8470 13.5722 41.5074 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7724 14.4182 42.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4956 15.6676 42.4135 O 0 0 0 0 0 0 0 0 0 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O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7867 14.0500 43.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5292 13.1373 44.3602 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1274 12.0656 43.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9194 11.1405 44.3168 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.6086 10.1411 43.7092 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4961 10.1185 42.3443 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6804 10.8759 41.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5785 10.6639 40.2184 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3255 10.0218 39.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3219 8.7113 39.6880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9670 8.1248 39.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8036 6.7630 39.3919 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7000 6.2235 38.6375 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.6933 6.9241 38.4020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.8703 8.2798 38.4119 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9524 8.8990 38.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0142 10.2284 38.9955 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1616 10.7263 39.3444 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9826 11.9135 42.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1889 12.9475 41.6859 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7166 14.0579 42.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2175 15.0607 41.7079 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0961 14.8065 40.3208 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 21 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 13 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 11 2 0 0 0 0 + 21 5 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 3 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 33 0 0 1 0 0 0 0 0999 V2000 + 4.7521 12.6988 48.3392 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8637 11.9574 47.2513 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9849 11.7141 45.8566 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5886 11.5238 44.8957 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7559 11.4286 43.4556 C 0 0 0 0 0 0 0 0 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40.8863 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6166 14.5344 41.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7883 13.3744 40.7297 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1429 12.2071 41.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4254 11.0334 40.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2950 10.8493 39.2737 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9980 10.4488 38.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8334 9.0393 38.6347 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6056 8.6076 38.0672 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.7256 9.6220 37.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4294 9.2780 36.9954 N 0 0 0 0 0 2 0 0 0 0 0 0 + -1.3678 10.3081 36.6666 C 0 0 1 0 0 3 0 0 0 0 0 0 + -2.4908 10.1462 35.8626 C 0 0 0 0 0 1 0 0 0 0 0 0 + -1.4749 11.3570 37.3140 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.3350 11.6250 37.8697 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.7715 10.9289 38.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0321 11.3782 38.4408 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9488 9.9601 41.4191 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1305 10.0293 42.7397 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7924 11.0808 43.3839 C 0 0 0 0 0 0 0 0 0 0 0 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37.4589 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.5640 7.8082 37.7537 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.5644 8.5612 38.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8436 7.8332 38.6129 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9200 8.6179 38.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7224 11.6946 41.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0790 12.8380 41.4862 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8157 13.8930 42.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2540 15.0177 41.8978 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0976 15.0140 40.4957 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9161 13.7355 43.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4941 14.6915 44.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6869 14.3514 45.9603 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5338 12.5893 44.2004 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9791 11.5787 43.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 18 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 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39.7154 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.6349 6.6961 39.8903 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7494 5.5035 39.2259 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9278 4.6118 39.3356 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8718 3.3393 38.7128 O 0 0 0 0 0 1 0 0 0 0 0 0 + 7.7780 8.8171 40.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6036 9.3768 39.8657 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1728 12.5073 41.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6428 13.1526 40.6153 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0484 14.4205 40.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3864 14.7578 39.9133 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3775 14.0751 38.7015 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0435 14.8892 41.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6117 16.1263 42.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7562 16.6707 43.4034 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4381 14.1433 43.1975 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0233 12.9961 43.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 3 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 23 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 8 1 6 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9.5527 40.9558 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.2677 8.8047 40.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8843 9.0436 38.6897 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7696 8.6146 37.7331 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.0917 8.0845 36.5883 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2990 8.0922 36.6341 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.2273 7.5015 38.1637 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4520 7.3612 39.5837 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7103 7.8054 40.4783 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.7466 7.3437 41.8156 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2624 8.1330 42.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1791 7.6119 43.9127 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5926 6.5466 44.2054 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.3737 5.6264 45.1019 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7414 11.9879 42.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5635 12.2618 41.2711 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8236 13.3038 40.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2973 13.3562 39.4638 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6738 12.5135 38.8992 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5609 14.2025 41.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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0 1 0 0 0 0 0999 V2000 + 7.9478 8.5189 45.3628 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.3130 8.7560 44.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2772 9.6653 44.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0926 10.4797 45.3093 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2212 11.5348 45.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8125 12.1887 46.3804 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8519 13.0648 46.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3182 13.3015 45.3558 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6546 12.7325 44.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5627 12.8205 43.0152 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9807 13.6687 42.0607 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2077 14.9766 42.1904 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2802 15.7102 41.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1834 15.1210 39.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0401 15.9225 38.8984 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6465 15.2594 37.7050 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8305 14.0059 37.4446 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6180 13.3854 36.1930 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9522 13.2105 38.5385 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1850 13.8020 39.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2956 12.9149 40.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5423 11.7205 40.4753 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7015 11.8267 44.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1193 10.9765 43.0192 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2138 10.2348 42.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9261 9.7458 41.8687 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9359 9.6464 40.7494 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 1 0 0 0 + 17 16 1 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 14 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 11 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 9 1 0 0 0 0 + 23 5 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 + 25 3 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 1.4651 15.0592 36.7719 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.6392 13.7479 37.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2567 13.5780 38.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1097 14.3937 38.8163 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0626 14.8301 39.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 15.9376 40.2188 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6402 16.1532 40.7489 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1230 15.1808 41.3358 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4699 14.4596 41.5790 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.4339 13.5554 42.2011 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1329 12.8785 43.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8537 11.6856 43.0922 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9979 10.9787 44.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0948 11.4151 45.3962 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.9232 10.6004 46.3656 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7703 11.2540 47.6675 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7225 12.4942 48.1189 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8441 13.1582 47.1305 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.0649 12.6563 45.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0676 13.5492 44.8311 C 0 0 0 0 0 0 0 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2.9440 14.9705 38.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2511 15.6707 38.9825 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3607 15.2111 40.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3782 15.8514 41.3088 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8550 15.3294 42.4850 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8539 14.1322 42.5095 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3636 13.6121 41.7136 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4148 11.7869 41.4245 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9147 11.2724 41.8190 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.1785 11.8465 41.5366 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9418 11.5360 42.6035 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5616 10.7918 43.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5859 10.1194 43.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8286 10.4141 42.3726 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3729 9.2704 44.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9049 9.7821 45.7124 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.3500 8.8234 46.3155 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.9641 10.4143 44.8585 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3776 10.3980 44.9634 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4867 14.1085 40.4594 C 0 0 0 0 0 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5.1436 14.4058 38.7665 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5649 13.3991 39.1307 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8941 12.5983 39.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4700 11.0595 40.0541 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0037 10.8612 41.4386 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.1200 10.6232 41.7397 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7259 10.6376 42.8920 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8644 10.4219 43.7903 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.7847 10.6566 43.6252 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.2963 10.3770 42.2484 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0118 10.8101 44.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7245 10.7425 45.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7324 10.3073 46.9609 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6106 10.4830 45.3256 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4751 10.7270 46.0567 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6652 12.8245 39.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6994 11.7412 40.0484 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3178 11.8871 39.9208 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.4445 10.7153 40.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8239 9.8642 40.8755 C 0 0 0 0 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16.8934 39.4096 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5780 15.5154 39.7984 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.2446 15.4057 40.8582 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5599 14.2026 41.1207 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9638 13.0874 40.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2803 11.5706 40.4054 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5633 11.2341 41.5751 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.4363 10.5923 40.9203 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8142 10.1894 41.8118 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8242 10.1292 43.0762 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.2300 9.2112 43.9314 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.0335 9.2352 45.4210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.7344 10.1097 45.9578 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4825 10.8067 45.1498 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.5959 12.0185 45.7196 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4464 13.0748 46.1964 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5258 12.6477 47.7751 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3334 13.2696 45.1832 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8616 14.1090 46.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2557 10.7770 43.7595 C 0 0 0 0 0 0 0 0 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46.4077 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4424 11.7206 45.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9066 12.9066 45.7525 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0163 13.7793 45.7902 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1662 13.6798 47.4566 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3232 14.8853 45.7994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7355 13.4503 44.9058 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5323 11.3764 44.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4797 12.3063 43.0388 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1247 11.9542 39.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1337 10.6956 38.7080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6320 10.4554 37.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0425 9.5766 36.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2048 8.5369 37.4833 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.5672 10.8597 37.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6922 10.5591 36.5315 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5061 11.5438 36.4000 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.3786 12.1020 37.7633 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2395 12.7388 38.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 6 0 0 0 + 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C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.9721 13.8150 37.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2693 13.7015 35.8008 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9279 14.9395 34.9272 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.9445 14.9235 37.3025 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5325 14.9811 38.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 19 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 18 1 1 0 0 0 + 20 17 1 0 0 0 0 + 21 15 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 6 2 0 0 0 0 + 24 23 1 0 0 0 0 + 25 24 2 0 0 0 0 + 26 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 31 2 0 0 0 0 + 28 25 1 0 0 0 0 + 29 28 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 3 2 0 0 0 0 + 32 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 31 34 0 0 1 0 0 0 0 0999 V2000 + 1.9274 12.5417 35.3173 C 0 0 0 0 0 2 0 0 0 0 0 0 + 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42.8292 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6508 8.9983 44.1132 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1757 9.9848 44.9316 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6860 11.1760 44.4898 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.3403 12.0679 45.3531 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4403 12.6623 46.1649 S 0 0 1 0 0 3 0 0 0 0 0 0 + 5.2057 12.4589 46.2167 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1934 13.0371 47.5079 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4881 13.7264 45.1564 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4685 14.1563 45.7124 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1190 11.2492 43.2973 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3787 12.2414 42.9079 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0953 14.4829 39.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8643 13.4562 38.5642 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8407 13.8433 37.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4094 13.0527 36.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8024 11.7016 36.5358 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8473 15.1359 36.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7026 15.6009 35.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5477 16.8798 35.4752 C 0 0 0 0 0 1 0 0 0 0 0 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6350 12.8941 38.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9027 12.0921 37.6208 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9490 10.9166 38.1334 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4099 14.0816 37.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8037 14.6637 36.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0915 16.0617 36.5506 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4504 14.9839 38.7322 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1251 14.7989 39.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 8 7 1 6 0 0 0 + 8 20 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 19 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 18 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 6 1 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 26 23 2 0 0 0 0 + 26 29 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 21 1 0 0 0 0 + 30 3 1 0 0 0 0 +M END 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40.7548 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2489 15.7849 40.6214 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9996 16.4239 39.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5005 17.7125 39.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7736 18.6632 39.4147 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0748 15.8740 38.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6249 16.4299 37.4509 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6226 15.8254 36.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4263 16.5189 35.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0748 17.5990 35.2405 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.8756 14.7026 37.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2493 14.5148 36.5857 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3070 13.0384 36.6299 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.4893 14.0251 38.1513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5704 14.6891 38.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7930 11.6734 40.7467 N 0 0 2 0 0 0 0 0 0 0 0 0 + 5.5123 11.6694 41.3545 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 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40.4905 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9546 7.9569 41.5215 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4209 8.3569 42.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3413 7.4767 43.8103 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8459 7.7708 44.9509 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5456 9.1242 45.0942 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.5625 10.0864 44.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0251 11.3847 44.2776 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4271 11.9799 45.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4948 11.4673 46.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0885 13.3724 45.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8239 13.4713 44.9303 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9213 14.2461 45.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9916 9.6519 42.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9049 10.4119 41.8229 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 11.9994 39.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6645 12.9779 40.3109 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9894 14.0803 40.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3470 14.9557 42.0373 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5768 14.7326 42.3253 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8470 14.3293 40.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1980 15.4584 40.5721 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3519 15.9753 39.8237 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2394 13.4059 39.1555 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8801 12.2176 38.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 33 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 24 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 22 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 19 2 0 0 0 0 + 22 15 1 0 0 0 0 + 23 22 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 26 1 0 0 0 0 + 31 30 1 0 0 0 0 + 32 29 2 0 0 0 0 + 33 32 1 0 0 0 0 + 33 24 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 36 0 0 1 0 0 0 0 0999 V2000 + 5.4227 17.0315 41.6423 C 0 0 0 0 0 1 0 0 0 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13.6173 47.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5383 14.5682 47.8912 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0928 13.6379 45.7744 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5559 12.6139 45.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6693 12.6247 43.6419 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9515 12.7444 40.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1670 14.1138 40.6919 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6008 15.1899 40.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7988 16.5174 40.5168 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3004 16.5215 41.5965 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8407 15.0023 38.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6620 16.0327 38.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0054 15.7252 37.1206 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3542 13.6788 38.6432 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9467 12.5416 39.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 28 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 18 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 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C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.9933 6.7097 41.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3867 6.0674 41.0535 N 0 0 0 0 0 1 0 0 0 0 0 0 + 7.6125 7.6977 42.0602 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5488 8.7470 43.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9092 9.8647 42.8764 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7862 12.5630 41.3271 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8789 11.3805 41.2724 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8009 11.2470 40.5233 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.2456 9.8756 40.5831 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4688 9.3178 42.6921 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2.4036 12.2163 40.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7155 12.2357 39.8879 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5236 14.8490 39.9597 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.1952 13.8168 40.7605 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5076 13.2612 40.1927 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 8 7 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 1 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 13 2 0 0 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11.8908 41.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 33 1 0 0 0 0 + 3 2 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 6 2 0 0 0 0 + 10 23 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 1 0 0 0 + 14 21 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 6 0 0 0 + 21 11 1 0 0 0 0 + 22 11 2 0 0 0 0 + 23 8 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 33 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 29 2 0 0 0 0 + 28 25 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 32 29 1 0 0 0 0 + 33 32 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 33 36 0 0 1 0 0 0 0 0999 V2000 + 3.3550 17.0916 36.3950 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5931 17.0979 37.0880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1636 15.9296 38.1514 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.6267 16.1857 38.6643 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2135 15.2126 39.2302 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3792 14.3532 39.5925 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.2827 13.5037 40.0067 C 0 0 0 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41.