53477712 -OEChem-10181909413D 79 82 0 1 0 0 0 0 0999 V2000 -0.1884 -3.0733 -0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 2.6867 -0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3848 1.3745 -2.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2507 1.6486 -0.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4586 -1.0165 0.5294 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1202 0.4197 0.5893 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6260 0.4556 0.8939 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3810 -0.3274 -0.2329 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9403 -0.3357 0.0011 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9585 -0.6730 0.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2407 -1.7236 -0.6510 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7714 -1.7317 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4076 1.1503 0.1131 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8239 1.1539 1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 1.8895 1.0544 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2019 0.5476 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 1.9028 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6743 -0.9676 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 -1.8243 1.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 -1.7725 0.5615 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9359 1.2926 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3028 -1.1543 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2007 -0.8234 -1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6507 0.6213 -0.9498 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3876 -1.2131 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9986 -2.7710 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9812 -0.3006 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3467 0.2434 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0107 1.2322 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1765 2.4982 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3322 0.5911 -2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 0.8855 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7942 -0.0453 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 0.2266 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 -0.3084 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 -1.2102 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -2.1778 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 -2.4175 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1239 1.6525 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 2.2349 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5506 0.9865 2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6993 2.3704 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6481 0.2824 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 1.3065 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0452 2.9419 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9503 1.4697 2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 -2.0357 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3137 -0.5017 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6369 -2.8524 1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 -1.3768 2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7733 -1.9046 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 -2.3381 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2953 0.8742 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1905 2.3602 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 -0.8176 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3674 -1.0985 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 -2.2167 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5998 -1.4492 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6186 -1.2125 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6550 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2595 -3.4483 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 -2.0645 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4036 -0.7012 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 3.5887 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3607 -3.6299 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0010 -3.1920 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 -2.3246 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0989 -0.8794 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 0.5273 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8692 0.9538 -2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2446 0.7377 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0328 -0.5958 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7319 3.2466 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2387 2.2985 -1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4277 0.3063 -2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9079 1.2770 -2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9546 -0.3009 -1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9424 2.9655 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6883 2.2620 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 61 1 0 0 0 0 2 15 1 0 0 0 0 2 64 1 0 0 0 0 3 24 1 0 0 0 0 3 70 1 0 0 0 0 4 29 1 0 0 0 0 4 79 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 35 1 0 0 0 0 11 12 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 17 1 0 0 0 0 13 21 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 28 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 29 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 78 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 M END > 53477712 > 1 > 4 35 15 3 1 20 32 28 25 24 6 5 19 21 16 9 10 37 22 29 33 7 8 34 17 27 26 2 11 18 38 30 13 14 36 23 12 31 > 12 1 -0.68 11 0.28 15 0.28 2 -0.68 24 0.28 29 0.28 3 -0.68 4 -0.68 61 0.4 64 0.4 70 0.4 79 0.4 > 7.2 > 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 3 29 30 31 hydrophobe 4 20 25 27 28 hydrophobe 5 5 6 10 14 16 rings 6 5 6 7 8 11 12 rings 6 7 8 9 13 15 17 rings 6 9 13 18 21 23 24 rings > 31 > 7 > 4 > 0 > 0 > 0 > 1 > 1 > 0330015000000004 > 115.8594 > 76.214 > 10 15 16153427230195384469 10554248 39 18188757358677488495 10693767 8 17489025938109620286 10763959 59 18335142028667571612 10835480 77 18130504257790934328 10906281 52 18271537394757486827 11456790 92 13479401813107981652 12011746 2 18271816739335102418 12236239 1 18187369865445156002 12838862 33 18130498713557392856 13690498 29 17987226923925801799 13782708 43 12391518580897883261 14117953 113 18200873972800168006 14251757 52 17385726910958559484 14849402 71 13551773858332925199 14931854 50 18200888318058689766 15052358 14 18343866632085224931 15131766 46 17461453700596343612 15142383 8 18259979375628163320 15183329 4 18272088275768169777 15188451 53 12391513083592912873 15347590 135 11097851895712676477 15510800 12 12103562048151924165 17349148 13 16772971314508932018 18335252 114 18272928306619710325 18608769 82 18411135884262691859 20715895 44 18342171168191642171 21033648 29 18335411426470195280 21279426 13 18130509729130401835 21424621 283 17603304834815164331 21521239 73 17489867137370943589 21637258 2 13398631641011214459 21792934 111 18272079475780853906 21859007 373 18338500993793684024 22122407 14 16950863482077772757 221357 26 18060423504092038640 2215653 11 17917715712200141642 22393880 68 18129933585686670351 23559900 14 17917149519583355232 23569914 152 17267229008053502239 23569943 247 11741635702695106404 23576562 1 18266459991435401973 2838139 119 18337378371737425253 3004659 81 18343301495850960610 335352 9 18273500074404727910 350125 39 18201169809687963552 3633792 109 17918276458777636728 4058900 60 18334301933222749435 5104073 3 12036313713066672516 59682541 35 8214135240410671310 59755656 215 18341612594514665109 6328613 192 18113904874610891221 > 614.49 19.24 2.69 1.56 19.3 0.35 -0.2 -10.36 -10.14 1.1 -0.18 -0.25 -0.13 1.21 > 1274.863 > 349.3 > 2 5 10 $$$$