57157494 -OEChem-05072410503D 45 46 0 0 0 0 0 0 0999 V2000 9.1680 0.5241 0.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 -1.6993 -0.4926 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6173 0.5705 -0.1924 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 -0.6455 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9609 0.0964 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4897 -0.1514 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9463 -0.4282 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1636 1.3228 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -0.8181 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8713 -2.0111 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0294 0.5586 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 -0.8095 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 -0.2335 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 -0.0817 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1346 0.2735 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3518 2.0245 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7774 -0.5208 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7252 1.7537 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7244 -0.6483 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3373 1.4999 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 -2.1936 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1160 1.7419 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1152 -0.6601 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8110 0.5350 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 0.8456 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8043 -1.3804 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4091 1.7459 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8784 -2.7800 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8126 -2.0891 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 -2.2457 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 -1.8150 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 0.7728 -0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 0.9187 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 1.4936 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9017 -0.1344 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5103 2.9789 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 2.7011 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 -1.6126 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2626 2.0462 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 -2.9490 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 -2.2518 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4087 -2.4785 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6525 2.6760 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6462 -1.6064 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4823 -0.3934 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 45 1 0 0 0 0 2 17 2 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 3 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 0 0 0 0 8 16 2 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 3 0 0 0 9 21 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 13 2 3 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 20 2 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 M END > 57157494 > 0.8 > 1 10 6 3 2 13 7 4 12 14 8 11 5 9 > 39 1 -0.53 10 0.14 11 0.12 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 0.62 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 0.08 25 0.15 26 0.15 27 0.15 3 -0.55 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.17 43 0.15 44 0.15 45 0.45 5 0.03 6 -0.15 7 -0.15 8 -0.15 9 -0.14 > 6 > 7 1 1 donor 1 10 hydrophobe 1 2 acceptor 1 21 hydrophobe 1 3 donor 6 11 18 19 22 23 24 rings 6 5 7 8 15 16 20 rings > 24 > 0 > 0 > 0 > 3 > 0 > 1 > 4 > 0368277600000001 > 73.8333 > 35.521 > 10 15 17748826302584338481 10835480 77 18411702076030022731 11315181 36 17988926670169933179 11719270 70 17917992750560792126 12082328 90 18131349709718922743 125118 31 18335987540683352436 12616971 3 15719400568149456711 13553643 46 17967247602936287620 13668630 136 8430323437183335056 13673619 4 10807934855966096067 13685833 64 8935002568197836599 13968360 50 16702026348791791966 14118638 360 14692581978911573055 14123256 10 14045742625332828605 14178184 131 11531067182766748417 14251764 18 18410573976561536045 14251764 46 18409729565038564950 14729087 3 18408603656689571709 15183329 4 17846781801660359777 15461852 350 17847058917946806951 155225 1 18411136906206490685 15716309 27 10737287948531491585 16989713 51 17201911747334660103 17093844 174 18113902680673679435 1818759 1 12107784086839713256 18335252 114 17846779611796873888 19301679 30 13551733103830734090 20554085 129 17917417732055230778 21150785 3 14979956973592465701 21267235 1 9943805590937551399 21403212 168 18335416872937223450 21792934 111 18201993345052760888 22224240 67 17967250901359620755 23576562 1 17202751743752335109 246663 6 9583518728548520917 249057 3 15410606017005831868 3178227 256 13551193290417808224 395649 100 18338510954830561583 4073 2 18187370964455884123 4093350 32 17168418277598682394 4325135 7 18060136543946075821 437795 83 18339069382088604925 5385378 56 17458340802103745818 54039377 194 8646766703811098265 5758199 1 18186519899606168843 5937810 71 17561090155773193217 59567204 34 18341332202751246401 6009941 240 17967819370403916843 636775 72 18410293593309235913 636775 8 14333118716285631893 67123 10 18342174480022916535 99344 41 18411699893965519110 9953998 17 17748545957205106131 999808 66 10375867494445726141 > 477.19 31.41 1.87 0.79 6.91 0 0 15.08 -0.68 -0.87 0.38 -0.86 -0.05 0.31 > 1004.921 > 267.9 > 2 5 10 $$$$