60193551 -OEChem-04262414293D 59 63 0 1 0 0 0 0 0999 V2000 -1.4312 -2.0940 -1.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4114 3.7224 -1.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2346 -0.1888 -0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 -1.4038 -0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8209 2.5317 0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5393 0.2866 -0.0432 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1235 -0.0356 -0.5567 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5641 -0.3996 1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8713 1.7761 -0.0039 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7974 -1.6899 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 -3.8072 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0822 0.9542 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 -2.3670 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 -4.8602 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -4.1087 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 2.1821 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 -5.4997 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1000 2.3481 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 0.6800 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 3.0667 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 1.5776 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 2.7686 0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 1.2710 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 1.0131 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 0.7062 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7296 0.3941 -1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0252 0.7180 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 0.0936 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 0.4175 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9114 0.1053 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0211 -0.1583 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2738 -0.2330 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 -0.0371 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0514 0.1978 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5815 -0.5877 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7907 1.9272 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 -1.9760 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4766 -2.5054 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3292 -4.1665 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3377 -4.4690 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 -5.4913 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 -4.1327 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 -3.4875 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0462 3.4489 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0939 -6.2583 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 -5.9016 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9359 1.8417 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 2.2546 -2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3707 -0.2399 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 4.0086 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5869 3.4792 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5598 4.0657 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 0.3806 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 0.9593 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4931 -0.1490 -2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9652 0.4448 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0467 -0.4162 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6895 -0.9132 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0530 0.8462 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 18 1 0 0 0 0 2 52 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 2 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 3 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 60193551 > 0.8 > 1 6 4 7 5 2 8 3 > 35 1 -0.57 10 0.3 11 0.05 12 -0.14 13 0.58 16 0.1 18 0.28 19 -0.15 2 -0.68 20 -0.15 21 0.07 22 -0.15 23 -0.07 24 -0.07 25 0.07 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 4 -0.66 44 0.4 49 0.15 5 -0.87 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 7 0.44 9 0.37 > 5.8 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 5 donor 4 11 14 15 17 rings 5 4 6 7 8 10 rings 6 12 16 19 20 21 22 rings 6 25 26 27 28 29 30 rings 6 5 6 7 9 12 16 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967B0F00000001 > 94.9606 > 56.057 > 10290309 65 18339090276439614135 10940486 97 18261110824105862316 11315181 36 18342459227317067480 11524674 6 17704352169268057966 12643181 29 18411695479113022584 13540713 5 17410766970613018681 14251757 5 18338521940311801890 14444916 359 18340782455088722195 14659021 117 17975964676822096522 14725015 67 18124312963491662107 14844126 61 18338238283481467547 14866123 147 18339364188047442955 15183329 4 13045940205886753860 15230672 131 18335135337884133906 15320294 125 18259985985419782470 15320295 44 18116445924109803580 15439362 3 17903351503849890117 15927050 60 18270120094568294711 16719943 64 18411702075507926190 17627616 140 18337384942326154019 19311894 1 18266740375406705026 19611394 137 18131068286498383520 19958102 18 18338798905952595404 20511986 3 17895181191498720744 20771845 165 17754170886894760213 20771845 38 18341059549294438739 21133410 52 15464641864557482052 21133665 82 18342177713933005886 23466295 7 18193280925675980435 23516275 137 18044674000973366914 23559900 14 18272926163653349008 23569943 247 14259970273495546852 249057 3 18334856112637025060 3383291 50 18341332292560307931 395649 100 18410576232722334270 397830 11 17987224707722196272 4015057 19 16988550355658691249 4017518 198 18340763758553251351 4073 2 18342174501782472624 437795 96 18130237029437373262 4394409 98 18262236612570649197 44062 13 18267027330819265586 44802255 64 17967805008070189325 4874694 18 18342448215721721902 497634 4 15864355804366946483 49967989 163 18265630930289414534 5265222 85 18408606976610225117 5385378 56 18195816159583581369 559249 180 18334295353301053592 563151 97 18053379903793182753 57527295 17 17985527976813754429 58260988 521 18261972812264322507 58902169 19 17748834021231478716 6371380 46 18272369772125200489 9896288 288 18340779156659223985 9981440 41 18336270038167708739 > 610.4 18.01 5.71 1.3 49.58 9.05 0.17 -5.43 0.88 -10.61 -0.34 -0.09 0.03 1.17 > 1325.714 > 333.5 > 2 5 10 $$$$