150311 -OEChem-05032420153D 51 54 0 1 0 0 0 0 0999 V2000 -7.0846 -1.4757 1.9034 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9957 0.9111 0.9707 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 -2.3232 -2.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 -2.6239 0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 5.6215 -0.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 -0.8071 -0.6152 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 -0.7954 -1.3532 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0254 -0.0622 -0.2200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8234 -1.7590 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 -1.4853 -1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 1.4692 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 -0.9851 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4286 -0.9732 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 -1.8877 -0.2472 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8211 2.2244 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 2.1334 -1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 -1.9903 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 -0.1295 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 -1.1354 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 3.6149 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6869 3.5240 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 4.2647 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5379 -2.1594 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0395 -0.2985 1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4664 -0.8907 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 -0.7053 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9036 -1.3133 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -0.1961 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9332 -0.0107 1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8709 0.2438 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -0.1621 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 -0.4249 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -2.4575 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 -2.3600 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 -0.4020 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9055 -0.2572 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -2.6257 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 1.7316 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 1.5755 -2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 -2.6756 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 0.6641 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 4.1804 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 4.0245 -2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 -3.2572 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2110 -2.9499 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3239 0.3581 2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 -1.2279 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0413 -0.8754 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3677 0.0029 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1139 0.3354 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 5.9701 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 30 1 0 0 0 0 3 10 2 0 0 0 0 4 14 1 0 0 0 0 4 44 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 24 2 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 M END > 150311 > 0.8 > 1 16 12 14 4 9 17 11 13 21 18 5 20 8 10 19 3 6 7 2 15 > 42 1 -0.19 10 0.58 11 -0.11 13 0.12 14 0.42 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.19 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.57 30 0.19 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.53 50 0.15 51 0.45 6 -0.4 7 0.05 8 0.33 > 6.6 > 8 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 donor 4 6 7 8 10 rings 6 11 15 16 20 21 22 rings 6 13 17 18 23 24 27 rings 6 19 25 26 28 29 30 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 00024B2700000001 > 79.7884 > 40.598 > 10290309 65 18130222636970003822 10369192 42 16988844999510961532 10670039 82 18411424978252403524 11200772 48 8646766681682419993 11297750 10 17267260941737481719 11595378 159 18337384947000390194 12422481 6 18202008732786204745 12516196 113 18335426789700497723 12596602 18 17676198053601047594 12741549 16 17676485077796909005 12788726 201 18261106344428293451 13540713 4 18054515707619570006 14028597 1 17748827376062328323 14394314 77 18408046191631245819 14840074 17 18343585174320201126 14932701 244 18260263036585212736 15131766 46 16055737936970379754 15183329 4 10303820869295537754 15338160 23 18270687450272380297 15347590 135 18260261958812244082 15775530 1 17553777153175006703 19377110 9 18259700086911600002 20721686 146 15697456433661924657 21049683 118 17395014245281638193 22956985 138 17467360357931962923 23559900 14 11314324870603501694 23572383 38 11746945274351578952 23576562 1 11671481435813823802 249057 3 10303809882937973586 25019877 29 16773804739816959927 2747138 104 18334304184191579930 283562 15 18260547771331435059 376196 1 17331668051631813173 4409770 3 18189612736390884069 469060 322 18262250936264890792 497634 4 16199850848017327196 5085150 59 11458419172400966304 5104073 3 18190453858422691018 5219985 9 18260268585861988543 58083652 198 18263077872562699941 58260988 393 18334575711981425792 6009941 240 17530676590253454039 9962374 69 18194407921644178091 9981440 41 17552329113335132055 > 580.25 16.67 4.63 1.74 22.24 8.8 -0.04 -9.01 9.19 -5.16 -0.99 -0.83 -0.41 1.16 > 1264.337 > 316.6 > 2 5 10 $$$$