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5723 14.0413 42.7503 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.1849 14.8663 39.4198 C 0 0 1 0 0 3 0 0 0 0 0 0 + -0.1452 15.0721 38.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3818 14.5658 39.5577 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0142 15.6337 38.8557 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5776 15.7309 39.0631 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 3 33 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 7 1 1 0 0 0 + 8 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 18 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 14 1 0 0 0 0 + 22 23 1 6 0 0 0 + 22 11 1 0 0 0 0 + 24 25 1 6 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 1 0 0 0 + 27 28 1 0 0 0 0 + 29 30 1 1 0 0 0 + 29 26 1 0 0 0 0 + 30 31 1 0 0 0 0 + 32 29 1 0 0 0 0 + 33 32 1 6 0 0 0 + 33 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 35 0 0 0 0 0 0 0 0999 V2000 + 2.1343 18.5120 41.8629 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4999 17.5752 42.2261 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5253 16.0048 42.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0733 15.3577 42.6545 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3461 14.3030 42.6636 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7175 13.4769 41.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7931 11.7725 40.8770 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6985 11.1091 41.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2705 10.7284 43.0973 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0754 10.1759 43.9708 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2948 10.1215 43.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1564 9.3518 44.5448 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.4780 9.1148 44.2085 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.8780 9.4463 42.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0486 8.8950 42.2966 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.4999 8.8868 43.1068 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1844 7.3183 43.8136 C 0 0 0 0 0 1 0 0 0 0 0 0 + 10.5459 9.9688 44.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6084 8.9874 42.4974 O 0 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46.2194 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8027 11.3416 45.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3651 10.2308 46.2310 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2392 9.0636 45.6103 S 0 0 1 0 0 3 0 0 0 0 0 0 + 7.2540 8.7690 44.0266 N 0 0 0 0 0 1 0 0 0 0 0 0 + 7.8866 9.3542 44.9601 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9398 8.1861 46.2244 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.7479 11.3108 44.1997 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2209 12.0109 43.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0343 11.7677 42.2393 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0621 14.0205 39.0485 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0299 13.4370 38.6604 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.8299 14.7585 38.3276 C 0 0 2 0 0 3 0 0 0 0 0 0 + -0.3302 15.4116 38.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2397 14.9355 39.8730 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.9671 14.8228 37.5009 C 0 0 1 0 0 3 0 0 0 0 0 0 + -0.1926 14.8631 36.7499 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2930 14.9568 36.2817 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4032 15.6082 37.6136 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3384 15.2812 38.5730 C 0 0 2 0 0 3 0 0 0 0 0 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13.1465 39.2778 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5197 12.9121 40.1589 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4597 12.3069 39.3614 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7117 11.6087 39.8727 N 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5245 12.3201 41.6126 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2852 12.5365 42.5488 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3113 11.7858 43.7434 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9935 11.1370 43.7209 C 0 0 2 0 0 3 0 0 0 0 0 0 + 6.7118 10.1738 44.2917 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6254 9.6199 43.2475 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.7420 10.2716 45.8966 S 0 0 2 0 0 0 0 0 0 0 0 0 + 5.9460 10.4559 46.9589 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3864 11.2619 46.2065 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6237 9.1858 46.0320 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2418 11.1807 42.7384 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7791 12.0995 41.9657 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8849 12.3453 41.0905 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6276 15.5563 38.4445 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2768 15.2748 37.2459 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5221 16.7588 37.1512 C 0 0 0 0 0 1 0 0 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+ 27 30 0 0 1 0 0 0 0 0999 V2000 + 2.2275 14.7535 34.3968 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.8987 13.7102 35.2854 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3657 14.0674 36.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9947 15.2770 36.8307 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3788 15.6862 38.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0192 16.7351 38.4981 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2195 17.2999 39.7894 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7107 16.6008 40.6429 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2514 15.4177 40.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4502 14.7788 41.5132 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5504 13.9969 42.2750 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1473 12.7452 41.7831 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5496 11.8345 42.5738 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5819 12.1305 43.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8715 11.1253 44.7887 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6782 11.3492 46.1011 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3991 12.5595 46.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1944 12.8579 47.8811 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0900 13.5123 45.7168 C 0 0 0 0 0 3 0 0 0 0 0 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V2000 + 8.7530 9.3760 44.9672 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.0390 9.4864 44.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7469 10.1068 44.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3085 10.7494 45.2221 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3467 11.6214 45.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7462 11.9734 46.3498 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9690 12.7818 46.2266 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7628 13.3222 45.0571 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1274 12.7797 44.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5121 13.0511 42.7624 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9675 13.6313 41.4727 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2677 14.9980 41.4900 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0597 15.6285 40.4488 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2964 14.9838 39.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5675 15.7495 39.0104 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.4133 15.0652 38.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1490 13.9155 38.3694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.4106 15.1075 37.2666 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2236 12.9587 38.9832 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1136 13.4290 39.6940 C 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0 0 0 0 0 1 0 0 0 0 0 0 + 5.7327 9.1607 45.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7803 9.8710 44.9680 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.0199 11.1057 45.4047 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2499 11.8787 44.5113 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.3238 12.8124 44.6300 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3960 13.0827 43.0312 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1860 12.7320 41.6058 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2109 12.4451 41.9906 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.7287 12.7297 40.7862 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3698 13.4568 40.8622 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9055 13.7560 41.7812 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1395 15.0974 41.6778 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8172 15.4407 40.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0988 16.2740 39.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2224 17.4691 41.3147 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6882 16.1844 38.6890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7686 15.4027 37.8310 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3181 17.5422 36.7164 Cl 0 0 0 0 0 15 0 0 0 0 0 0 + 2.3170 14.4960 38.2690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 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3.2750 15.0305 40.4225 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1187 15.0706 41.8056 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6798 14.0708 42.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2126 12.9731 41.6769 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7988 11.9033 42.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5760 10.9038 41.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7401 10.9655 40.2514 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5483 10.2023 39.4387 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.0932 10.5994 39.2275 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2460 9.1731 39.4903 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6978 8.3024 38.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9232 7.5626 37.9243 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1014 6.9418 37.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1147 6.4151 35.8846 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5287 6.6619 36.8052 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5724 7.2232 37.6807 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0848 8.3128 38.3825 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.0222 9.0612 39.0563 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1512 10.0030 42.4572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1020 9.9340 43.7262 N 0 0 0 0 0 0 0 0 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14.4542 37.5158 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4387 13.2402 38.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5025 12.1462 37.7649 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0355 11.1029 38.4103 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4071 11.1910 39.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8949 9.9890 40.1970 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2467 9.8958 40.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2839 9.7712 39.5594 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.5244 9.6412 39.9792 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.7879 9.6633 41.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1765 9.4146 41.6177 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.8136 8.8232 43.1284 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0848 9.3145 43.8206 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9824 9.6744 43.6177 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.9453 10.1232 44.5533 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2942 10.0348 45.7800 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9177 10.9268 46.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7928 11.5502 47.4097 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3892 10.9772 47.3578 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7121 9.7719 42.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 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C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.1695 9.5184 45.7319 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4020 10.0975 44.6080 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3901 10.9081 44.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6762 10.9256 43.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8127 10.2387 42.3777 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3898 13.2457 40.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8398 11.9044 40.0779 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2170 11.7290 38.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7438 10.6009 38.3187 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3185 9.9006 39.3203 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2223 12.3450 38.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7923 12.0712 36.8253 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0175 10.8729 36.2852 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1417 13.6706 38.2626 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3140 14.1784 39.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 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3.2981 16.3337 40.8806 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6619 17.2428 40.0735 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5681 16.7957 38.7624 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2211 15.6703 38.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2015 15.2879 36.9374 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6516 14.0901 36.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5339 13.7482 35.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7179 14.7089 34.3091 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3214 13.0778 37.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8066 12.0154 36.8796 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7285 11.0272 37.7700 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4874 13.4300 38.6620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8167 14.7883 39.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1172 12.2430 41.5461 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9186 11.4829 42.2406 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8412 11.7168 43.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 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41.6844 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.0995 12.3675 41.1601 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3853 13.7852 40.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5931 14.7218 41.0127 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7666 15.9603 40.4320 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1097 16.0069 39.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1976 16.9646 38.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1953 16.9036 37.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1464 17.9963 36.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6820 19.0079 36.6677 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2364 20.1595 35.6439 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5740 20.1810 34.8411 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3661 19.0140 34.7422 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4098 18.0649 35.7170 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6038 15.8391 37.9776 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1179 15.2854 39.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7407 14.3128 39.8184 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8090 11.7156 42.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4793 11.9782 43.6113 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1976 11.7634 44.8189 C 0 0 0 0 0 0 0 0 0 0 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.5006 5.2076 39.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6588 5.2767 39.3964 N 0 0 0 0 0 1 0 0 0 0 0 0 + 7.8573 4.3188 40.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8581 9.2467 40.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6983 9.5158 40.6823 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7693 13.1366 41.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0638 13.6272 40.7622 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6029 14.8877 40.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8307 15.2026 39.5338 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8407 14.2994 38.4962 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6218 15.5905 41.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1929 16.8838 41.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4323 17.6171 42.7449 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1309 15.0745 43.0140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6942 13.8101 43.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 7 1 6 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 11 2 0 0 0 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0.0257 9.8305 37.3162 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.1412 8.9290 36.2634 C 0 0 0 0 0 3 0 0 0 0 0 0 + -1.6235 8.2056 35.8623 C 0 0 0 0 0 2 0 0 0 0 0 0 + -1.3289 8.2901 36.7842 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.6652 9.6613 37.7653 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.4562 10.9011 38.1635 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.5735 11.2624 39.0730 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.7646 9.9058 41.8342 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4114 9.8501 42.9859 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3473 10.9077 43.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5835 10.7848 45.1754 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0752 12.0362 43.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0545 13.1370 43.9825 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7638 14.3224 43.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7326 15.4027 44.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7382 15.1750 45.4035 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 23 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 18 1 0 0 0 0 + 11 10 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45.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5922 12.3444 45.4662 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4652 10.6109 44.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5664 11.2867 43.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4326 10.2583 38.8881 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4797 10.4401 38.0282 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1001 11.7846 37.9885 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9760 12.3138 36.6116 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2242 12.0857 35.7754 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5668 11.1387 35.4564 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2499 12.7044 39.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0986 14.0459 38.9123 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2181 14.9080 40.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2625 16.3146 39.8877 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1846 16.8397 38.7540 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 17 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2615 15.0087 42.2913 C 0 0 2 0 0 3 0 0 0 0 0 0 + 0.1968 15.9769 42.8637 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0933 16.2100 44.3001 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 31 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 23 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 1 0 0 0 + 8 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 21 15 1 1 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 29 30 1 1 0 0 0 + 29 25 1 0 0 0 0 + 31 32 1 1 0 0 0 + 31 30 1 0 0 0 0 + 32 33 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 27 30 0 0 1 0 0 0 0 0999 V2000 + 2.7284 11.9920 39.6480 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9679 13.3856 40.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4946 13.0729 41.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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37.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1656 14.9289 37.0155 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0051 13.8392 37.2200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8772 13.4465 38.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6064 11.9424 39.0959 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5472 11.3715 39.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4575 10.9387 39.3213 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1926 10.1471 40.1202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1344 10.0958 41.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9863 9.2334 42.1885 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.8709 8.3427 41.4349 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.0758 8.5074 40.4125 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9247 7.8368 40.8130 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1090 7.3149 42.2376 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2390 9.6000 43.5076 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3803 10.2042 44.3065 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3373 10.7233 43.6574 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3265 11.1615 44.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5368 11.3693 45.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0712 10.0942 46.5021 C 0 0 0 0 0 1 0 0 0 0 0 0 + 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0299 10.4107 44.4379 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1933 9.6677 43.2863 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9369 10.2190 42.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1328 9.3559 41.0514 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9190 8.8515 40.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5581 7.8051 40.3073 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3291 7.5574 39.5271 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6773 8.2684 38.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4959 8.2040 38.0054 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.0858 9.1853 37.4430 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.8033 10.2454 36.7681 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7258 10.2299 37.5009 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.5346 11.1713 36.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6846 11.4832 35.8023 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8775 12.2017 35.3367 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7035 11.2085 34.1838 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7200 11.1495 33.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1598 10.5170 32.2554 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9960 12.3864 33.6065 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2074 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0 + 5.8361 11.1750 44.6966 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5368 11.0979 46.2340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8315 10.8575 46.9992 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8056 10.7509 46.8890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9926 10.9165 48.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4004 10.1648 45.5503 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.1062 10.7617 44.3730 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.1653 10.5202 42.8760 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0129 12.7589 39.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5882 13.6086 40.1287 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7273 14.7496 40.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5847 15.3883 40.7886 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6684 14.9666 42.1663 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 22 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 21 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 20 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 17 3 0 0 0 0 + 16 18 2 0 0 0 0 + 20 14 1 0 0 0 0 + 20 19 1 6 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37.6216 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.5755 6.6987 36.6407 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2807 7.2563 36.3229 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5802 6.6193 35.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3175 5.6406 34.3322 N 0 0 0 0 0 1 0 0 0 0 0 0 + 1.3490 6.5185 35.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8194 8.3108 38.1966 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6609 9.0887 39.0188 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.9591 9.6970 39.9129 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7848 12.1298 43.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3528 13.2680 42.3742 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9153 14.3139 42.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6640 15.4877 42.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1838 15.3291 40.8111 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 26 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 12 1 6 0 0 0 + 11 10 1 0 0 0 0 + 13 11 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 1 0 0 0 + 17 16 1 0 0 0 0 + 17 23 1 0 0 0 0 + 19 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37.5214 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.2696 6.9203 38.5013 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.4506 7.3503 39.4717 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9048 6.5835 40.4315 O 0 0 0 0 0 1 0 0 0 0 0 0 + 7.1879 5.8613 40.6081 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.3282 5.0771 42.2577 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.5225 5.5281 39.7117 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.9282 8.5030 39.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9080 8.8643 40.0799 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2548 12.2323 42.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7130 13.0577 41.1992 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2914 14.3059 41.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8299 15.1051 40.7491 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5348 14.5654 39.4665 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2308 14.5923 42.