53477676 -OEChem-04242412363D 55 58 0 1 0 0 0 0 0999 V2000 -3.7937 -1.5550 -1.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3053 1.6703 -0.1834 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9478 0.3403 1.5789 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4062 0.2886 -0.9637 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 -0.5881 0.0970 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2153 0.7552 -0.0215 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2305 0.7209 0.5210 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0682 -0.4592 -0.0365 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1911 -0.3430 -0.8283 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0928 -1.7554 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5496 -0.4851 0.5145 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3129 -1.7876 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 1.1363 -1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 0.4445 -2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 2.0573 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 -0.8908 1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 0.9111 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3359 2.0659 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 -1.5048 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6111 -0.9114 1.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2988 0.4403 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 -1.3685 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 1.1485 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 0.0404 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3896 -0.3708 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7548 1.5172 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 0.5929 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1453 -0.3080 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 -1.6974 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 -2.7150 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 -2.0300 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 -2.6123 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 0.8107 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 2.2234 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3755 -0.2274 -2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 1.1737 -2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 2.2541 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 2.8787 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 -1.8173 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 -1.0175 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9673 -0.0798 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 3.0285 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 2.0075 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 -2.5338 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -1.3676 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 -0.7900 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9381 -0.3202 2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3402 -1.9647 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3863 -1.3577 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 -2.0460 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 -1.6263 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8018 2.1535 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1720 -0.5666 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0147 -1.3194 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7061 -0.1753 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 49 1 0 0 0 0 2 21 2 0 0 0 0 3 25 1 0 0 0 0 3 55 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > 53477676 > 0.8 > 1 15 10 14 12 7 11 3 9 4 13 8 5 6 2 16 > 16 1 -0.68 11 0.14 17 -0.28 18 0.14 2 -0.57 21 0.45 22 0.06 23 -0.14 24 0.49 25 0.34 3 -0.68 4 -0.57 49 0.4 52 0.15 55 0.4 9 0.34 > 3.8 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 5 5 6 9 13 14 rings 6 11 17 19 22 23 24 rings 6 5 6 7 8 10 12 rings 6 7 8 11 15 17 18 rings > 25 > 4 > 2 > 0 > 0 > 0 > 1 > 15 > 0330012C00000001 > 75.5115 > 50.953 > 10366900 7 17822282526440676315 10498660 4 17458610191116013636 10759866 29 17604137135168722626 11315181 36 15698004059029712018 11796584 16 15267345132569687180 12011746 2 18408603664609515484 12166972 35 17418091061707981009 12236239 1 17203610406081886793 12403259 415 18334566954037174653 12553582 1 18341599413381424432 12596602 18 14562527379648933348 12788726 201 18270680844581056920 128620 24 15502371210125569372 12916748 109 16660646245954853182 13224815 77 17968086525674571991 13533116 47 12535081771472084676 13583140 156 13334732449163593855 14341114 176 18408610266623238913 14617045 38 18260271849578431586 14790565 3 18339366266442180008 14955137 171 18114473343935060341 15183329 4 18201999919370654908 15196674 1 18341608248144671286 15301273 46 17967257482082740745 15475509 8 17702124516008741876 15788980 27 18413385436388988188 1601671 61 18343300345005531152 16945 1 18193532533486738943 17349148 13 16702303472808180173 1813 80 17489317373648031644 18186145 218 18339344336264715941 18608769 82 18188216523330955891 19489759 90 10807937054983576463 19862831 5 18412538817179019264 200 152 17917989486305765270 21033648 29 18187912993618149605 21267235 1 18342183270987385011 21792961 116 18187375294784737598 221357 26 18412536609149305892 22950370 63 18343864420092658684 23402539 116 18131066026759587516 23522609 53 18197243462097594561 23557571 272 17676207952931063140 23559900 14 17489017258328250664 26918003 58 11743838071186043470 2838139 119 16443632428241839956 3004659 81 18334859369297816990 335352 9 18343582936420486108 34797466 226 16370738027786139478 34934 24 18341323496693372338 350125 39 18411140199570784929 3545911 37 17458346338495508770 4325135 7 13551473682714737345 4340502 62 16732703844235267730 5104073 3 18271517705946855378 542803 24 18334856112657220878 633830 44 17917416674801555244 9709674 26 18267857479008885330 > 491.01 11.93 1.88 1.41 1.05 0.17 0.06 0.12 -0.41 0.62 0.07 -0.81 -0.04 0.19 > 1056.636 > 267.2 > 2 5 10 $$$$