9576788 -OEChem-05082417333D 48 52 0 1 0 0 0 0 0999 V2000 2.2554 -0.4414 1.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 2.5871 -0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 -3.1184 0.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 0.6116 -0.0739 N 0 0 2 0 0 0 0 0 0 0 0 0 3.1744 2.5133 0.6943 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 3.1757 -0.2652 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 0.4403 0.5673 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3659 1.2853 -0.6120 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6540 0.5578 -1.1432 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5204 0.7916 1.1504 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9310 0.3551 1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 -0.9179 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 1.5279 -1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3471 -0.8987 -1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 -0.0960 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 -1.6012 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 1.4877 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 1.6677 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6362 -1.3817 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0153 0.2236 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 -2.8735 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 -2.6364 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 -3.3928 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0575 0.5274 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8557 -0.3943 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 1.1442 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 1.3209 2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 1.3371 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 -0.3364 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 2.5105 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 0.8086 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -0.8199 -2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2386 -1.5323 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3015 -1.1820 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0141 0.0965 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 2.1832 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 0.4989 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 2.5091 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0583 -0.8368 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2801 0.7934 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 -3.4621 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7407 -4.3843 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 1.5643 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6065 -2.4468 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5073 2.5455 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4138 3.8973 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5958 -0.1084 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7858 -1.4416 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 38 1 0 0 0 0 3 22 1 0 0 0 0 3 44 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 18 2 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 10 18 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 22 2 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 9576788 > 0.6 > 1 3 2 4 > 32 1 -0.36 10 0.34 12 -0.14 14 0.14 15 0.27 16 -0.14 17 0.06 18 0.33 19 0.08 2 -0.68 20 0.41 21 -0.15 22 0.08 23 -0.15 24 -0.29 25 -0.3 3 -0.53 38 0.4 4 -0.81 41 0.15 42 0.15 43 0.15 44 0.45 45 0.36 46 0.36 47 0.15 48 0.15 5 -0.5 6 -0.67 7 0.14 8 0.28 9 0.27 > 3.4 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 donor 1 4 cation 1 5 acceptor 5 1 7 10 12 19 rings 6 12 16 19 21 22 23 rings 6 4 7 8 9 11 15 rings 6 7 8 10 13 17 18 rings 6 7 8 9 12 14 16 rings > 25 > 4 > 0 > 1 > 0 > 0 > 1 > 3 > 0092215400000001 > 103.2886 > 63.079 > 10493431 412 18196368353999837961 10863032 1 18410292562041564563 10948715 1 18198626720739157236 11578080 2 16447336570355214109 12422481 6 18117531038384528832 12423570 1 12616094767089456245 12592029 89 18409452500639891328 12644460 14 18340776970199226787 13083527 12 18340768118271603531 13140716 1 18338226176279681794 133893 2 17972914438282742848 14181834 199 18339084795696678607 14790565 3 18121783004500168045 14863182 85 18261686964166982757 14955137 171 18201440212550604354 16945 1 18125697059477514446 17492 54 18119281448211727622 17980427 23 16953100004982416621 1813 80 17984146959110158062 18785283 64 18409166606173598562 19591789 44 18267580402379522110 20600515 1 17396705285326777214 20739085 24 18408891711324337709 21421861 104 17986694592424078329 23419403 2 17896585207263713574 23559900 14 17676777474437687023 23566358 27 18411414016414831822 3729539 64 18194992715536470854 394222 165 18059870462480138203 404807 14 14972981509144886084 404807 78 17832704952851092435 427121 178 18130511941196814809 4340502 62 18270411606435027219 458136 41 18342175596070705193 59755656 520 18198908195863626340 6669772 16 18271257118187038558 7364860 26 18410855430343095504 81228 2 16967748360386393290 8272917 22 18341900662693170361 84936 31 18411136922272802726 > 481.94 6.78 3.5 1.54 10.63 1.49 -0.14 -1.54 2.27 -4.91 -0.57 0.07 0.03 -0.36 > 1080.413 > 252.6 > 2 5 10 $$$$