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8071 15.8418 43.2392 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7261 15.9597 44.7942 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6992 13.7290 43.8681 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3185 12.5615 43.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 1 0 0 0 + 5 4 1 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35.9949 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0929 19.0364 36.4525 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0405 16.4954 38.3933 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3400 15.6959 39.2265 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4057 14.4240 39.5239 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3131 12.5622 43.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4670 11.8379 43.5251 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8756 11.7603 44.8815 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.0059 11.0378 45.0240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3916 10.8537 43.3626 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 28 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 25 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 24 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 23 1 0 0 0 0 + 19 24 1 1 0 0 0 + 20 21 1 6 0 0 0 + 20 19 1 0 0 0 0 + 20 23 1 0 0 0 0 + 22 21 2 0 0 0 0 + 25 15 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 14 1 0 0 0 0 + 27 11 2 0 0 0 0 + 28 5 1 0 0 0 0 + 29 28 1 0 0 0 0 + 29 30 1 0 0 0 0 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41.8677 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2583 4.8220 41.9323 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4227 3.6083 41.7863 C 0 0 1 0 0 3 0 0 0 0 0 0 + 9.0593 2.6219 41.9043 N 0 0 0 0 0 1 0 0 0 0 0 0 + 7.5226 3.4580 42.7283 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.4916 8.0127 41.1806 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.0516 9.1447 40.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2963 10.3005 40.3700 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.4679 13.2871 41.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6501 12.3066 40.8005 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4307 11.9274 40.9529 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.8894 10.8063 40.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1834 10.0653 39.5919 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.1330 13.0319 41.4783 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.2094 13.4476 40.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8941 14.8718 40.9432 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5753 13.7287 42.7867 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8375 13.9867 42.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 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40.2299 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6759 10.8387 41.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6142 10.3167 41.8615 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.9467 9.9952 43.1755 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.2595 10.3806 44.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1353 10.2052 45.4758 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3703 11.1457 46.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0345 11.3483 47.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0865 11.8413 45.1102 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5055 12.9387 45.3363 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1246 13.9299 45.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4726 14.8776 46.0684 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7113 14.1824 44.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4445 11.1948 43.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1199 11.4157 42.5867 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2545 12.4113 39.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2202 11.3417 40.1262 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.0543 11.2574 40.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3200 10.2620 40.1995 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8126 9.6400 40.7931 C 0 0 0 0 0 1 0 0 0 0 0 0 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43.2323 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.1573 11.0378 43.6044 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.3528 10.3170 44.6648 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1465 9.5195 45.0636 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3576 8.6044 46.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4676 7.8700 45.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8854 9.0871 47.3100 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.1164 11.6362 43.1124 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8353 12.2634 42.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8070 13.2245 42.0780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8588 16.1862 39.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2868 15.3385 38.1410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2486 15.7140 36.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7137 14.9966 35.9111 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2884 13.6567 36.3770 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 28 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 26 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 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42.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5972 9.9232 41.5540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.9502 9.4687 42.0198 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.1833 8.5281 42.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2937 7.9007 43.0178 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.3516 6.7234 43.6441 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.3103 6.3267 44.5814 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2342 7.0559 44.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2227 6.5227 45.1321 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1376 8.0791 43.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9636 8.5256 43.3363 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3294 11.6533 44.7814 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7798 12.4285 45.6046 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1398 13.4146 45.0355 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6350 14.5018 45.9059 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0181 13.5310 43.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4975 14.6294 43.0495 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3429 14.6838 41.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9036 15.7972 41.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8606 16.9181 41.9330 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 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4.2154 11.4455 41.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0381 11.5213 40.6586 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8534 12.5052 39.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5210 11.8760 38.4772 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7490 12.7491 37.7357 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0907 14.1305 37.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0419 14.9925 36.6347 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7178 16.1049 37.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7900 17.2546 36.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3023 17.2641 34.8905 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3784 18.4551 34.0619 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1091 19.4927 34.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6903 20.5440 33.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9960 21.3977 32.5499 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5104 19.5607 35.6871 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1590 18.4693 36.5848 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1137 15.9147 38.2096 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7831 14.7192 38.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9661 14.0406 39.6906 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3943 11.9395 42.7188 C 0 0 0 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O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1260 14.7213 41.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8356 14.8769 42.9751 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5500 14.1871 43.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4936 14.3423 45.2863 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3808 13.8478 46.2659 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3253 13.2759 45.7699 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3262 12.9385 44.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7398 12.5053 44.1569 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9380 11.3469 43.6609 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.5275 10.5262 44.5954 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.3286 9.4600 44.2008 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.8073 9.0612 42.6630 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.1901 8.1085 41.9315 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0312 7.6658 41.4116 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.3700 6.1719 41.4200 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.4722 5.5457 41.8141 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9166 4.3620 42.3705 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9649 3.7549 42.3702 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.5303 4.2740 41.4869 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4784 5.6328 40.9930 C 0 0 2 0 0 3 0 0 0 0 0 0 + 9.6752 6.5345 40.6529 C 0 0 0 0 0 3 0 0 0 0 0 0 + 9.6074 7.2686 39.7983 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1064 8.5827 41.0203 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6514 9.4252 41.8986 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.5784 10.8685 41.9311 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3568 13.3942 43.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2717 13.1412 42.0778 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4196 13.6075 41.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0539 13.1569 39.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5317 12.0063 39.6315 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 11 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 25 1 6 0 0 0 + 16 17 1 0 0 0 0 + 16 26 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 6 0 0 0 + 18 19 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 1 0 0 0 + 22 17 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 23 2 0 0 0 0 + 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42.5385 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.5307 10.5402 41.7011 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9564 9.3931 42.2318 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3554 9.3298 43.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3471 7.9254 44.0857 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.5903 7.7788 45.3854 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4822 8.9360 46.2758 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1209 10.0919 45.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9618 10.7875 46.6593 N 0 0 0 0 0 1 0 0 0 0 0 0 + 6.4493 10.4470 44.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6823 11.5156 43.6075 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2011 13.8769 40.8255 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1072 12.8285 40.1514 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2877 13.4925 39.3288 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.4957 13.0420 38.5857 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6108 11.4579 38.9231 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3 2 1 6 0 0 0 + 3 24 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 6 0 0 0 + 5 6 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 7 1 0 0 0 0 + 7 6 1 6 0 0 0 + 7 8 1 0 0 0 0 + 9 8 1 0 0 0 0 + 9 10 1 1 0 0 0 + 11 10 1 1 0 0 0 + 11 21 1 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38.2206 C 0 0 0 0 0 3 0 0 0 0 0 0 + 9.3841 8.0900 38.6058 C 0 0 0 0 0 3 0 0 0 0 0 0 + 9.0384 7.5014 39.3282 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.1059 8.4885 39.6743 C 0 0 1 0 0 3 0 0 0 0 0 0 + 8.2124 8.2561 41.1473 N 0 0 0 0 0 2 0 0 0 0 0 0 + 7.2734 8.8414 42.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3204 9.9915 42.7875 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5446 8.1099 42.6654 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9705 7.2483 43.4294 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7916 5.6814 43.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9139 4.3167 42.5907 C 0 0 0 0 0 1 0 0 0 0 0 0 + 8.7148 5.7968 42.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4989 9.9779 39.8183 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.3981 10.7718 40.2891 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2894 12.0681 41.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1448 13.4570 41.3820 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5724 14.4259 42.4239 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.1703 15.8331 42.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0589 15.4554 43.4959 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2386 14.0164 43.1617 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.4383 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0 + 0.0953 14.4543 36.6162 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8633 14.2252 37.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3612 15.1428 38.5017 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4951 14.9524 39.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0444 15.9569 40.2241 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7056 15.8778 41.3697 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3921 14.7497 41.3033 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1227 13.6897 40.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0117 12.5690 40.1165 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0881 11.7779 41.1563 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1876 10.5598 40.7235 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4203 9.5078 41.5164 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1965 9.6931 42.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3605 8.5615 43.4026 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.6915 8.6521 44.7091 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8996 9.8240 45.3297 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.8478 11.0063 44.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1324 12.2575 45.2150 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6019 12.9288 45.8972 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7335 12.2311 47.4177 N 0 0 0 0 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OpenBabel12012218223D + + 33 36 0 0 1 0 0 0 0 0999 V2000 + 4.9182 14.4834 46.9785 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6085 14.4436 46.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2958 13.7326 45.5939 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3532 13.3791 44.3686 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.5668 13.0831 44.0358 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.5433 12.4438 43.2299 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2744 12.6621 41.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8686 11.6930 40.6322 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1029 11.1022 40.0099 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.9360 11.6179 38.7812 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9191 10.9065 38.1156 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3968 10.5006 39.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8480 10.3297 38.8353 C 0 0 0 0 0 3 0 0 0 0 0 0 + 9.8111 9.4816 40.0706 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.2677 8.8267 40.5356 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.9524 8.9247 40.6297 C 0 0 2 0 0 3 0 0 0 0 0 0 + 7.4252 7.8800 40.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6403 6.6775 40.4879 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4613 5.8339 40.0395 C 0 0 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38.2631 C 0 0 1 0 0 3 0 0 0 0 0 0 + 7.2300 11.9279 38.6762 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8330 12.3124 39.1725 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0616 11.2183 39.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9097 11.5535 40.2804 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0195 11.7542 41.7498 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.4895 10.6627 42.5992 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1245 11.1960 43.9727 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5335 12.3614 44.2078 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.6863 12.8232 45.6253 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1085 12.3696 46.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9274 11.0554 46.6868 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8478 13.2780 43.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2828 14.4259 43.9197 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9642 15.4418 43.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6376 16.6654 43.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5395 16.6457 45.2321 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0686 15.3391 41.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7090 16.3275 41.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0048 16.2280 39.7332 C 0 0 0 0 0 1 0 0 0 0 0 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0 0 0 0 0 3 0 0 0 0 0 0 + 2.3992 18.7190 33.8845 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1425 19.4491 34.7436 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2642 19.0252 36.1056 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9672 17.6232 36.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2812 17.1672 37.6257 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8470 14.5119 42.0519 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9181 13.7063 43.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9850 14.0044 44.4509 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 7 1 0 0 0 0 + 8 21 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 11 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 0 0 0 0 0 0999 V2000 + 3.6826 15.2589 46.2780 C 0 0 0 0 0 1 0 0 0 0 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16.2018 36.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2551 16.7986 35.9312 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0546 18.3413 35.4238 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0475 18.4514 35.5990 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4777 17.1758 36.1469 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2709 16.3178 36.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8733 15.3965 37.6991 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8500 12.6994 42.3345 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5664 12.9442 43.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8301 12.4192 44.7417 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 6 22 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 21 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 19 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 11 2 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 0.7541 18.1806 34.1432 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.8809 18.8130 34.5953 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3919 18.1763 35.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3214 18.8485 36.1046 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8609 18.1409 37.0880 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5409 16.8029 37.4691 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2736 15.8104 37.9907 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6375 14.8726 38.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4299 13.5677 39.1619 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7442 13.2941 40.0120 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4292 13.0639 41.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7450 12.2907 42.2875 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5715 12.4558 43.4262 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3468 12.0953 44.7721 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2161 12.7435 45.9652 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0723 12.6962 47.5877 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7608 12.9407 45.7038 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5418 12.9411 44.5431 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.3679 12.8285 44.1978 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2009 13.0557 43.3709 N 0 0 2 0 0 0 0 0 0 0 0 0 + 3.6411 13.4561 42.2968 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1079 14.8219 39.0695 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5956 15.4325 38.1245 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1948 16.3653 37.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8203 16.8714 36.2089 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 25 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 22 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 21 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 19 1 1 0 0 0 + 15 16 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 14 1 6 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 1 0 0 0 + 20 13 1 0 0 0 0 + 20 18 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 6 1 0 0 0 0 + 24 23 2 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 5.3553 9.3377 42.0887 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0826 10.7007 41.7563 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8036 11.3983 42.8844 C 0 0 0 0 0 0 0 0 0 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N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2794 12.6682 42.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 22 13 2 0 0 0 0 + 23 10 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 3 2 0 0 0 0 + 24 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 4.3865 13.8495 47.6074 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3040 12.8853 47.0050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5993 12.3440 45.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1019 11.1230 45.7346 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.3767 10.4034 44.5538 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1252 10.8551 43.3505 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.3392 10.1572 42.1195 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5480 12.1424 43.3331 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2433 12.8355 42.2483 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9234 14.0249 42.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7080 15.2326 42.0528 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9083 15.5738 41.3270 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8750 15.5228 39.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6811 14.3460 39.0533 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5532 14.6528 37.7965 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8431 15.8871 37.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7283 16.1686 35.9513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8960 17.4159 35.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9925 17.6297 34.0844 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3249 18.6075 36.3620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5598 18.2209 37.6330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2212 16.9043 38.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2026 16.7366 39.4012 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8404 14.0304 44.1144 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3433 12.8846 44.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 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2.9431 16.5565 36.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8855 16.9216 35.1064 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0304 18.2635 34.6668 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2881 19.2344 35.6138 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3631 18.7914 36.9139 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1131 17.5378 37.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7523 17.2700 38.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0806 14.5832 43.3113 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7745 13.5820 43.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 12 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 5.4897 10.2448 44.9509 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9049 11.5239 45.0956 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.6142 12.0989 46.2750 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9509 13.3439 46.3022 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6382 13.9253 45.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0220 15.1350 45.2154 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9588 13.4077 43.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8209 13.8794 42.6624 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2655 12.8756 41.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3836 12.9541 40.5277 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3669 13.4492 39.6714 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3465 14.2993 38.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9187 14.4174 39.2001 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2995 15.1181 38.2537 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9497 15.9084 37.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3905 16.6585 36.3460 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4693 18.0004 35.8790 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.7621 19.1446 35.3661 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1262 17.4984 35.5884 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6355 16.3368 36.3077 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4157 15.8934 37.3208 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8711 14.8024 37.9576 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7817 11.8435 42.6075 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6182 12.2071 43.8892 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 5 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 6 0 0 0 + 17 16 1 0 0 0 0 + 19 17 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 20 1 6 0 0 0 + 21 15 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 12 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 0.1615 14.9504 37.1389 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.4093 15.6160 37.4314 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.7009 15.0807 38.5280 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1065 15.0822 38.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6068 13.7221 39.0832 C 0 0 0 0 0 2 0 0 0 0 0 0 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0 0 0 0 + 24 19 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 29 0 0 1 0 0 0 0 0999 V2000 + 2.7574 11.0594 38.9056 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2828 12.1871 38.