16202629 -OEChem-05082413123D 45 47 0 0 0 0 0 0 0999 V2000 -2.8447 -3.4557 -0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 -2.4127 0.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 2.9173 -0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0569 -1.3049 0.0703 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1987 1.5854 0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 -0.4806 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 -2.1049 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 -1.3119 -0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 0.8640 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 -3.5108 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 -2.7524 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3439 -1.1877 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5752 -0.3832 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2067 1.6916 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 1.0063 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.5394 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 2.4980 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0999 2.1416 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -1.0239 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6883 1.7608 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -0.2702 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9276 1.1206 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2867 3.0738 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5491 -2.1551 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 -1.6383 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9726 -0.7943 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 -0.7992 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 -4.0496 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -4.0867 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2789 -2.7721 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 -3.2781 -1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 2.4993 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 1.8290 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5502 0.5383 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9702 2.4802 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9237 3.5235 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 2.1973 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4678 1.1121 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 -2.1075 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6633 2.8470 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9590 -0.7683 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8410 1.7071 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9711 3.0158 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8437 2.8004 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9563 4.1121 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 32 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 16202629 > 0.8 > 1 17 11 4 5 7 2 16 9 12 3 6 8 10 13 14 15 > 25 1 -0.56 10 0.28 11 0.28 12 0.47 13 0.09 14 0.47 15 0.09 16 0.37 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.57 32 0.4 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 5 -0.87 6 0.11 7 0.37 8 0.37 9 0.11 > 6.2 > 10 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 6 1 4 7 8 10 11 rings 6 13 15 19 20 21 22 rings 6 6 9 12 13 14 15 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00F73B8500000001 > 68.1831 > 50.768 > 104564 63 18268996551575059106 10688039 33 17972889330642473955 10967382 1 18266463096939388224 1100329 8 18192989318845246090 11045515 52 17909545400440608299 12236239 1 17702375148867939621 12788726 201 18338784732682207851 12969540 114 18116424856609498405 13052359 8 18410576184512446873 13140716 1 18197228159291980529 138480 1 17041201238711250547 14178342 30 18339068389528418952 14790565 3 18194684761211589181 14866123 147 18409729547352878554 15131766 46 16228052269630659124 15196674 1 18411420648714540820 16728300 4 16595322937230767658 16752209 62 18340766069709320866 16945 1 17979361077500065504 17138139 8 17843368914085276149 17357779 13 18194109953026900558 19427546 20 18264779920673179788 19591789 44 17978230461107254196 200 152 18055353797462611022 20028762 73 17839732669601427503 20197701 30 18337670798543377257 20602899 9 15697993016162405477 21033648 29 18337378336487377664 21041028 32 18122915497128692099 21236236 1 18411982503013399756 21307412 95 17842581564833324142 23227448 37 18411140237945493676 2334 1 18338803420195156048 23558518 356 18043253654850605208 23559900 14 18122334946620759944 25147074 1 18261106379615816674 266924 87 17905606953546928932 283562 15 18193836170199525322 3060560 45 18120654626412461141 335352 9 18266179436051073654 34934 24 18335700495012336824 350125 39 18266467679163435265 3759504 43 18261114037183932681 38695281 34 18194681463246047645 5104073 3 18411412943701448736 53917941 68 18337378392526758317 6438718 38 18131635594772523223 7164475 11 18194967567537977716 7832392 63 18411138022180153704 9709674 26 18343308063288758638 > 445.76 8.88 4.4 0.94 2.37 2.14 -0.04 -6.24 1.26 -5.68 -0.07 -0.77 0.32 -0.14 > 949.274 > 246.4 > 2 5 10 $$$$