12227271 -OEChem-03282405003D 49 49 0 0 0 0 0 0 0999 V2000 4.2666 -2.5353 0.3404 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8310 -0.9395 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2116 -0.2310 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1136 1.1613 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 0.0108 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1977 2.0293 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9178 1.3506 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0282 -2.1685 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 -1.4401 1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 -0.6226 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 2.3431 -0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 -0.0897 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 -0.6658 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 -1.9874 -1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 -0.0914 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 1.1605 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6940 1.6230 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9527 0.9748 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 1.8585 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1784 -0.3516 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2261 -1.3890 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9208 -0.8291 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6413 -0.1479 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7397 1.1135 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1086 1.6185 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9567 2.9327 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 2.3568 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9167 -2.7395 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1623 -1.8665 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1841 -2.8650 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2485 -2.0590 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 -2.0534 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2653 -0.6105 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -1.5466 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4459 3.1319 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 1.9100 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 2.8241 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 0.8144 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 -2.3530 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 -1.8952 -2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 -2.7610 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0435 -0.5172 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 1.7536 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 2.5802 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3525 2.5870 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7511 2.4050 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9728 1.2936 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 -0.7568 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5393 -1.0979 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 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 M END > 12227271 > 0.8 > 1 4 5 12 9 11 8 7 10 6 2 3 > 24 1 -0.57 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 -0.14 21 0.5 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.06 5 -0.14 6 0.14 7 -0.28 > 5.8 > 5 1 1 acceptor 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 > 00BA92C700000001 > 72.1137 > 25.373 > 11370993 144 18335984164437656791 11405975 8 18411419471059948211 11595378 159 17385996231040626444 12107183 9 17905603307398574866 12507560 40 18335137566201286780 12516196 113 12757145796858317220 12596602 18 17095520725323048784 12892183 10 18260827107625142982 13167823 11 18408880733166402522 13583140 156 18114726149783245038 13785724 45 17911524190996091014 14251764 18 18408598180864771232 14341114 176 18334017172564051104 14341114 328 18259981587119823456 15196674 1 18411697673382530788 17349148 13 15647061451388563051 17844677 252 18411142411647221228 17980427 23 18187932819498184749 1813 80 16370729205812316766 18222031 100 14490473071735720902 18927931 339 18335425694446569751 19784866 170 18412548712599137557 20871999 31 9799691502177858789 21033648 29 18059845212489147048 21065198 48 18411695500028845734 21065198 57 18410009892768390628 21065199 12 18334857208063837418 21859007 373 17606675813139208637 23402539 116 18334570287306030895 23559900 14 18260546705889018292 314173 85 16298103181210563047 4073 2 18041284348068352338 4214541 1 18410571768959038345 5104073 3 18410573963687223394 542803 24 17917712417902248784 5924683 9 18341326786501729695 59755656 215 18059305292297611678 90127 26 18411709772521655422 > 426.3 14.2 2.56 1.08 8.52 0.1 -0.09 -2.54 -3.24 0.08 0.25 -0.51 0.3 0.01 > 857.911 > 249.5 > 2 5 10 $$$$