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6917 13.2406 39.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0427 13.2532 40.2961 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2838 14.4342 41.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7207 14.4560 42.4422 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6046 13.7164 43.2727 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4031 12.5220 43.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6145 11.5960 42.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1630 10.6749 43.3016 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.7479 9.3835 42.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3448 8.9060 41.7302 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0147 7.6280 41.4148 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.3462 8.6357 43.8422 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.4218 9.0363 45.1856 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.9267 10.2394 45.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1999 10.8596 46.8589 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.3199 11.0282 44.6048 N 0 0 0 0 0 0 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41.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4240 13.9773 40.3289 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7973 13.9531 39.3747 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7196 14.2842 37.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6840 13.7743 37.1513 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3028 13.7114 35.7712 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5184 13.1921 34.6630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4161 14.7059 35.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3949 15.1047 33.9242 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.6471 16.2358 33.5293 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.9609 16.7980 34.4419 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.6134 15.8997 35.5795 C 0 0 2 0 0 3 0 0 0 0 0 0 + -0.3179 16.2888 36.4083 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5790 15.2355 36.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6181 14.9001 37.4481 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7068 14.0055 42.7651 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1229 13.0868 43.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 8 1 0 0 0 0 + 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14.2179 39.6020 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1119 15.1186 39.1102 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.0371 14.2798 38.9843 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4656 14.8544 37.9276 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0139 15.6787 37.0327 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.7843 15.8799 35.7877 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1624 17.1169 35.0400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6549 18.1434 35.6388 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1913 17.7801 36.8934 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7564 18.7954 37.3713 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9706 16.5658 37.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4845 16.2893 38.5635 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3723 14.3131 43.3100 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4109 13.2377 43.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 1 6 0 0 0 + 6 5 1 0 0 0 0 + 8 6 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 1 0 0 0 + 16 22 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36.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5403 16.2971 35.3392 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7611 17.5598 34.7624 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2093 18.6603 35.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7560 19.8133 35.1692 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4191 18.3345 37.0413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1814 17.0146 37.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1005 16.8327 38.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5908 14.5998 43.7077 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0359 13.5042 44.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 21 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 20 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 12 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + 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0 + 3.7683 18.0536 37.6030 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3686 16.8123 37.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7379 15.5091 38.1571 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2682 13.3848 41.8990 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5661 12.6323 42.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 24 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 1 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 23 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 2 0 0 0 0 + 16 21 2 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 12 2 0 0 0 0 + 23 9 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 3.8913 14.3249 46.2220 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0942 13.1862 45.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6463 12.1320 45.7255 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9283 11.1454 44.8261 C 0 0 0 0 0 3 0 0 0 0 0 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0 0 0 0 0 0 + 5.4286 10.1460 45.4730 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6467 11.9123 44.2193 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6075 11.3975 43.0253 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8040 15.4518 38.9936 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0084 16.5045 38.2714 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2062 18.0159 38.0136 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1400 18.5905 36.9013 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8512 17.8641 36.2550 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7417 18.8605 35.4958 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5149 16.4348 36.5622 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6947 15.9380 37.8006 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 18 1 0 0 0 0 + 10 9 1 6 0 0 0 + 10 17 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 25 1 1 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 26 20 1 0 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+$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 5.4928 8.1858 45.7812 C 0 0 0 0 0 1 0 0 0 0 0 0 + 7.0275 8.2104 44.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8317 7.3505 45.3012 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4628 6.6918 44.3371 C 0 0 0 0 0 3 0 0 0 0 0 0 + 8.2230 7.0783 43.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8750 6.3865 42.3361 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.3340 8.1158 43.0445 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6173 8.6514 42.0581 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6730 9.5188 42.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3912 10.3235 41.9716 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7914 11.2853 42.5745 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2601 12.7572 42.1375 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.5542 13.4005 42.4874 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.6280 14.6384 43.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3772 15.5749 43.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2525 15.1375 43.2113 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8454 16.0801 44.1499 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2041 16.8269 43.9445 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.7692 17.8000 44.5141 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5621 16.9790 42.2801 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2107 15.8335 41.4717 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5363 14.6902 42.2095 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3527 13.5267 41.8384 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.3369 9.9521 43.7203 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8059 8.8813 43.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 5 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 14 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 17 1 6 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 1 0 0 0 + 20 18 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 21 1 6 0 0 0 + 22 16 1 0 0 0 0 + 23 12 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 3.7874 14.1399 46.2968 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1001 13.1558 45.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5558 12.0029 45.4876 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8618 11.1734 44.5019 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8086 11.4861 43.2175 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.2498 10.5704 42.1174 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2868 12.6968 42.8341 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0558 13.2805 41.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4991 14.4277 42.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0016 15.4205 41.1705 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3269 15.2403 40.1581 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6795 15.8520 38.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8680 14.9690 37.9430 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7128 15.4785 36.7215 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7985 16.7363 36.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6879 17.2709 35.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3589 16.5323 34.2314 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9240 18.6331 34.8065 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6260 19.4042 35.7759 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5006 18.8565 37.0820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1867 17.5844 37.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8311 17.1829 38.6989 N 0 0 0 0 0 0 0 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C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.9548 14.2925 38.7683 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3654 15.0431 37.8852 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0216 15.8610 37.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7684 16.4067 35.8528 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4388 17.7457 35.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1085 18.6390 34.1872 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.0673 19.4062 34.6822 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.6410 18.1264 33.1653 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1211 18.3830 36.0870 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6876 17.3554 37.0021 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1724 16.4779 37.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7183 16.0495 38.6409 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6944 13.8851 43.6730 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1069 13.0203 44.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 23 2 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37.4973 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9799 16.5110 37.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8540 16.8317 35.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7002 15.9018 34.8710 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9574 18.2369 35.3769 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4143 19.0863 36.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0855 20.2098 35.7465 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5284 18.7184 37.5852 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2908 17.4798 38.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8633 17.2176 39.3358 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3340 13.4344 41.8145 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6446 12.6550 42.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 25 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 1 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 22 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 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END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 3.9739 14.0714 46.6894 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2428 13.1278 45.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5504 11.8625 45.7165 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8122 11.1163 44.6724 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7186 11.5131 43.3960 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.9324 10.6080 42.2479 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3049 12.7752 43.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9928 13.3762 41.9533 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8196 14.5974 42.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8876 15.8015 41.6118 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6609 16.1070 40.9975 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8363 16.0640 39.4079 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.5685 14.8456 38.7054 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4229 15.1976 37.4657 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7380 16.3728 36.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4993 16.6884 35.6273 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7118 17.9945 35.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5968 18.0622 33.7366 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2357 19.0093 35.8971 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6481 18.6210 37.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4961 19.4473 37.6586 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3535 17.3414 37.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3709 17.2049 38.9874 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6750 14.7416 43.8020 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0499 13.5921 44.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 22 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 17 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 12 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 3.7502 14.6428 45.5424 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3387 13.3633 45.1400 C 0 0 0 0 0 0 0 0 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O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9407 19.7253 36.0104 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9729 18.8329 35.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1250 13.4692 42.7520 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4031 12.8886 43.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 25 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 18 1 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 24 17 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 4.7258 18.8672 38.4734 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7930 18.4701 37.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5959 19.3080 36.3470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0916 18.9029 35.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4673 19.5771 34.0403 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5636 17.5851 35.2049 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6663 16.6937 36.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0478 15.4873 36.3367 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.8410 14.8237 37.6039 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4695 15.3863 38.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3832 14.8496 40.0679 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9657 14.4005 40.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5271 13.8457 41.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1639 14.1081 43.1313 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9325 13.3113 43.7878 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1304 13.1033 45.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7396 14.1798 46.1840 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7545 12.1169 45.6551 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1709 11.1684 44.7762 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1954 11.3361 43.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7478 10.4030 42.4975 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5296 12.3957 42.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3698 12.8349 41.6836 N 0 0 0 0 0 2 0 0 0 0 0 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2.3818 14.8171 38.4612 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2198 15.1260 37.2304 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6357 16.3520 36.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4231 16.7549 35.3959 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7139 18.1070 34.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8591 19.1917 33.4929 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1795 19.1387 35.8969 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5000 18.6615 37.1049 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2079 17.2708 37.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1919 17.1364 38.8398 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6285 14.6874 43.5965 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9890 13.5396 43.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 15 21 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 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17.5707 33.4054 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5488 17.0835 34.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9080 18.2388 35.4857 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3366 18.0623 36.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2758 19.2732 37.4660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1468 16.8569 37.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0616 16.7485 38.8218 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7839 15.5524 39.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4597 15.4803 40.7556 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4103 15.2760 41.4466 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6455 14.3328 42.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3556 14.6241 43.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9578 13.5902 44.3237 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.0784 13.3421 45.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6365 14.4139 46.7615 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5318 12.2392 46.1812 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9719 11.3731 45.2101 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9647 11.5783 43.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4769 10.6620 42.9329 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3937 12.7059 43.4062 N 0 0 0 0 0 0 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44.7943 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2017 11.4855 43.5377 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.9288 10.8164 42.4919 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4241 12.5391 43.1501 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2132 13.0595 41.9634 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3056 14.0104 42.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4585 14.6034 41.3825 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2213 15.2466 40.7214 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5708 15.2377 39.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3227 14.2821 38.3652 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4881 14.6237 37.1454 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1264 15.9422 36.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0645 16.2784 35.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1101 15.1180 34.1777 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9162 17.6111 35.0294 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0555 18.5616 35.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6620 20.0078 35.1953 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1768 18.1945 37.2202 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9784 16.9263 37.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3397 16.4915 38.9171 N 0 0 0 0 0 2 0 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 3 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 24 1 0 0 0 0 + 15 14 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 16 1 0 0 0 0 + 20 18 1 0 0 0 0 + 21 18 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 12 2 0 0 0 0 + 26 27 1 0 0 0 0 + 27 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 3.4972 14.8526 46.1291 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9156 13.5898 45.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4059 12.6814 46.1944 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8619 11.5831 45.5582 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8429 11.4293 44.2346 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.3720 10.2562 43.5551 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2920 12.4631 43.4161 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9780 12.5691 42.1479 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6058 13.8114 41.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4025 14.4469 40.7288 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8187 14.1182 39.7087 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4934 14.9283 38.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4393 14.5015 37.7682 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.2529 15.2619 36.5806 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1417 16.2972 36.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0457 17.0523 35.0782 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4839 18.2020 34.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6805 19.2488 33.8502 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9085 20.0323 32.8867 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1127 18.8771 36.0404 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4128 17.9565 37.1493 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0069 16.6316 37.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1594 15.9531 38.3225 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5307 14.4254 43.1496 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9145 13.5633 44.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8734 14.2624 42.4646 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1221 13.2976 43.2883 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1809 13.3013 44.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8814 14.5586 45.4172 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6820 12.3424 45.4142 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0543 11.2339 44.7089 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9515 11.0868 43.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4387 9.9339 42.6459 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3526 12.1765 42.6451 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8602 12.2993 41.3976 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7386 16.0636 38.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6374 16.6623 36.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1405 17.9324 36.6244 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 6 0 0 0 + 14 15 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 16 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2.7835 17.0830 36.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0025 18.4557 35.9601 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8600 19.0835 34.7648 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3239 18.3195 33.8010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.9065 16.9570 34.0506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0765 16.3430 35.2768 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6326 15.2432 37.9324 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0650 15.1596 39.2159 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1185 14.1299 40.1444 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 8 6 2 0 0 0 0 + 9 5 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 10 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 1 0 0 0 + 17 16 1 0 0 0 0 + 18 25 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 23 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 19 2 0 0 0 0 + 25 26 1 0 0 0 0 + 26 16 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 13 2 0 0 0 0 +M END +$$$$ + + 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43.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3192 13.1091 42.5090 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2070 13.6050 41.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7489 12.8904 40.1744 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5869 13.2552 38.7285 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7938 14.6259 38.4422 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.5942 15.3254 37.3764 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2515 16.6287 37.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1524 17.6426 36.8654 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7806 18.8557 37.4131 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6060 19.8154 36.5586 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3496 19.8866 35.2622 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9628 18.8278 34.6706 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6148 17.5730 35.5804 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5797 16.4243 38.9419 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3437 15.3077 39.4758 N 0 0 2 0 0 0 0 0 0 0 0 0 + 3.8243 14.7252 40.6728 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 11 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 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V2000 + 3.9892 9.8096 42.2591 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7178 10.6286 43.2941 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4050 10.0047 44.2517 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4047 10.8842 45.1942 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9622 12.0701 44.8029 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5896 13.2960 45.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0080 14.1969 45.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4575 13.3693 46.9669 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2241 12.6417 47.5717 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3367 13.3529 48.4096 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7965 14.4729 47.7098 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7353 11.9540 43.5623 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3912 13.0525 42.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5466 14.1102 42.9423 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8683 12.6969 41.5755 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4066 13.4809 40.