9486922 -OEChem-04192410233D 49 51 0 0 0 0 0 0 0999 V2000 2.3440 -0.8869 0.0749 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5331 1.5935 0.4996 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7568 0.1880 0.3583 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3568 -0.3227 0.8037 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8146 1.6030 0.4665 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 1.0581 0.3488 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8181 -0.5686 -1.4375 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 3.0309 0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 0.7519 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 1.0297 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 -0.4315 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 -1.2606 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0461 3.7893 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 -0.8798 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 -0.0108 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 -0.3667 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 -0.9101 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 -0.4995 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4808 -0.7082 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4443 -0.1639 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3575 -1.4291 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7607 -0.5496 1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7826 -0.1389 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 0.3706 -2.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3712 -1.7705 1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8095 -2.1309 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5615 -0.0609 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9860 -0.3256 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 3.4053 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 3.1978 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1869 -2.3240 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 3.4433 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 3.6518 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 4.8599 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8931 -1.2086 2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -0.4706 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1474 -0.4337 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 -1.7237 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2711 -0.5710 2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2706 0.1815 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6245 0.1497 -3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9702 0.0901 -2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0486 1.4536 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7234 -2.3167 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5023 -2.9584 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5443 0.8189 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2285 -0.9519 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8044 -0.7621 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4846 -0.5637 -2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 28 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 28 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 21 2 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 18 23 2 0 0 0 0 18 36 1 0 0 0 0 19 25 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 9486922 > 0.8 > 3 19 15 7 1 11 6 12 10 14 16 2 18 20 17 5 4 13 8 9 > 38 1 -0.24 10 0.62 11 0.12 12 -0.18 14 0.03 15 0.18 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.34 28 0.57 3 -0.36 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 44 0.15 45 0.15 48 0.37 49 0.37 5 -0.42 6 -0.63 7 -0.8 8 0.3 9 0.65 > 6.4 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 5 9 10 11 rings 6 14 17 18 20 22 23 rings 6 15 16 19 21 25 26 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0090C24A00000003 > 80.6618 > 35.529 > 10 15 11815890163487071938 10050765 1 18194681707805839547 10258939 38 12247411072424298379 11135609 127 17386294319821075684 11181472 205 15069165772830304223 11638347 137 14261355734975367966 12236239 1 17346318224117626947 13782708 43 18042977647515150875 13914758 101 17917715673925199081 14068700 675 18202847629993622872 14170010 4 18272367585479826993 14251757 52 15719392858260621877 15183329 4 18343589533479722371 15419008 47 17821721728909962413 15849732 13 17561360677954881839 1813 80 18272098188763847812 18222031 100 18272939319438005648 18335252 114 18411129260668630597 20567600 234 13830128391184383234 21267235 1 18412826854944866602 21521721 280 8430306940140176102 21781051 124 18041288741725294875 21792934 111 18339631288148032672 21792961 116 17968097469768551338 221357 26 18408039606581249845 22224240 67 9223225248000281965 23559900 14 18335982081320782257 23569943 247 17486511303546445286 23576562 1 18192158302480668357 249057 25 17632588175480038857 249057 3 18343016714266890263 3044373 193 14333411168475713472 3103668 31 18189893115450210853 335352 9 18412263947819902982 34797466 226 12175622897605905978 4325135 7 9583517629105575786 4625314 4 18337949095982767511 54076057 255 15647057087949977260 58902169 19 18201711899739569997 59682541 35 10159687011328538645 59755656 520 18187357762565218259 9663363 56 18411414000078780058 > 547.53 22.35 2.31 1.41 33.96 2.76 0.39 -10.4 4.92 -3.96 -0.17 -0.7 -0.15 -0.15 > 1166.548 > 306.7 > 2 5 10 $$$$