53861576 -OEChem-05052407243D 52 52 0 0 0 0 0 0 0999 V2000 -8.4512 -1.1308 1.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 1.0896 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3948 0.2311 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 0.2021 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 -0.8698 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 -1.1108 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 1.9013 1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 2.0790 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6251 -1.7735 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 0.8765 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 -1.9797 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7954 -3.1065 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 0.3009 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6296 0.9062 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 2.3203 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 0.1676 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1193 0.5560 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 -0.2689 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5707 0.0262 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9570 1.3882 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4588 -0.9307 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9542 -0.8744 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2649 0.8620 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1013 -0.2290 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6447 -1.4236 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1585 -0.4484 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9357 2.6431 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 1.2453 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 2.4488 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 1.5635 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 2.8139 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 2.6438 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 1.8809 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 -2.6667 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 -1.4217 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 -2.5813 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 -3.5369 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 -3.8132 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 -0.6836 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1398 2.3771 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6541 2.7203 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 2.9970 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5956 -0.8471 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3221 1.5525 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9015 -1.2650 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5438 1.5514 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 2.1717 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0351 1.5382 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0759 -1.8884 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3285 -1.6553 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3560 0.0833 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4219 -1.1311 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 52 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 3 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 3 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 3 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 3 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 22 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 M END > 53861576 > 0.8 > 15 22 7 4 9 17 16 11 1 6 19 2 20 21 10 14 5 3 8 23 18 12 13 > 28 1 -0.68 10 -0.15 11 0.14 12 -0.3 13 -0.15 14 -0.14 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 0.14 20 0.14 21 -0.29 22 0.42 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 43 0.15 44 0.15 45 0.15 49 0.15 5 0.14 52 0.4 6 -0.14 9 -0.14 > 5.6 > 6 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 20 hydrophobe 3 2 7 8 hydrophobe 6 2 3 4 5 6 9 rings > 22 > 0 > 0 > 0 > 4 > 0 > 1 > 1 > 0335DCC80000000F > 57.072 > 30.446 > 10165383 225 18268992154647594412 10316853 100 18333735719099691570 12516196 113 18410855469277622925 12596602 18 18131354103248797051 12616971 3 17632002083498748837 12623949 98 18200038330882744158 12730499 353 18343018921906181208 13073987 5 18343302540029575993 13533116 47 18272369771723805770 13668630 136 17675925404856073923 13685833 64 18333734628699393059 13885169 127 18334293138205607533 13955234 65 18271796944036641920 14251757 52 14189568676173629002 14251764 18 17846217787414904735 14344974 204 17316219201357760931 14848160 23 18408319969662149069 15183329 4 12107782995727920879 15419008 91 17750496512667002869 15475509 35 17678438811381168498 15510794 2 18260267469956910467 15716309 27 18413389856896759895 17844677 252 18411142407373820741 18222031 100 16950567666136195100 18335252 98 18334016107216963420 20397935 70 18343023281007868982 21130935 74 18412548708942727195 21197605 99 18342176712726292623 21267235 1 18343304730699936086 21623969 137 18343303656663018415 220451 1 18060419157642806677 23559900 14 18333449837749642556 239999 70 18334011675470064426 3004659 81 17458347441916962877 3383291 50 17967537913430450275 3663271 9 17988929972757288347 4073 2 18261113031792736387 4340502 62 17989204871358340358 465052 167 18341051830757743630 5104073 3 18201719496961872369 59682541 35 18411128157051621586 8988823 20 18131349726091767384 > 446.88 21.1 2.45 1.05 43.8 0.65 0.29 7.68 5.59 -3.62 -0.23 -0.18 -0.25 1.79 > 896.857 > 262.5 > 2 5 10 $$$$