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8919 12.7734 39.3686 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3339 13.4507 38.3892 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6150 14.8474 38.2508 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3607 15.7085 37.3203 N 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42.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8237 14.4419 42.9315 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2036 12.1967 42.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6505 11.7421 43.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1872 12.4286 44.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5568 12.3426 45.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4675 13.3621 45.6808 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0340 14.1907 46.7097 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2107 15.2905 47.1093 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.3319 15.1878 46.5278 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4179 13.6663 45.4761 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7686 10.3321 43.9214 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6495 9.9421 42.7864 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2371 10.9922 42.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0616 10.8030 40.6152 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8481 14.6059 38.9480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8979 15.4928 38.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7180 15.5635 36.6498 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 30 1 0 0 0 0 + 6 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N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 29 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 1 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 23 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 18 2 0 0 0 0 + 19 22 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 15 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 11 2 0 0 0 0 + 28 8 1 0 0 0 0 + 28 27 1 0 0 0 0 + 29 28 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 31 0 0 1 0 0 0 0 0999 V2000 + 5.8820 8.1463 41.7259 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.4373 9.5576 41.6188 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2104 10.2603 42.7896 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4255 10.5220 43.6803 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0265 10.8926 42.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1999 10.8955 42.1988 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8537 11.5169 44.2753 C 0 0 0 0 0 0 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37.8114 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1136 14.5927 38.9713 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2747 13.8261 40.0535 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 1 0 0 0 + 20 19 1 0 0 0 0 + 21 20 2 0 0 0 0 + 21 27 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 25 22 1 0 0 0 0 + 26 25 3 0 0 0 0 + 27 28 1 0 0 0 0 + 28 19 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 16 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 30 32 0 0 1 0 0 0 0 0999 V2000 + 7.5103 11.5041 44.8474 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.8519 11.5116 43.6894 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9569 10.3833 43.7686 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4560 9.1231 43.2860 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.7401 8.0893 44.4217 C 0 0 0 0 0 1 0 0 0 0 0 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45.9110 C 0 0 0 0 0 15 0 0 0 0 0 0 + 6.7162 12.0161 45.9638 C 0 0 0 0 0 15 0 0 0 0 0 0 + 4.0380 12.7652 45.9361 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6833 13.7521 46.0613 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5540 14.1219 44.8145 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8781 15.3800 44.5196 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7603 15.7287 40.0975 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8852 15.9835 38.6153 N 0 0 2 0 0 0 0 0 0 0 0 0 + 2.9783 17.0091 37.6700 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 30 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 1 0 0 0 + 8 29 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 1 0 0 0 + 12 13 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 13 1 6 0 0 0 + 15 16 1 0 0 0 0 + 15 26 1 0 0 0 0 + 16 24 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 17 1 0 0 0 0 + 19 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 + 28 11 1 0 0 0 0 + 29 28 1 6 0 0 0 + 30 29 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 29 33 0 0 1 0 0 0 0 0999 V2000 + 4.2929 10.7777 43.3068 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4871 11.5264 44.4927 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9623 10.9840 45.5503 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7446 11.8717 46.5011 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1807 12.9514 45.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6728 14.0212 46.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8567 14.2108 47.3012 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9061 14.9471 46.7583 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4220 16.2404 47.1998 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4069 16.8225 46.7800 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0884 15.4405 45.9763 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2003 12.7170 44.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8798 13.5710 43.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5681 14.7033 43.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8058 12.9686 42.2300 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3810 13.6137 41.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1429 12.7241 39.9455 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4440 13.2450 38.8303 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4593 14.7420 38.7040 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.2626 15.5645 37.6935 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1422 16.6621 37.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1760 17.5538 37.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9479 18.7552 37.2568 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8775 19.5510 35.9681 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8988 18.8208 35.2166 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6491 17.4886 35.7636 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6494 16.5880 39.0709 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2289 15.4296 39.6033 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4389 14.9183 40.8501 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 5 2 0 0 0 0 + 13 14 2 0 0 0 0 + 13 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 6 0 0 0 + 19 28 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 19 1 0 0 0 0 + 21 27 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 24 23 1 0 0 0 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42.1968 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8081 11.3674 45.7201 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3213 12.3286 46.4597 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8812 13.2108 45.5716 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3008 14.4422 46.0152 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2088 14.8775 40.5150 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9985 15.3298 39.2462 N 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6801 16.5272 38.7053 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0265 18.0501 35.9788 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 32 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 1 0 0 0 + 9 30 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 1 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 27 1 0 0 0 0 + 17 25 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 20 1 0 0 0 0 + 24 22 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 26 2 0 0 0 0 + 27 28 1 0 0 0 0 + 27 26 1 0 0 0 0 + 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.8848 13.0817 35.5649 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4924 12.7045 37.7714 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5773 12.5707 38.9970 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3821 13.0676 39.9851 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1760 13.8756 40.9072 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2540 13.5849 42.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9795 14.4071 43.3727 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0400 13.6499 44.4101 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9493 13.8327 45.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8113 15.0394 46.4083 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1767 12.9077 46.7369 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6095 11.8071 46.2473 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.8138 11.6038 44.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1987 10.2787 44.4279 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3779 12.4503 43.9857 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2810 12.3890 42.6366 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 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12.6620 38.8128 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5679 13.8544 39.5892 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7834 12.7947 42.4555 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8587 13.1349 43.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 18 1 0 0 0 0 + 14 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 15 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 12 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 9 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 2 2 0 0 0 0 + 22 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 30 0 0 1 0 0 0 0 0999 V2000 + 4.8211 10.7106 43.8240 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6999 11.2227 44.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0207 11.0305 46.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5557 11.8830 46.9713 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2097 12.7753 46.5500 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.7358 13.6072 47.6696 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3868 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9003 15.0643 36.4320 N 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9225 14.3917 37.5606 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0302 13.4253 37.5594 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4712 14.5469 42.6992 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7598 13.6169 43.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 17 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 12 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 5.2984 9.9015 43.1344 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.8444 11.0558 43.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9793 11.0461 45.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5053 12.1681 45.9670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0864 13.2843 45.3994 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.8369 14.4752 46.1266 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9917 13.3412 43.9795 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5736 14.2419 43.0885 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7130 13.7048 41.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4141 14.2897 40.7850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5014 14.2617 40.0035 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3950 14.8930 38.8049 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.9780 16.0607 38.4926 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6129 16.3004 37.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8897 17.4024 36.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5998 18.4863 37.2832 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6749 19.4942 36.1114 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8142 18.9937 35.0287 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4299 17.5610 35.1792 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7246 15.3029 36.7280 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6140 14.4532 37.7653 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1901 13.2097 37.4008 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1317 12.3502 42.0048 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3022 12.2172 43.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 14 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 12 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 + 24 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 4.9874 10.5544 45.2848 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4388 11.8853 45.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2629 12.4524 46.4882 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7846 13.6407 46.3692 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6428 14.2878 45.1869 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.1091 15.5701 45.1319 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9253 13.5964 44.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9444 13.9350 42.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9062 12.8175 42.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5249 12.5704 40.7789 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1144 12.9138 39.9262 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8919 13.9590 39.0930 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.1718 14.0821 38.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5431 15.1952 37.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1441 15.4971 36.1954 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6314 16.6178 35.5123 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9878 16.8374 34.2395 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3147 15.9085 34.2356 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.0249 15.0850 35.6161 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4053 15.8171 38.1347 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6488 15.1140 39.1357 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4830 15.6052 40.1381 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3338 11.8311 42.9258 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2839 12.3614 44.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 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28 0 0 1 0 0 0 0 0999 V2000 + 5.0281 14.0258 42.1883 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4217 13.3069 43.2930 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3032 13.9844 44.3513 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1308 13.3021 45.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0056 13.7530 46.6504 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8398 12.9541 47.8475 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0452 12.0653 47.6568 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2952 11.4251 46.4961 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1294 12.2533 45.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0859 11.7477 44.1262 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9428 12.6347 42.9137 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4961 12.4582 41.5116 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8137 11.5324 40.6632 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8936 10.9817 40.5693 C 0 0 2 0 0 3 0 0 0 0 0 0 + 5.0737 10.5971 39.8239 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8322 9.4884 40.0925 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.4221 8.6908 39.3382 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8376 7.5347 39.1946 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4018 7.3532 38.0547 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9562 8.8816 37.0370 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.6447 9.5445 38.1387 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7507 8.8530 41.2744 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2132 10.0782 41.5249 N 0 0 2 0 0 4 0 0 0 0 0 0 + 7.2230 10.4464 42.3188 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 4 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 6 0 0 0 + 11 2 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 1 0 0 0 + 14 23 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 6 0 0 0 + 16 22 1 0 0 0 0 + 16 23 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 17 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 5.3972 10.0434 42.8932 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9430 11.1230 43.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0829 11.0598 45.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5787 12.1304 45.8118 C 0 0 0 0 0 3 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43.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 1 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 14 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 12 1 0 0 0 0 + 23 9 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 + 24 7 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 5.3742 10.3782 43.9968 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9175 11.5841 44.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8840 11.7412 45.8499 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2991 12.8564 46.3402 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8600 13.8569 45.6144 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4475 15.1469 46.2186 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9709 13.7595 44.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5976 14.5935 43.2659 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8165 13.9125 42.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6442 14.4723 40.9211 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8074 14.2085 40.1361 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3396 14.9197 38.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9183 16.1362 38.4704 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4199 16.1518 37.2893 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7374 17.0147 36.3409 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3813 17.0334 35.2919 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6274 18.5235 35.1347 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4406 19.2398 35.9076 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4306 18.3092 36.8904 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4305 15.1504 37.2512 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5428 14.8139 36.2253 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.3866 14.3634 38.3333 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2057 12.6224 42.3820 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3811 12.6434 43.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 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11.9064 43.4469 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.3125 11.8358 42.7104 N 0 0 0 0 0 1 0 0 0 0 0 0 + 1.4994 12.1167 40.0667 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.2471 11.2635 39.7758 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 3 32 1 0 0 0 0 + 5 4 1 6 0 0 0 + 5 6 1 0 0 0 0 + 5 32 1 0 0 0 0 + 6 32 1 0 0 0 0 + 6 31 1 1 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 11 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 8 1 0 0 0 0 + 17 18 1 6 0 0 0 + 18 19 2 0 0 0 0 + 20 21 1 0 0 0 0 + 23 22 1 6 0 0 0 + 23 29 1 0 0 0 0 + 24 21 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 26 1 0 0 0 0 + 27 28 2 0 0 0 0 + 29 27 1 0 0 0 0 + 30 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 4.4691 12.9986 47.5599 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1437 13.3972 46.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3681 14.5920 46.0828 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1043 15.0602 44.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3787 16.3276 44.6307 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4475 14.3648 43.6971 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1378 14.3875 42.5095 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6991 13.3383 41.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5284 12.4891 40.6889 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0714 12.1839 39.8775 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.1981 11.6539 39.3337 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.3447 11.0609 38.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3307 10.2668 38.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8924 9.2474 37.6016 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6792 7.8907 37.6600 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.6355 7.8325 36.8672 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.7351 9.3638 37.1269 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1537 10.5652 39.4018 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.5786 11.8193 39.7239 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9658 12.8503 40.7342 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5573 12.8394 42.6261 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2094 13.2905 43.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5537 12.7801 45.0793 N 0 0 0 0 0 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5.0087 12.6994 40.0254 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8894 12.9373 39.2241 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.5758 12.9118 37.9434 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2178 13.1150 37.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5732 13.2605 36.6545 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1298 13.9821 35.6739 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5572 14.5897 34.7165 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.0953 14.7794 35.7229 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.1820 13.5266 36.4177 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7458 12.7282 38.6802 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6605 12.9386 39.5717 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4727 13.2006 40.6266 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9938 13.9350 41.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4833 14.1702 41.7093 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7226 13.9753 42.7135 F 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7809 13.7166 40.9096 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3921 12.7039 42.7863 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4836 12.5243 44.0961 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.1080 11.7649 44.8772 N 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 3 1 0 0 0 0 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10.2176 41.4925 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1930 11.2266 42.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9199 12.5807 42.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9280 13.0119 43.5120 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.6562 14.3317 43.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6005 15.3534 43.0156 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6085 14.6016 45.2288 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8148 13.6183 46.1151 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1558 12.4302 45.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5812 11.3688 46.7900 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2395 12.0776 44.4194 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4698 10.9273 43.7955 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8092 11.9687 38.7371 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0881 13.2277 39.3520 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6184 11.9414 37.5541 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 1 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 6 0 0 0 + 12 13 1 0 0 0 0 + 12 19 1 0 0 0 0 + 13 15 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 19 17 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 7 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 4.4321 12.6993 47.5998 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3402 12.7021 46.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0792 11.3401 45.4531 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8283 11.3448 44.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4690 10.2472 43.4700 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9716 12.4807 43.4272 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6812 12.6608 42.1303 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7568 13.6096 41.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9766 14.0168 40.3931 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4295 13.4385 39.3065 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3939 13.9915 38.5611 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4162 14.6015 37.4947 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0521 15.0711 37.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7679 15.6561 36.1279 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7821 16.3764 35.4519 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2481 17.3192 34.4475 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9302 16.7872 34.5821 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.5225 15.6763 35.6309 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2311 14.3213 37.9737 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0050 13.7401 38.8878 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5076 13.3455 40.0852 C 0 0 0 0 0 1 0 0 0 0 0 0 + 5.4248 13.8694 42.7923 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7479 13.4668 43.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7156 13.5516 45.3279 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 22 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 14 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 26 0 0 1 0 0 0 0 0999 V2000 + 4.0941 15.4457 40.2701 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3944 14.8898 39.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8749 15.5691 38.3132 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4143 14.8113 37.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9039 15.0062 36.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0411 14.4716 35.5776 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.7944 15.5018 34.3514 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6935 16.4939 34.3945 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2315 16.3570 35.6116 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6492 13.5520 37.8079 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3055 13.6490 38.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8707 12.6385 39.7550 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8717 12.1159 40.6434 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2149 12.3057 42.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5649 11.2645 42.7802 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5853 11.7510 43.9562 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.8295 11.1638 45.1966 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5341 11.6471 46.2821 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9083 12.9758 46.