53299618 -OEChem-03282408253D 53 56 0 1 0 0 0 0 0999 V2000 -0.4282 0.4871 0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 2.7030 0.9431 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 4.1147 -1.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 4.1804 -0.4723 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 1.5345 0.0967 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9498 2.5796 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 0.9386 0.7616 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4549 2.9654 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 2.2250 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 0.8959 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8446 -0.1680 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2107 -0.1086 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 3.0239 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 -0.8084 1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1982 -0.5491 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5293 -0.7247 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7035 -2.2104 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3499 -1.8295 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 -1.5701 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6949 -3.3043 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7249 -0.1256 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 -1.8941 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0919 -4.5108 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 -2.8190 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9450 -0.6958 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7737 -2.4644 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9692 -1.8653 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 2.0111 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 2.1602 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 3.4507 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 1.1025 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 0.3770 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4831 1.6750 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 0.3823 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4728 -0.9076 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5502 4.9444 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 4.9685 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 -0.5225 2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -0.0652 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0253 -3.6767 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 -2.3181 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -1.8516 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7188 0.7867 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6288 -2.3691 -0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8168 -5.3304 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2013 -4.8825 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 -4.2565 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4157 -1.9738 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7047 -3.6215 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7443 -2.4966 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8759 -0.2291 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7927 -3.3746 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9191 -2.3092 -0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 36 1 0 0 0 0 4 13 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 39 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 53299618 > 0.8 > 1 9 17 14 16 3 12 7 13 8 10 6 11 4 2 5 15 18 > 35 1 -0.56 11 -0.14 12 0.14 13 0.62 14 -0.15 15 -0.15 16 -0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.52 36 0.4 37 0.37 38 0.15 39 0.15 4 -0.41 41 0.15 42 0.15 43 0.15 44 0.15 5 0.28 51 0.15 52 0.15 53 0.15 6 0.14 7 0.56 8 -0.04 9 -0.12 > 5.8 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 20 23 24 hydrophobe 5 3 4 8 9 13 rings 6 1 5 6 7 8 9 rings 6 11 14 15 17 18 19 rings 6 16 21 22 25 26 27 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 5 > 032D49A200000001 > 75.3851 > 47.336 > 10050765 1 18411419479951433465 10411042 1 18337674105404360162 10554248 39 18337940299815619973 10622 236 17915161637548744831 11059845 2 17415015556213525873 114674 6 18040711510830885099 12107183 9 18199200486364554025 12342043 65 17415279421861985878 12623949 98 17988927721925828614 12633257 1 15051151437922794731 12788726 201 17610343740546902648 13009979 54 18130230358930714641 13533116 47 18269554000619509747 13540713 4 18264187158946074916 13631057 29 18190748518859465522 13690498 29 18115309964877454045 13692114 37 17691956476982179138 13757389 114 17832995948915567861 13785724 45 18339366271132227629 13955234 65 18269839890126794809 14068700 675 18200880582195121803 14251740 57 18341325665087672947 14251764 30 18339924801084792735 14863182 85 18192148407124554652 15250474 111 17983565592933200383 15324884 4 17696999606802546960 17492 89 18411981377963992337 17818456 19 18201168659439042817 1813 80 18409729530351804971 1979834 28 18268417096273699784 20028762 73 18122619728622159088 20775438 99 18191579963823897083 21049683 271 18412550895175668812 21344244 246 18335711568055334652 22224240 67 18052812834765547952 2260408 40 18131058355468124696 23559900 14 18410572920680147955 255183 451 18411984641426981255 3421961 26 18411418423098490305 4017518 198 17977959209150546124 5372103 7 15792877674748549446 59755656 215 18265338476432127316 613672 6 18121753106994937103 6669772 16 18195536020225733516 6700243 42 17554637018844565822 70251023 43 18408327665958746113 7970288 3 18339361851379667911 > 533.95 14.87 5.6 1.14 23.1 2.52 -0.18 -19.16 0.68 -7.85 1.9 -0.63 -0.11 0.31 > 1155.592 > 292.3 > 2 5 10 $$$$