445354 -OEChem-03282406003D 51 51 0 0 0 0 0 0 0999 V2000 8.2309 1.0896 1.4385 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5065 -0.7529 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8652 -0.0058 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7242 1.4800 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3782 0.0258 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7844 2.1131 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5265 1.3155 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 -2.1475 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1392 -0.9426 2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1389 -0.7068 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 2.1331 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.1585 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 -0.8224 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -2.2702 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4922 -0.1038 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8689 -0.5477 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 0.2624 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3345 -0.0870 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6815 -1.4939 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2495 0.8629 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 0.7566 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5908 -0.4394 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2944 -0.1331 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3496 1.6479 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7048 1.9667 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5152 3.1128 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3197 2.2521 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8695 -2.0780 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9195 -2.8411 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6470 -2.6130 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 -1.4288 2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2497 -1.5728 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 0.0123 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 -1.7305 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 2.7968 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 1.5315 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 2.7639 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 0.8581 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 -2.7136 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 -2.8781 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 -2.3789 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 0.9392 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 -1.5740 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7032 1.2896 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 -2.2157 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7554 -1.6833 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 -1.7140 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8939 1.8551 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1527 1.4805 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1286 -0.2276 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9099 0.4112 2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 51 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > 445354 > 0.8 > 1 21 9 2 20 26 15 19 18 16 13 14 7 3 4 29 12 6 11 10 25 24 22 8 28 5 30 23 17 27 > 24 1 -0.68 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.29 21 0.42 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 5 -0.14 51 0.4 6 0.14 7 -0.28 > 5.8 > 6 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 21 > 0 > 0 > 4 > 0 > 0 > 1 > 1 > 0006CBAA00000001 > 47.6952 > 30.446 > 10 15 18333731347460566496 11315181 36 17023188257646276295 12091667 2 18408886256298990854 12596602 18 17748823008465975992 12616971 3 16226343555040085879 13073987 5 18187079512807643010 13288520 33 8862940576693600807 13403585 85 18333732411816085269 13964095 4 11455895758300976746 14251764 18 17676206901465831332 14341114 176 18114750330195640711 14729087 3 18202561778903731344 14844126 61 17677063459578770771 14849402 71 17386580197029066716 14933364 13 18411421704965109972 15183329 4 13326856613035344236 15716309 27 14634870855600476864 17093844 174 18409165519815703345 17780758 139 17023190439901119753 17844677 252 18409175398182572284 17980427 23 17894922840662400911 18643901 69 10591753287019053105 18927931 339 18113627789623578271 19377110 9 17023176111769095880 19489759 90 17603867810142743785 20281389 69 18342455950662351336 21033648 29 18271513269657042976 21756936 100 18341604949504812878 23198884 109 14405185062464387101 23402539 116 18040436607597527743 23559900 14 17899718781560731639 2916195 48 18343017809372273986 328310 630 16486974059368672288 4073 2 18187091667444304370 5104073 3 18115308865044222394 5364581 5 18189902096010158656 59682541 35 18410582803568552025 9953998 17 18333452036725574809 > 426.3 20.86 2.07 1.11 37.99 0.01 0.36 6.34 6.39 -2.21 -0.45 -0.49 0.02 1.58 > 848.515 > 252.6 > 2 5 10 $$$$