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2998 13.5776 47.6305 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8231 13.6437 45.1633 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2037 12.9593 43.9149 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1040 13.3931 42.6788 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 5 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 2 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 23 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 1 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 19 2 0 0 0 0 + 22 16 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 4.4782 10.7653 43.6444 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2596 11.8194 44.6140 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1833 11.7458 45.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8599 10.3154 46.5537 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7827 12.8159 46.7734 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6021 13.9300 46.2419 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7895 14.1272 44.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0518 15.1470 44.1333 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2582 14.6533 42.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6127 15.2407 41.5656 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7022 15.0685 40.4969 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9755 14.8173 39.2479 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8825 15.6672 38.3144 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5593 15.4025 37.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3183 16.0396 36.5698 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0563 17.4770 36.4379 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6572 18.3599 35.4537 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8467 17.4422 34.8724 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6080 16.0549 35.8068 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2129 14.3519 37.9618 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0110 13.8521 39.0954 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1608 12.6834 39.8260 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9179 13.3341 42.7667 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0301 13.0621 44.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 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N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3282 14.9770 39.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2630 15.4552 40.9198 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3138 13.1190 42.6273 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5122 12.5658 43.7544 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.2959 11.8539 44.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 6 1 1 0 0 0 + 8 9 1 6 0 0 0 + 8 22 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 23 22 1 6 0 0 0 + 23 24 1 0 0 0 0 + 23 6 1 0 0 0 0 + 24 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 5.2423 10.3377 43.0051 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.6785 11.4706 43.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6568 11.5078 45.0080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1219 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45.9070 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7291 13.9028 43.6685 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3519 14.9397 42.9455 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4043 14.4827 41.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3237 15.3042 40.5513 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5365 15.1215 39.6905 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6699 15.8126 38.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1765 17.0088 38.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9159 17.0980 36.7709 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.0621 18.0914 35.9742 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9091 19.1873 36.6169 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1504 19.9931 35.6308 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.4040 19.6969 34.4130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6794 18.4008 34.7538 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3171 15.9398 36.3816 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6523 15.6213 35.1180 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0293 15.1198 37.4101 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7405 13.1792 41.5826 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0434 12.8597 42.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 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15.5978 37.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5883 16.3915 36.1754 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9996 17.9627 36.3118 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.6515 18.6012 35.0694 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2550 17.3250 34.2737 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.1572 16.0566 35.1028 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5705 14.4122 37.3708 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9968 14.1273 38.6783 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3350 12.7924 39.2250 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8425 13.2004 42.0920 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1100 12.6342 43.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 16 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 13 1 0 0 0 0 + 24 10 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 2 2 0 0 0 0 + 25 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 3.3097 15.6477 45.8956 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6301 14.3675 45.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8932 13.4429 46.3591 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3658 12.2892 45.9514 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5388 12.0243 44.7089 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.0862 10.7180 44.3436 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0140 12.9058 43.6704 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9587 12.7998 42.3727 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5170 13.9696 42.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3722 14.3474 40.7029 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9298 14.0556 39.7800 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5106 13.3622 38.6903 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3132 13.6101 37.5365 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8082 12.7294 36.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1936 12.7233 35.4976 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3519 12.2672 34.8715 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7087 11.6697 33.9833 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.4000 11.3998 33.3043 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1541 12.1190 34.8652 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2834 11.5546 37.5564 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9052 11.9280 38.6938 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4307 11.0900 39.6969 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2256 14.7918 43.0226 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5980 14.0977 44.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 20 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 6 0 0 0 + 17 19 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 5.2750 11.1625 46.9832 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.9995 11.6942 45.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5939 11.0352 44.5013 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4100 11.4638 43.2593 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5436 12.5325 43.0143 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2701 13.2297 41.9414 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3073 14.0635 42.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3917 14.6323 41.4040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.2790 14.9686 40.4909 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.7160 15.2096 39.1970 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.4694 16.3088 38.5166 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0229 16.0245 37.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8374 16.7639 36.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9617 18.3234 36.4774 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9049 19.0060 35.3168 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7169 17.8555 34.2362 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9305 16.5138 35.0400 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4908 14.8118 37.2567 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5513 14.3962 38.5006 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4668 13.3421 38.9163 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1244 14.0831 43.6811 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9933 13.1001 44.1007 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2030 12.6962 45.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5689 13.4424 46.5360 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 1 0 0 0 + 5 22 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 13 1 0 0 0 0 + 18 12 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 10 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 2 2 0 0 0 0 + 23 24 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 4.7501 10.4668 45.8612 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3109 11.7565 45.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0650 12.7954 46.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9802 13.9397 45.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9250 15.1086 46.3369 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0205 14.0765 43.9744 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3503 15.0579 43.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 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14.9125 38.5852 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2919 15.8601 37.7093 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1031 15.5056 36.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8536 16.1436 35.8655 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7380 17.3811 35.5511 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3445 18.1634 34.5053 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2707 17.2119 33.9958 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.8533 16.0063 35.1667 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5660 14.4584 37.3372 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3039 13.9568 38.4415 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2221 12.7012 39.1365 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4143 15.0703 43.2316 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1301 14.0875 44.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1077 13.9191 45.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0981 14.9918 46.4794 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 1 1 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 22 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 12 2 0 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C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8819 13.8457 45.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3857 15.0782 45.3377 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9766 13.2959 46.5184 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4721 12.0837 46.5414 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7722 11.4434 45.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1971 10.0927 45.2963 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5515 11.9507 44.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4698 11.5193 42.8899 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8662 15.2962 39.5211 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8649 15.5533 40.5476 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6384 16.0914 38.6325 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8422 17.2354 36.3064 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 1 6 0 0 0 + 3 26 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 10 1 6 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 22 1 0 0 0 0 + 14 13 1 1 0 0 0 + 14 21 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 2 0 0 0 0 + 17 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33.8222 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5734 14.5380 34.2452 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4034 14.0020 35.6789 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2109 13.8843 37.8677 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3412 13.4542 39.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0385 14.2453 40.2233 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8563 13.0876 42.5997 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9995 13.1285 43.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7535 14.1128 44.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6287 15.6527 44.4677 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 3 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 14 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 11 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 6 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 2 1 0 0 0 0 + 25 24 1 0 0 0 0 +M END +$$$$ + + 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C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8834 13.8265 42.5525 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0350 13.4914 43.8068 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8968 14.3455 44.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1290 15.7388 44.5378 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9446 14.0071 46.1312 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 1 0 0 0 + 5 4 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 6 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 17 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 12 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 9 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 4 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 24 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 4.7202 10.3930 42.6067 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4025 11.4627 43.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5204 11.2819 44.8539 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2187 12.3119 45.8302 C 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2.2337 13.4187 38.4630 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7541 13.2548 41.8757 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0254 12.7492 43.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 8 6 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 13 11 1 0 0 0 0 + 14 15 1 1 0 0 0 + 14 13 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 21 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 14 1 0 0 0 0 + 25 10 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 2 2 0 0 0 0 + 26 8 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 0.4951 14.8006 34.7191 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1277 15.1306 35.2098 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.7094 15.5183 36.4315 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4044 14.9165 37.6706 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3720 15.5187 38.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 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39.1185 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4627 16.0438 38.1997 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4386 15.4353 37.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1538 16.0635 36.2019 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0912 15.7605 35.4743 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.2681 16.3826 34.2252 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8783 17.6483 33.8161 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4691 18.3678 34.9761 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8272 17.4153 35.9987 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0546 14.3081 37.6793 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7549 14.0206 38.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9899 12.7041 39.4411 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8083 13.3758 42.2495 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0639 12.9673 43.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 1 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 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40.8539 C 0 0 1 0 0 3 0 0 0 0 0 0 + 5.1264 9.2469 41.7860 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4570 9.6782 42.9474 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9282 10.9670 43.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6787 11.2839 44.7627 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3163 12.5271 44.7686 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8914 13.4733 45.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9093 13.1056 47.3519 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5841 14.6785 45.3885 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.5634 15.0686 43.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2069 16.4560 43.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9227 16.4834 42.2718 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1628 16.7796 43.9647 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6267 17.2496 43.8767 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7184 14.1128 43.0788 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2649 12.9168 43.4788 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7348 11.9199 42.6886 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 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0 + 1.8655 13.8397 37.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9253 13.9081 36.6884 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1051 13.1210 36.2157 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.5524 13.7496 34.6375 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.8202 15.1222 34.9347 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.7572 15.1872 36.2053 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3535 12.6647 38.0961 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1922 13.1320 39.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9701 12.2262 39.7862 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7586 13.5122 42.5771 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9920 13.2654 43.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4446 12.1093 44.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9659 10.9857 43.7754 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1781 10.9349 42.8043 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3044 10.0739 44.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 2 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 1 0 0 0 + 11 10 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 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15.1965 36.0363 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1508 16.1304 34.8662 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3068 16.6070 35.1513 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9628 15.3468 35.7097 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3357 14.1665 38.4366 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9393 14.1405 39.4726 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1164 15.6106 40.5704 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3246 12.1190 43.4548 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2223 12.8048 44.5111 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 22 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 14 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 4.0088 14.2732 47.2660 C 0 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9.2498 38.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2635 10.4315 38.2218 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1343 10.5166 39.4037 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.4775 11.6506 39.9393 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1956 12.2588 40.6822 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1458 12.5029 42.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6011 13.6205 42.5646 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7172 13.4526 43.8485 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4060 14.2658 44.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0553 15.5991 44.6689 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4751 13.8918 46.1559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9072 12.6624 46.3778 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3452 11.8551 45.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9335 10.5770 45.7369 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2042 12.2461 44.0824 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4959 11.6018 42.9250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7489 9.4936 40.1283 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4474 9.5115 41.4673 C 0 0 0 0 0 1 0 0 0 0 0 0 + 6.1147 8.5654 39.3800 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 0 0 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0 + 0.9811 15.8125 34.6369 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9938 15.6728 35.6064 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3553 15.5910 36.6466 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9520 15.9381 37.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2119 15.6193 38.9342 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5687 14.9849 39.6269 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4190 14.2662 40.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0296 13.0865 40.4736 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3085 12.6913 41.6420 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.9397 11.6823 42.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3970 10.4488 41.2682 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1463 11.6951 43.6184 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5595 12.6416 44.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4446 12.5159 45.9712 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0274 13.5745 43.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2688 14.6869 44.5522 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9373 13.5919 42.4203 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3594 14.6344 41.7418 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4092 16.8173 36.5026 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0274 15.8150 35.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2386 15.5537 33.7884 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2774 18.0877 34.2038 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.9076 17.6143 32.8024 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9971 17.3321 31.8206 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2419 16.0256 32.7830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1.4027 18.5987 34.3751 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.8145 18.9743 33.2024 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 1 0 0 0 + 3 4 1 0 0 0 0 + 3 33 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 6 0 0 0 + 6 32 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 15 23 1 0 0 0 0 + 16 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 19 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 21 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 10 1 0 0 0 0 + 26 8 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 26 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 29 1 0 0 0 0 + 31 27 2 0 0 0 0 + 32 28 1 1 0 0 0 + 33 29 1 6 0 0 0 + 33 32 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 3.7965 10.3852 38.8150 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3281 11.0193 37.6792 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4680 10.3630 36.6062 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5200 11.3752 35.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1581 11.0705 34.4663 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3812 11.9289 33.8916 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8331 11.3340 33.0635 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2343 10.9138 32.5795 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2213 10.4690 33.6605 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8672 12.6690 36.1447 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9079 12.4173 37.3933 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6539 13.1793 38.3293 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0877 13.8885 39.1316 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3057 13.6863 40.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7824 12.6270 40.9484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8704 12.7741 42.2352 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.3868 11.9856 43.3127 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2907 12.3057 44.5599 C 0 0 0 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0 0 1 0 0 0 0 0999 V2000 + 4.6798 13.6079 37.6799 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8133 14.4199 36.8619 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7206 14.8286 35.6584 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7379 15.8967 35.5945 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.3563 16.3901 34.5233 N 0 0 2 0 0 0 0 0 0 0 0 0 + 2.7729 17.2412 33.8517 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.4017 18.6314 33.2521 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6832 18.2505 32.9961 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4603 17.0723 34.2166 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.9269 15.3331 36.2885 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5195 14.9077 37.3224 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.8908 14.1341 38.4617 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7221 13.9719 39.3469 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3389 14.1966 40.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6225 13.7244 40.5503 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7849 13.2663 41.7194 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5602 12.2608 42.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3726 11.3101 41.0832 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6399 12.1413 43.6718 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9716 13.0451 44.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0802 12.9598 46.