5487273 -OEChem-04262405083D 57 57 0 1 0 0 0 0 0999 V2000 -2.4970 -1.9802 1.5877 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2683 0.2613 -1.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 0.4431 -1.8577 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1387 3.6006 0.2398 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 0.3260 -0.4112 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 -0.8159 -0.2731 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4702 -3.7231 -0.5429 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7177 0.0249 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0442 0.4309 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7853 0.4911 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4882 0.2477 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6741 -2.2745 -0.5096 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3237 0.7360 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1546 -0.9499 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0698 -1.9556 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6664 -0.1351 0.3899 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5882 -1.6981 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 0.1191 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3551 -0.4731 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 0.0578 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 1.2000 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 0.2188 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0310 0.2604 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9427 0.1625 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2945 1.6292 1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2062 1.5314 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8822 2.2648 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9514 1.1810 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7395 1.4785 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8761 -0.2439 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5006 -0.7425 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 0.9980 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5816 -1.8807 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4847 0.0038 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2678 1.7291 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1981 0.7196 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1069 -1.0488 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3659 -1.1143 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1053 -1.7510 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8389 -2.4443 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1919 -2.3740 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3145 -0.7690 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4397 -0.3791 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 0.8857 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 -0.8713 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 -0.6151 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 1.0615 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 1.7278 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5171 1.8513 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1882 -4.1558 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 -3.9320 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 -0.1423 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5818 -0.2205 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1974 -0.3979 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 2.1949 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6635 2.0148 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5453 3.8727 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 20 2 0 0 0 0 3 22 2 0 0 0 0 4 27 1 0 0 0 0 4 57 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 43 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 46 1 0 0 0 0 7 12 1 0 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 8 52 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 M END > 5487273 > 1.2 > 1 31 26 30 4 43 28 7 59 19 53 15 5 57 21 10 56 47 48 51 24 37 41 11 16 50 25 14 35 6 40 32 46 27 3 23 12 52 45 18 54 39 29 34 9 42 33 22 17 20 38 49 44 36 13 55 2 58 8 > 32 1 -0.57 11 0.27 12 0.33 15 0.14 16 0.36 17 0.57 18 0.33 19 -0.14 2 -0.57 20 0.57 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 3 -0.57 4 -0.53 43 0.36 46 0.37 5 -0.9 50 0.36 51 0.36 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.45 6 -0.73 7 -0.99 8 -0.49 > 13 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 1 7 cation 1 7 donor 1 8 donor 3 9 13 14 hydrophobe 6 19 23 24 25 26 27 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 12 > 0053BAA900000001 > 46.8651 > 60.901 > 100830 39 18412262831012731641 10299344 5 18186800301637412986 11135926 11 16443057310139867954 11315181 36 18341896319927385234 12104220 1 18410288086839338053 13885169 127 18411981364899644978 13914758 101 18408324385073171696 14251764 18 18260267443785926696 15021287 119 17167866382796147997 15183329 4 16588296228979250674 15301273 46 18060143133559765436 15461852 350 17346593105739452404 15510794 2 18131636669817256670 17093844 174 18412826906183956315 18335252 98 8502376650423498008 18608769 82 11025801998240584288 195137 175 18113905983292728420 21150785 3 10592044661710231788 22899556 56 17677637319118168337 23522609 53 17605298296551740740 23559900 14 18202282528160709563 437795 83 15554174674936134696 444769 64 17167861971627227738 445580 167 12103558698040048210 5283173 99 18343021108065828945 58260988 114 16226906587268241059 7226269 152 18341334418574030553 > 512.25 29.2 2.56 1.26 80.56 0.64 0.08 -8.86 -3.68 -7.76 -0.15 -0.25 -0.05 -0.94 > 1026.194 > 300.9 > 2 5 10 $$$$