4577044 -OEChem-05112410153D 45 48 0 0 0 0 0 0 0999 V2000 3.0171 0.0415 -2.0978 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 -2.3594 0.5246 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 -2.1830 1.1584 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5041 -0.3231 -0.2529 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -1.7776 0.4525 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8793 -0.5117 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 -0.0361 1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8401 0.1869 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0569 1.4867 1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7968 1.7095 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0290 2.1586 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.2712 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 -0.9231 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 -1.4817 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 -0.0365 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -1.1418 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -0.2794 -1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 0.2741 -1.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0489 0.0011 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 0.7265 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 -1.4022 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 0.5889 1.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 2.0378 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 1.8952 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0176 2.6200 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0826 -1.5891 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3497 -0.4757 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0784 -0.3904 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8628 -0.1551 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6104 -0.0959 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0394 1.8465 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3022 1.7759 2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5628 2.1514 -1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8316 2.0912 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0582 1.9186 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9239 3.2472 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 0.5904 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 -2.1726 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 0.3971 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4159 0.9358 -2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 -2.6319 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9089 0.0394 2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2021 2.6238 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 2.3440 2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3904 3.6368 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 12 2 0 0 0 0 3 21 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 37 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 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 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 4577044 > 0.8 > 1 19 7 11 3 22 14 18 17 8 12 4 15 20 5 10 16 2 6 13 9 21 > 29 1 -0.2 12 0.54 13 0.09 14 -0.15 15 -0.15 16 0.12 17 0.1 18 -0.15 19 0.09 2 -0.57 20 0.1 21 0.54 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 37 0.37 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 6 0.3 > 4.6 > 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 13 14 15 16 17 18 rings 6 19 20 22 23 24 25 rings 6 6 7 8 9 10 11 rings 7 1 5 16 17 19 20 21 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0045D71400000001 > 77.4118 > 40.612 > 10319926 262 15864074235386297133 10498660 4 15913048772225447138 10591671 39 16558464296863848407 10670039 82 16343436045951127208 10674148 151 18265063591254242628 10928967 22 11602821362786390153 11089746 13 18273217473619104006 12422481 6 17531243933441467599 12596602 18 18334016094980830771 12633257 1 17823126986194854536 12778500 126 18341332211171479640 1361 4 8286186267296670641 13782708 43 13334744561440996913 14223995 32 17390211634468902549 14251751 18 12107781934470266889 14251758 9 17240765043358192799 14251764 30 7853562514285172565 14347332 77 9655306925263684779 14528608 73 14764349340355041101 14739800 52 18201431493550391328 14848178 5 12396292677428633241 14951699 99 18334302001847364884 15183329 4 10592041358405965357 15238133 3 18271241733725375960 15348495 7 17676211277451794313 15475509 35 13406797743756649481 15475509 84 18192143807473010944 15799311 1 11098146500694774833 1813 80 14996282522020547718 19377110 9 18042976548066592131 1979834 28 17894635841951889654 19958102 18 12823291291273389997 20511986 3 18334562548033595303 20567600 234 18408038541919574433 20567600 247 7997973461681878753 20642791 268 18114464586380303564 20645477 70 10879992480247616710 20739085 24 17386301908110512983 20775438 99 9870879335342803660 21315763 191 11314302841699623197 21421861 104 16588026831592696206 21475661 188 18130222787030023856 21859007 373 16661747892307983383 22122407 14 18201720712205632224 221357 26 11671791480617451106 22182313 1 17241310387803299254 22393880 68 12751249060285630155 22950370 63 8214136366003585679 23559900 14 18199768997599146694 23569914 152 10948719499057329449 2748736 6 18342734126682796273 2838139 119 17561645451229430265 3089732 80 11674874502800807177 33382 64 11819274438396406589 3472631 163 18131631213816158460 34797466 226 17489314109266807887 3680242 22 18408889507626462729 44317340 157 12463575092825800243 465052 167 11458421315240954776 5104073 3 18113900472353913155 7064713 232 18187643669367591822 7970288 3 8069441701135800401 8863177 126 12901553463438176569 960060 61 12823302316453775944 9841814 1 15285363933468159182 > 496.64 16.07 2.41 1.78 13.89 0.71 0.32 10.37 -4.92 -1.06 -0.77 -0.69 0.21 -0.46 > 1067.383 > 272.6 > 2 5 10 $$$$