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1681 13.1634 46.5175 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2683 11.9888 46.4123 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3840 13.8934 46.7891 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1403 13.8991 44.0644 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0063 13.8863 42.7123 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1918 14.4967 42.0612 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 11 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 6 0 0 0 + 4 10 1 0 0 0 0 + 5 4 1 1 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 6 0 0 0 + 9 5 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 6 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 27 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 6 0 0 0 + 16 17 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 19 2 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 24 1 0 0 0 0 + 25 20 2 0 0 0 0 + 26 25 1 0 0 0 0 + 27 26 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 4.7658 15.0937 39.2081 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5220 15.1416 38.5258 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4746 15.6978 37.4182 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4669 15.5611 36.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1661 15.6772 35.4634 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2075 16.1534 35.0044 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.4464 17.2630 33.8113 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2734 17.5925 33.7857 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7795 16.3133 34.6527 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.8709 14.5776 37.4625 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5350 14.3982 38.5359 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.7537 12.8859 39.0462 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2852 12.3154 39.6458 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8585 12.4120 41.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0475 13.6554 41.6614 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2042 13.2232 42.9576 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1008 13.0612 44.0552 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.1750 12.9590 45.3370 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9735 12.4304 46.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4511 12.1777 47.2802 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1725 11.4183 46.2410 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9088 13.3929 47.4124 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1154 13.4737 45.6796 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6752 13.5076 44.3705 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7150 12.2291 43.0080 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.2333 11.5353 41.9491 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 11 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 1 0 0 0 + 9 6 1 0 0 0 0 + 9 5 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 6 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 26 1 0 0 0 0 + 16 15 1 6 0 0 0 + 16 25 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 24 1 1 0 0 0 + 18 23 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 22 1 0 0 0 0 + 21 19 1 0 0 0 0 + 23 19 1 0 0 0 0 + 24 18 1 0 0 0 0 + 25 26 1 6 0 0 0 + 25 17 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 1 0 0 0 0 0999 V2000 + 1.5683 13.3129 38.0755 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.6458 14.8294 37.7495 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3919 15.3420 36.5225 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2543 16.3322 36.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3473 17.2362 35.3469 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7434 17.1468 34.3332 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9184 18.3773 33.7599 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0243 19.3935 34.5437 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0181 18.6485 35.7598 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9984 16.4999 37.4015 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6938 15.4987 38.1483 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7948 15.0959 39.1000 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7693 15.5470 40.2540 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9250 14.8328 41.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5206 13.5991 41.7061 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8085 13.4328 42.9537 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.9314 12.3320 43.7700 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9447 12.5083 45.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0890 11.3906 45.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2620 10.3656 46.5441 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8414 13.7678 45.8413 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.7908 14.7363 45.0214 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9426 14.6055 43.6197 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2369 15.4847 42.6388 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 6 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 24 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 23 1 0 0 0 0 + 16 17 1 1 0 0 0 + 17 18 2 0 0 0 0 + 18 21 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 3 0 0 0 0 + 22 21 2 0 0 0 0 + 23 22 1 0 0 0 0 + 24 23 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 25 0 0 1 0 0 0 0 0999 V2000 + 4.9466 11.1797 45.0022 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1505 12.3844 44.9391 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.6758 12.8498 46.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0451 12.0021 47.7724 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7496 13.9403 45.9506 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.5903 14.4266 44.9539 C 0 0 0 0 0 0 0 0 0 0 0 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14.3468 39.8414 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4433 14.8716 38.6357 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.9222 15.8067 37.9450 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9628 15.9431 36.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7249 16.7317 35.8580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5951 18.0160 36.1902 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6757 19.1818 35.3543 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3296 18.5956 34.9243 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1013 16.7555 34.7311 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7059 14.9023 36.8484 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5468 14.2630 38.0588 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6152 13.3786 38.5132 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8939 14.3079 43.2781 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7906 13.3399 43.6956 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 6 0 0 0 + 3 4 1 0 0 0 0 + 4 5 3 0 0 0 0 + 6 3 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 15 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 13 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 3.7386 15.2519 46.2507 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8432 14.1524 45.3404 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.9395 12.9195 45.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9483 12.5375 47.4758 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2193 11.8679 44.8258 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0858 12.0895 43.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0295 10.6911 42.3919 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8249 13.3363 43.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6309 13.7855 41.8231 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0780 15.1033 41.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3249 15.8105 40.7051 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5005 15.2235 39.5499 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5084 15.3466 38.5259 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.4622 16.1049 37.6294 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2031 15.6537 36.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0419 16.3234 35.7757 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9363 17.8818 35.6482 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4686 18.5384 34.4031 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6916 17.4476 33.8616 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3540 16.1751 35.0155 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6754 14.5871 37.3212 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3851 14.2852 38.4745 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5663 13.0058 39.1715 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0075 15.4623 43.2889 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8426 14.3562 43.9471 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 3 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 6 2 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 21 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 16 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 13 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 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34.7071 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3066 14.4460 36.8702 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1188 13.9313 38.2574 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0298 13.0254 38.7915 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1683 14.8072 43.4047 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8203 13.6937 43.8773 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 1 0 0 0 + 3 4 1 0 0 0 0 + 4 5 3 0 0 0 0 + 6 3 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 2 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 17 1 0 0 0 0 + 22 16 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 14 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 6.5003 10.1929 42.4087 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.8838 10.2341 43.2655 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1642 11.2170 44.0956 C 0 0 0 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40.3391 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3909 14.3305 39.3676 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0638 14.9682 38.2537 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.6479 16.0656 37.7385 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1542 16.1031 36.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4585 17.0163 35.5705 N 0 0 0 0 0 4 0 0 0 0 0 0 + 2.1048 16.7862 34.2565 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4191 18.3142 34.3993 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7648 18.2168 35.9167 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1906 15.0607 36.2463 N 0 0 0 0 0 2 0 0 0 0 0 0 + 0.9774 14.5783 37.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1144 13.7178 37.6328 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7389 13.0513 41.7783 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9350 12.9049 43.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 18 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 6 0 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38.6354 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.4277 14.6260 37.8415 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0646 15.3406 37.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6048 15.9000 36.1039 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8466 15.8537 34.9877 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1869 17.2844 34.4826 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.4481 18.1814 35.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5130 19.2154 35.0424 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7509 18.6542 36.2338 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7547 16.7915 36.1339 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.5034 15.3287 37.4970 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6009 14.7430 38.4949 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3090 15.2508 40.0667 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7698 13.6455 42.3997 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0305 13.2453 43.6267 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 3 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 10 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 29 1 0 0 0 0 + 14 13 1 0 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4938 13.3373 37.7956 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8302 14.2824 37.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7895 13.8762 35.7447 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8350 13.8853 35.0838 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6456 13.1376 33.7765 C 0 0 1 0 0 3 0 0 0 0 0 0 + 1.9615 14.1099 32.8537 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4885 13.0786 34.7133 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2175 14.9751 37.7353 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6707 14.5418 38.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5017 15.2411 39.9049 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2704 11.4451 43.1375 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2135 12.1620 44.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 23 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 6 0 0 0 + 17 19 1 0 0 0 0 + 17 16 1 0 0 0 0 + 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0 0 0999 V2000 + 2.9343 15.3671 45.9203 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6250 14.2266 45.2076 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.2912 13.3764 45.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2168 13.4241 47.6232 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9767 12.2430 45.1748 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.9744 12.2096 43.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7237 11.1246 43.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6480 10.7352 42.2760 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2317 10.1818 43.9943 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7418 11.4153 42.4372 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3581 13.1969 43.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1956 13.4287 41.8780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3974 14.5042 41.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9507 14.9102 40.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5845 15.2380 39.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3709 15.7103 38.0955 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.8738 16.6759 37.4896 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3766 16.6684 36.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6059 17.7956 35.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0960 17.9521 34.2203 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7352 19.1567 33.8317 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6706 19.8674 34.8569 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3666 19.0383 36.1013 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4660 15.8048 35.9705 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4848 15.1117 37.1579 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5142 14.0583 37.3613 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0449 14.9762 42.9518 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.6210 14.1584 43.8241 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 3 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 7 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 27 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 3 0 0 0 0 + 16 15 1 6 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 19 23 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 18 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 16 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 2 1 0 0 0 0 +M END 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18.4626 34.7014 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2243 18.1700 34.0027 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5149 16.6388 36.1557 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.6495 13.7805 38.1956 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4785 13.4792 39.1954 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6126 12.1830 39.8463 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2268 14.4542 44.0271 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2182 13.3719 44.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 21 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 15 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 12 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 3.5960 13.5842 47.0650 C 0 0 0 0 0 1 0 0 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36.7334 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.0254 14.2678 37.6626 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9037 13.8377 38.8447 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8086 12.8777 39.3557 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1039 13.8490 44.0566 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9644 13.0580 44.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 21 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 1 0 0 0 + 17 18 1 0 0 0 0 + 17 21 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 21 18 1 1 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 12 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 27 0 0 1 0 0 0 0 0999 V2000 + 4.3160 10.2729 45.7564 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0897 11.8814 45.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4058 12.2825 46.6757 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9334 13.3271 46.4616 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1345 13.7105 45.2042 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.8307 13.0762 44.3167 C 0 0 0 0 0 15 0 0 0 0 0 0 + 4.5073 13.2804 44.0703 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5677 13.6369 42.7486 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8055 12.8272 42.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1107 13.0442 41.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6616 13.5181 40.3745 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0080 14.4069 39.4577 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.3664 15.3485 38.7931 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1995 15.5500 37.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8672 16.2695 36.7461 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0340 15.9988 35.5659 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7251 17.2765 34.9930 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0877 18.3827 36.2073 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.2897 19.4981 35.6586 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7417 17.5766 36.9616 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3598 14.5876 37.8630 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4112 14.3151 38.9362 N 0 0 0 0 0 0 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39.4819 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6336 13.6776 41.3967 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0963 13.0768 42.6333 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 1 0 0 0 + 3 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 9 1 0 0 0 0 + 11 6 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 27 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 25 1 0 0 0 0 + 16 15 1 6 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 24 2 0 0 0 0 + 19 18 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 20 1 6 0 0 0 + 23 19 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 2 1 0 0 0 0 + 28 11 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 3.9889 13.9820 47.0185 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2325 13.0143 45.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5592 11.8469 46.2817 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7766 10.9704 45.2754 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.7310 11.2198 43.9864 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.9537 10.2508 42.9546 C 0 0 0 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0 + 3.3703 14.4191 40.1996 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1981 14.7120 39.7291 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9496 14.6772 38.2829 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.6869 15.3953 37.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1486 15.2127 36.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4205 16.1570 35.2483 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0113 15.6930 34.0233 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.7877 17.4099 35.7722 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7591 18.4347 35.2636 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8354 19.4963 34.5268 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3921 19.6467 35.8018 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4446 14.0943 36.1185 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.1411 13.9223 37.3245 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4196 14.4587 37.4733 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3614 14.3714 42.5808 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7928 13.5888 43.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 24 1 0 0 0 0 + 10 9 1 0 0 0 0 + 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12.3318 42.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2326 12.1008 41.4417 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4536 13.2836 41.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7322 13.3849 39.8824 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1666 12.0908 38.8946 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0156 12.9333 38.0795 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.7527 13.1420 36.9348 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6364 14.1722 36.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9522 14.9595 35.6901 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2142 16.1146 35.5987 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5197 16.6679 34.4773 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8289 16.4834 34.7048 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0628 15.0802 35.1019 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.9319 13.7523 37.4878 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6309 13.0749 38.1687 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3382 12.3383 39.1096 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5253 14.1563 42.2272 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3237 13.5349 43.1421 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 3 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 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37.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9378 15.5137 36.4033 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6359 15.1687 35.9376 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.1753 15.6392 35.3421 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5801 16.6123 34.8246 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5385 16.5452 36.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9331 17.7549 36.0827 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7053 13.5859 37.9589 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6980 13.2566 38.8286 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9636 12.0628 39.5028 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8494 14.5251 43.7429 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9620 13.4672 44.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 1 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 15 1 0 0 0 0 + 21 22 1 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.0391 16.0084 34.8593 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.6851 15.1663 36.2715 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7781 13.8499 37.7189 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8302 13.3349 38.7917 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0503 12.9380 39.4404 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3417 12.7331 42.3131 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.7457 12.2801 43.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4736 11.5142 44.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2498 10.8293 43.1952 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 1 0 0 0 + 5 7 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 9 4 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 17 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 14 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 11 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 9 1 0 0 0 0 + 27 2 1 0 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18.8340 34.8591 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3501 17.4316 34.9930 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7120 15.2818 36.8188 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0341 14.9270 35.6194 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.5362 14.4345 37.8827 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4970 14.3511 42.8376 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8733 13.4708 43.7572 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 3 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 7 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 27 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 1 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 21 1 0 0 0 0 + 23 19 1 0 0 0 0 + 24 18 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 16 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 28 31 0 0 1 0 0 0 0 0999 V2000 + 5.1362 10.7136 44.6142 C 0 0 0 0 0 1 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34.0539 C 0 0 0 0 0 2 0 0 0 0 0 0 + -0.4472 15.5183 35.2449 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.2456 14.9167 35.9958 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4433 13.3836 35.7866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7989 13.0697 34.3714 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9001 12.7686 36.8405 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3373 12.1450 42.2002 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1903 12.5704 43.4538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 3 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 5 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 8 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 13 27 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 3 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 6 0 0 0 + 18 17 1 0 0 0 0 + 19 23 1 0 0 0 0 + 20 19 1 0 0 0 0 + 21 20 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 18 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 16 1 0 0 0 0 + 27 28 1 0 0 0 0 + 28 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 32 34 0 0 1 0 0 0 0 0999 V2000 + 2.7299 16.0803 43.7103 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1276 14.8147 44.3188 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8246 15.0795 45.0085 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4123 14.3103 45.5649 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2275 13.1132 45.1944 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.8441 12.1675 45.9182 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4637 12.8347 44.2778 N 0 0 2 0 0 4 0 0 0 0 0 0 + 4.9323 11.6248 43.7151 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9167 11.7800 43.1196 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.5742 10.2140 43.0402 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1000 10.2576 41.8878 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1811 10.3483 40.8209 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.8106 11.3470 39.8531 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5288 10.9443 39.