21679806 -OEChem-04252404133D 36 38 0 1 0 0 0 0 0999 V2000 -2.2127 1.4615 0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 -1.9334 -0.9188 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 -0.7097 2.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9779 -1.0016 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9838 -2.1053 0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9636 0.2480 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3463 -0.9342 0.6037 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8697 -1.1515 0.2697 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1437 0.1585 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 1.3627 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 -0.0285 -1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 0.5520 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 0.2133 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 2.5769 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 1.4140 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 2.6033 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0296 -3.3048 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 1.3921 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3671 -1.0499 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0692 0.2368 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9528 -1.8217 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 -1.6804 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 0.8031 -2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 -0.1156 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6405 -0.9443 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8321 1.3796 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0334 -0.3204 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3511 0.8760 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 3.5113 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 -1.5148 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 3.5581 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -3.8642 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 -3.4919 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 -3.6855 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 2.3281 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1532 0.2156 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 20 36 1 0 0 0 0 M END > 21679806 > 0.6 > 1 2 > 23 1 -0.36 10 0.08 13 0.08 14 -0.15 15 0.03 16 -0.15 17 0.28 18 -0.18 19 0.71 2 -0.56 20 -0.14 29 0.15 3 -0.68 30 0.4 31 0.15 35 0.15 36 0.15 4 -0.23 5 -0.57 6 0.28 7 0.28 8 0.42 9 -0.14 > 1.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 3 6 11 12 hydrophobe 6 1 6 7 8 9 10 rings 6 4 13 15 18 19 20 rings 6 9 10 13 14 15 16 rings > 20 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 014ACEBE00000001 > 74.9302 > 45.727 > 10062212 137 18131343120790580575 10616163 171 18268151044708970062 10922523 26 18114177592112251508 10967382 1 18410573989789303332 11132069 177 18340198713251530736 11578080 2 17487868229791248761 11680986 33 18335140946398830841 12236239 1 17847058883613461317 12507560 14 18343302539486055473 12553582 1 18411983585413619780 12592029 89 18342462491644777227 12788726 201 17845670165393278328 13140716 1 18051691341484153168 13296908 3 18260552246644763194 13464514 151 17610599948495086445 14115302 16 17531259347841611692 14178342 30 18053085513653660128 14790565 3 18339935813460359520 15196674 1 18409448055248727545 15309172 13 18341903986771127547 15442244 35 18412261769880931196 16752209 62 18266168440465258116 16945 1 18267866257927507980 18186145 218 17530962466933345784 19591789 44 18338797810277082886 19930381 70 18338795594269565767 200 152 18202277004906794973 20028762 73 18131068281855776175 20645477 70 18410011022698464326 20739085 24 18193301627197119297 20905425 154 17619912760057632254 21267235 1 18337400361484722962 21501502 16 18050286165317542908 23184049 59 18412832373613767097 2334 1 18338798910026184900 23402539 116 18272358737868367940 23463225 33 18409732846203837404 23493267 7 17530956952264279841 23559900 14 18335415743397559464 25 1 18044076987602450685 2748010 2 18337954472179437716 335352 9 18120936109625795748 34934 24 18337949090901712488 5104073 3 18409167727075700216 69090 78 18411695504386889143 6992083 37 18341621459221409281 7364860 26 18340204214999466576 74978 22 18269271442329955828 7832392 63 18340204219151365854 8809292 202 18113343006835922960 90525 40 18342178821622897054 9709674 26 18334579070165933058 > 382.24 6.75 2.86 1 1.92 0.85 -0.06 0.6 -0.27 0.65 0.45 -0.98 0.23 -0.21 > 832.828 > 207.7 > 2 5 10 $$$$