51693672 -OEChem-04232423213D 48 50 0 1 0 0 0 0 0999 V2000 0.1374 -2.4909 0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 -1.1677 -1.8327 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 -0.2756 0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 3.6540 1.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8259 -4.5657 -0.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5916 0.8448 -1.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 -1.1983 0.6073 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2983 -0.4925 -0.6679 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2474 -1.2939 0.7633 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9516 1.0166 -0.8287 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5504 -0.0955 0.2452 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1746 1.6546 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 1.1929 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 -2.6613 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1702 1.9016 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 2.8442 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 -3.3949 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1872 2.9146 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 1.7914 1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1894 1.6845 -2.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1947 -3.2788 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 0.2482 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 -0.0575 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3459 0.2805 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5129 1.0417 -1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6468 -0.0970 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 -0.7162 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3854 -0.6366 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -1.4681 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3715 1.1656 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -0.0941 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 3.6912 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1576 2.5689 2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6611 2.2307 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 1.0187 2.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -0.7807 -2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 1.6331 -3.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9184 2.5014 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7417 0.7553 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0426 -2.7091 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 -4.3579 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 -0.6055 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3939 0.6798 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 0.9265 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6596 2.1061 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2414 0.7999 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4972 -0.6175 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2262 -0.7591 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 8 1 0 0 0 0 2 36 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 21 2 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 37 1 0 0 0 0 20 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 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 51693672 > 0.8 > 1 15 10 18 16 11 7 2 8 17 14 9 3 12 13 6 4 5 > 31 1 -0.43 10 0.28 11 0.42 12 -0.12 13 -0.28 14 -0.12 15 -0.28 16 0.54 17 0.71 18 -0.14 19 0.14 2 -0.68 20 0.14 21 -0.3 22 0.71 23 -0.14 24 -0.28 25 0.14 26 0.14 3 -0.43 32 0.15 36 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.57 7 0.14 8 0.28 9 0.28 > 3.6 > 9 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 24 25 26 hydrophobe 5 1 7 9 14 17 rings 5 10 12 15 16 18 rings 7 7 8 9 10 11 12 13 rings > 26 > 5 > 0 > 0 > 0 > 0 > 1 > 18 > 0314C86800000001 > 66.3088 > 45.752 > 10764073 3 15042521267997966739 107951 10 18269562649755268295 11135609 187 18265040345957514013 11315181 36 18335140904488257912 121448 382 18271524200000735752 12293681 160 18057028134602164417 12293681 25 17621851589878157519 12714826 92 18268157620256310490 12788726 201 18339068363405407819 13140716 1 18267873963457176401 133893 2 17544749037371153777 13540713 5 17481693166816452945 13583140 156 17989483040164904482 14251757 5 18337109063569724794 14713325 29 18260837007118883851 14790565 3 18196096542594613793 15439362 3 17905043651790648604 15463212 79 18040710368686302880 15475509 35 12676602249651214909 15775530 1 17913756482466671712 16114785 44 15481847691954029626 16752209 62 18336535110079130146 19319366 153 17767693754503150041 20511986 3 17968361408884247032 20600515 1 17696789852767599027 20642791 105 18261106404552261490 20775438 99 16686779708733739943 21033650 10 17559131878140245320 21049683 271 17471308712650036236 22907989 373 18338526347148552052 23366157 5 17543065684858012859 23419403 2 17559106799250529145 23557571 272 18341056306413930342 23559900 14 18343017767076709544 2748010 2 18053644039938491969 2838139 119 16878494631717660605 352729 6 18337384933899197779 3759504 43 18335983077789942437 394222 165 16692192089070318121 4409770 3 18409165536800835307 474 4 17976252435546833793 484989 97 18189889989425188279 559249 180 18187641376456325858 59755656 520 18336558101196976736 7237137 82 18262528116548501492 9981440 41 18337953368230307858 > 499.85 9.34 4.54 1.51 20.87 3.48 0.2 -3.27 3.25 -6.3 -1.05 -0.51 -0.9 0.31 > 1071.9 > 276.2 > 2 5 10 $$$$