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9076 11.6701 38.1698 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2306 11.3150 37.3477 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7555 11.7390 35.9272 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4112 12.2839 35.9855 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.3727 12.4722 35.1063 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1524 12.9905 35.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7083 13.7960 36.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5920 12.8737 34.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4166 13.8067 33.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2686 13.3399 32.9488 C 0 0 0 0 0 1 0 0 0 0 0 0 + 0.2658 14.9235 34.9941 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.4265 14.9919 33.6332 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9750 12.4874 37.5116 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.6303 9.8739 39.5491 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4400 9.6034 40.6506 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6997 8.6463 41.5133 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5957 13.2489 42.9576 N 0 0 1 0 0 0 0 0 0 0 0 0 + 4.0595 13.7443 43.8815 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 5 1 1 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 8 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 28 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 1 0 0 0 + 18 27 1 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 22 20 1 0 0 0 0 + 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13.4051 36.5158 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9291 12.0288 38.0081 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9618 12.0471 38.8215 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2781 10.8573 39.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3626 9.7937 39.4719 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9897 8.6908 40.1040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.3218 8.6320 40.4916 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.2336 9.7931 40.2986 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6740 10.9402 39.9134 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.5569 14.3908 42.8922 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3614 13.5129 43.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 29 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 28 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 11 1 6 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 14 20 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 27 1 0 0 0 0 + 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0 0 0 0 0 0 + 1.2644 13.3783 33.6622 C 0 0 0 0 0 3 0 0 0 0 0 0 + -0.0480 12.9949 34.2742 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.3405 12.5928 35.7071 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0409 12.7869 37.7425 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0892 13.0900 38.9341 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5299 14.4407 39.9012 C 0 0 0 0 0 15 0 0 0 0 0 0 + 2.8661 15.5376 39.6825 C 0 0 0 0 0 15 0 0 0 0 0 0 + 3.2458 16.4023 40.2264 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0767 15.6117 39.9707 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8124 13.3927 42.4585 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9223 13.6104 43.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 20 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 2 0 0 0 0 + 19 15 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 12 1 0 0 0 0 + 25 24 1 0 0 0 0 + 26 27 1 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34.9941 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6355 16.9054 36.2557 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.1344 18.2104 36.5904 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1.5482 14.0011 38.0461 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4467 13.4882 39.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5459 12.2157 39.6053 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3800 14.3345 43.8894 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.2134 13.2350 44.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 21 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 15 1 0 0 0 0 + 19 20 1 1 0 0 0 + 21 22 1 0 0 0 0 + 22 12 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 5.3113 9.9759 45.2767 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7195 11.2842 45.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3593 11.9616 46.3433 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.9330 13.2659 46.3389 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8251 13.7799 45.1504 C 0 0 1 0 0 3 0 0 0 0 0 0 + 3.6187 15.1644 44.9989 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0532 13.0886 43.9416 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8859 13.5427 42.7321 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9688 12.4661 42.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4771 12.3475 40.7160 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2779 12.7363 39.8224 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9968 13.9164 39.0891 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.1184 14.2050 38.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5131 15.2121 37.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1530 15.6535 36.4188 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7171 14.9306 35.5150 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0109 15.6581 34.1041 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.8857 16.7425 34.7092 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1560 16.6629 36.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4227 17.7430 36.1956 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.9453 15.6016 38.3745 N 0 0 0 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34.4027 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0819 17.7356 35.1284 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.0587 16.6332 37.9562 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2496 15.5819 38.7348 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3834 16.0324 40.2898 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8162 13.8993 41.7042 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1043 13.1604 42.7914 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 6 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 3 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 10 1 0 0 0 0 + 16 33 1 0 0 0 0 + 16 6 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 2 0 0 0 0 + 18 32 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 30 1 0 0 0 0 + 21 20 2 0 0 0 0 + 22 21 1 0 0 0 0 + 23 22 2 0 0 0 0 + 23 29 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 26 25 2 0 0 0 0 + 27 28 2 0 0 0 0 + 27 26 1 0 0 0 0 + 28 24 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 2 1 0 0 0 0 +M END +$$$$ 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35.4256 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1652 16.5736 35.3763 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0500 16.9565 34.2119 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0013 15.8684 33.3419 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.3043 14.7388 34.3731 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2378 13.1153 36.6684 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4373 13.0130 37.9922 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9693 11.7938 38.5996 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0836 10.7249 38.2022 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8808 9.4363 38.3595 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1919 8.8313 38.7082 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7189 9.5961 39.4949 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3383 11.0919 38.8999 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5233 14.6594 42.9934 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8951 13.6339 43.8212 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 3 2 0 0 0 0 + 6 5 1 0 0 0 0 + 9 7 1 0 0 0 0 + 11 6 2 0 0 0 0 + 11 33 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1604 14.5721 37.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9678 15.2924 36.5636 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2680 16.5139 36.4010 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2399 16.9754 35.1727 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.6332 15.8515 34.3594 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4601 14.8048 35.3322 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7703 13.4681 37.8265 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7134 13.2079 39.0592 N 0 0 2 0 0 0 0 0 0 0 0 0 + 4.4124 12.2220 39.6458 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.1274 11.0996 38.9550 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4740 11.7076 39.9201 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1287 13.0221 42.7552 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3351 12.6437 43.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 6 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 1 0 0 0 + 13 12 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 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2.7580 16.8945 36.3184 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3369 16.8621 35.0473 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.4153 18.2886 34.6065 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.9452 19.0164 35.8655 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1870 18.1908 36.8990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8065 14.4908 36.6568 N 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6441 13.8846 35.3455 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.2625 13.4449 34.2983 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3638 12.5081 35.0035 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0453 13.6818 37.6899 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5917 14.4049 43.1891 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.9234 13.6003 44.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 1 6 0 0 0 + 5 4 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 25 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 6 0 0 0 + 14 13 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 20 21 1 6 0 0 0 + 20 14 1 0 0 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4.0958 12.1770 42.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3560 11.9387 40.8912 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.4392 12.3948 39.9462 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2161 13.8097 39.4467 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.1848 14.2884 38.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8229 15.3018 38.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4097 15.8762 37.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2244 15.5711 36.4838 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5791 16.2729 35.0370 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.3973 17.3658 35.3954 C 0 0 1 0 0 3 0 0 0 0 0 0 + 2.5015 18.5584 34.6741 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.1409 19.6705 35.2360 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4426 18.5624 33.4698 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9420 17.1694 36.6724 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.0289 15.5817 38.7874 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1593 14.7452 39.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2139 14.9271 40.7761 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7999 13.2968 42.9329 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1332 12.9274 44.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 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2.2279 19.6471 36.7923 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.0348 19.4088 35.9971 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.7575 17.1050 36.5676 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9104 14.7860 37.8926 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4225 12.2387 42.2311 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.4654 11.9803 43.5416 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.2775 11.8185 44.7560 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 6 0 0 0 + 8 7 1 0 0 0 0 + 8 21 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 6 0 0 0 + 12 11 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 19 15 1 0 0 0 0 + 20 11 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 4 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 4.5960 11.8219 40.5787 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2777 12.5351 41.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5579 11.8925 42.9957 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2865 12.5021 44.1188 C 0 0 0 0 0 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37.5575 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3186 13.3100 37.5842 C 0 0 0 0 0 1 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 10 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 3 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 17 1 0 0 0 0 + 20 19 2 0 0 0 0 + 21 22 2 0 0 0 0 + 21 20 1 0 0 0 0 + 22 18 1 0 0 0 0 + 23 17 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 15 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 3.7658 11.4958 40.0698 C 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9642 12.3692 41.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3252 11.7042 42.3943 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2430 12.3686 43.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4684 11.7755 44.7257 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.1812 12.3555 45.9410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.8132 13.6249 45.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 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3.3376 13.6062 44.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7011 14.0941 45.8064 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1423 12.4768 44.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4404 11.7203 46.6282 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 2 0 0 0 0 + 8 18 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 1 0 0 0 + 10 9 1 0 0 0 0 + 12 13 1 6 0 0 0 + 12 11 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 10 1 0 0 0 0 + 14 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 16 1 1 0 0 0 + 17 9 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 21 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 22 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 23 25 0 0 1 0 0 0 0 0999 V2000 + 6.7616 8.0484 44.5528 C 0 0 0 0 0 3 0 0 0 0 0 0 + 6.1106 8.9927 44.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4604 10.0944 43.5105 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0656 10.9358 44.5519 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4587 12.1107 44.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2223 12.2398 42.7193 N 0 0 0 0 0 4 0 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3.1481 18.9181 36.2440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8726 17.4013 36.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8872 16.8271 37.6545 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2473 13.9056 39.1102 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.7804 13.1799 40.1854 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.4417 12.7145 42.8325 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4395 12.3955 44.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0330 11.1951 44.5784 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7885 10.5762 43.5743 C 0 0 0 0 0 3 0 0 0 0 0 0 + 7.3717 10.9980 44.0148 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.4759 10.6504 43.2207 C 0 0 0 0 0 2 0 0 0 0 0 0 + 8.3618 9.1981 43.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0450 8.9008 42.4514 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.7381 9.3053 43.4736 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.8870 13.2333 45.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0485 12.7627 46.9615 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 29 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 6 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 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44.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0740 14.6590 45.5725 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2526 12.7542 45.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2957 12.4514 47.1644 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 2 0 0 0 0 + 7 17 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 8 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 2.3801 15.5818 37.8145 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.6996 14.3807 37.1755 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.5154 14.0997 35.8545 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1822 12.9311 35.7638 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.5059 12.2714 37.3136 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6386 13.2809 38.0121 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.2161 13.0252 39.3508 C 0 0 0 0 0 2 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8095 10.1618 38.0912 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.3230 8.7459 37.9350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7929 8.0814 38.8270 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.6890 8.8139 40.0818 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4583 13.9571 42.0605 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.3332 15.5712 41.2325 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 1 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 5 1 0 0 0 0 + 13 8 2 0 0 0 0 + 14 4 1 0 0 0 0 + 15 23 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 17 1 0 0 0 0 + 18 22 1 0 0 0 0 + 19 18 2 0 0 0 0 + 20 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 1 0 0 0 + 23 2 1 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 25 28 0 0 1 0 0 0 0 0999 V2000 + 1.1076 14.7438 38.2102 C 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3118 14.2697 37.4772 C 0 0 2 0 0 3 0 0 0 0 0 0 + 2.4945 14.3260 36.0965 N 0 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13.3588 38.8694 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1165 14.5338 39.1830 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0594 14.8071 40.5368 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1629 14.2655 43.3341 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2646 13.9495 44.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6339 14.7077 45.6454 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9561 12.8777 45.0801 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1372 12.3234 46.9351 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 3 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 6 2 0 0 0 0 + 7 13 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 8 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 16 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 6 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 20 22 0 0 1 0 0 0 0 0999 V2000 + 2.8906 14.5080 45.7393 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.4101 13.8120 44.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2289 14.3200 43.4308 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6206 13.5900 42.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3912 14.2027 41.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4929 13.5619 39.9017 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2648 14.3692 38.9380 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.0264 15.5339 39.5932 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8941 15.3880 40.8421 N 0 0 0 0 0 2 0 0 0 0 0 0 + 4.1131 12.3904 42.4375 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3782 11.9162 43.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0756 10.6860 43.9555 N 0 0 0 0 0 2 0 0 0 0 0 0 + 5.0653 9.9392 42.8945 C 0 0 0 0 0 2 0 0 0 0 0 0 + 5.9455 9.2036 42.4049 C 0 0 1 0 0 3 0 0 0 0 0 0 + 6.3699 7.9841 42.6801 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.1502 7.4258 41.6784 N 0 0 0 0 0 2 0 0 0 0 0 0 + 6.9647 8.0036 40.6729 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.0217 9.4670 40.6953 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0589 12.6301 44.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4389 12.0687 46.5854 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 19 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 5 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 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N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.2070 14.3710 42.7866 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1447 14.4000 44.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6636 15.4872 44.8445 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5860 13.3966 44.8372 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.5775 13.3915 46.8009 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 2 0 0 0 0 + 6 20 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 18 1 0 0 0 0 + 9 8 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 17 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 13 1 1 0 0 0 + 14 16 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 1 0 0 0 + 18 19 1 0 0 0 0 + 19 7 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 23 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 1 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 24 27 0 0 0 0 0 0 0 0999 V2000 + 2.7388 15.2959 45.0869 N 0 0 0 0 0 1 0 0 0 0 0 0 + 3.3139 14.3449 44.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3714 14.5203 42.9353 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7489 13.5094 42.2001 C 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13.3810 39.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8583 12.8311 37.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0593 11.4742 37.7674 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.8519 11.0862 36.4533 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.4230 11.9422 35.4777 N 0 0 0 0 0 2 0 0 0 0 0 0 + 1.9457 12.9748 35.8262 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2576 13.5142 37.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6707 14.6667 39.7489 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2.8830 14.8336 41.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3504 14.2061 43.7631 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.5748 13.7932 45.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1263 14.5478 46.1532 N 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2710 12.6770 45.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5846 12.0824 47.1635 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 2 0 0 0 0 + 6 18 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 10 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40.5349 C 0 0 0 0 0 2 0 0 0 0 0 0 + 9.1362 6.6393 39.7341 C 0 0 0 0 0 2 0 0 0 0 0 0 + 10.3105 5.9299 40.0254 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4612 5.5582 41.3076 C 0 0 0 0 0 2 0 0 0 0 0 0 + 10.2398 6.5017 42.2249 C 0 0 0 0 0 2 0 0 0 0 0 0 + 7.4156 9.1261 43.7394 C 0 0 0 0 0 2 0 0 0 0 0 0 + 6.2589 10.0281 44.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0152 11.1342 44.4627 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7291 9.6779 45.1708 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0446 11.6761 39.1715 C 0 0 0 0 0 3 0 0 0 0 0 0 + 0.8137 11.3085 38.7534 C 0 0 0 0 0 3 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 35 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 34 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 2 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 6 0 0 0 + 17 31 1 0 0 0 0 + 18 21 1 6 0 0 0 + 18 17 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 16 2 0 0 0 0 + 21 22 1 0 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16.3963 36.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7048 15.4695 37.2327 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.5804 13.6729 42.8754 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5175 13.3829 43.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7125 13.2849 45.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 4 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 1 0 0 0 + 7 6 1 0 0 0 0 + 9 10 1 6 0 0 0 + 9 7 1 0 0 0 0 + 9 21 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 17 18 2 0 0 0 0 + 17 16 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 14 2 0 0 0 0 + 20 12 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 2 2 0 0 0 0 +M END +$$$$ + + OpenBabel12012218223D + + 26 30 0 0 1 0 0 0 0 0999 V2000 + 3.4274 13.6843 46.1546 C 0 0 0 0 0 1 0 0 0 0 0 0 + 4.0467 12.7424 45.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7154 11.8110 45.6975 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3338 10.9978 44.7517 C 0 0 0 0 0 3 0 0 0 0 0 0 + 5.4294 11.2313 43.4612 C 0 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3.0787 14.0380 42.2507 N 0 0 0 0 0 2 0 0 0 0 0 0 + 2.7762 14.6162 41.0259 C 0 0 2 0 0 3 0 0 0 0 0 0 + 1.6336 14.5873 40.3421 C 0 0 0 0 0 2 0 0 0 0 0 0 + 1.4779 14.8323 38.6008 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.1411 15.5957 38.3173 N 0 0 2 0 0 0 0 0 0 0 0 0 + 2.2506 16.3088 37.2323 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3272 17.3101 37.4533 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.4622 18.3054 36.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7451 18.4886 35.3101 C 0 0 0 0 0 3 0 0 0 0 0 0 + 3.0880 19.4889 34.3474 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0538 20.3963 34.7091 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.6289 20.2652 35.8952 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.2381 19.1978 36.9291 C 0 0 0 0 0 3 0 0 0 0 0 0 + 4.0875 16.8039 38.4690 N 0 0 0 0 0 2 0 0 0 0 0 0 + 3.3752 15.9170 39.0954 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7663 15.0988 40.1637 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 13 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 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C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3733 12.7141 45.0138 C 0 0 1 0 0 3 0 0 0 0 0 0 + 4.1179 12.4497 43.7694 C 0 0 2 0 0 3 0 0 0 0 0 0 + 3.7485 13.0791 42.6747 C 0 0 2 0 0 3 0 0 0 0 0 0 + 4.3524 11.1408 44.2980 C 0 0 0 0 0 2 0 0 0 0 0 0 + 4.3059 11.2443 45.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4237 12.1921 46.2829 B 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2848 12.4405 47.7760 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8144 13.9840 40.6359 C 0 0 0 0 0 2 0 0 0 0 0 0 + 2.2148 14.8640 39.9572 C 0 0 0 0 0 3 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 7 1 1 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 1 6 0 0 0 + 11 16 1 0 0 0 0 + 12 14 1 1 0 0 0 + 12 11 1 0 0 0 0 + 13 8 1 6 0 0 0 + 13 9 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 19 18 1 0 0 0 0 +M END +$$$$