70688044 -OEChem-04262408463D 42 44 0 0 0 0 0 0 0999 V2000 -1.3102 2.6304 -0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 -2.6136 0.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 1.4019 -0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 0.6505 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 -0.6733 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 2.7848 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6842 3.1916 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5605 0.7209 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 -0.6456 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 1.4264 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 -1.4075 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 2.3449 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 -1.4254 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7658 1.4348 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7686 -1.3034 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9432 2.7297 0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 -2.0091 -1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 -1.5597 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9657 0.7778 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9671 -0.5899 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 -2.7272 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1443 -2.2776 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 -2.8614 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 3.4312 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 2.9859 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 4.2501 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 3.0948 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 0.8934 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4077 1.2790 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0514 2.4765 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7919 2.5024 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7954 -2.3697 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4014 2.5716 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4859 2.1212 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 3.7820 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 -1.9138 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -1.1101 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8991 1.3333 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9014 -1.1009 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -3.1817 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 -2.3816 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 -3.4202 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 70688044 > 0.8 > 1 11 2 6 7 10 8 4 5 9 3 > 30 1 -0.57 10 0.47 11 0.47 13 0.03 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 28 0.4 3 -0.87 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.11 40 0.15 41 0.15 42 0.15 5 -0.01 6 0.37 8 0.09 9 0.09 > 5 > 8 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 6 13 17 18 21 22 23 rings 6 4 5 8 9 10 11 rings 6 8 9 14 15 19 20 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04369D2C00000001 > 69.0802 > 40.617 > 1100329 8 17836654023995625097 11680986 33 18334305287760408195 12236239 1 13397758581629819150 12422481 6 18265306513928771072 12553582 1 18118690916025575899 12592029 89 18264210377628389552 12741549 16 17271707396476429626 12788726 201 17757565049119379562 12839892 36 18122053462573807160 13140716 1 18336553720657428113 13540713 4 18261111859973273245 138480 1 18337956688287486924 14022349 108 18410855473224294384 14178342 30 18047758384017093775 14739800 52 17561367292183945625 14787075 74 18041288660421349234 14790565 3 17114394637168032820 14955137 171 17762653618949486273 15006816 218 18338236076079039652 15420108 30 18200869711727925350 15536298 74 18410578383604150637 17804303 29 18262806138455804455 20028762 73 17622731237808983119 20510252 161 17761775066087965454 20642791 105 17247512574187034300 20691752 17 17385444310816052161 20905425 154 18410300168708338076 21452121 103 18410573994100341849 21859007 373 17460295691355759757 22182313 1 18040987424199902957 2297311 6 18051420565582434086 2334 1 18335427902333741461 23352939 185 18129112134610107058 23366157 5 18113907082055061860 23402539 116 18195240014752193967 23419403 2 18041821935970612310 23557571 272 17909272382111981686 23559900 14 18269556052759685430 23728640 28 17618218855611295352 2748010 2 18333456443614916309 3298306 158 18339364179399174436 3411729 13 18409165536911488328 350125 39 18336553694608562461 352729 6 17613730631560610461 3886686 26 15954681380516957146 4093350 32 17346331383422934781 43471831 8 18120374516850079284 5104073 3 18337123310973070617 5385378 56 18342186599656040360 58807428 26 18193830672957949592 59755656 215 18408604794428975308 6138700 20 18410582799532326652 7364860 26 18412830196054902500 81228 2 17623019992738870754 9709674 26 18335988648858566443 9981440 41 18050286161159609241 > 456.61 8.81 4.3 0.99 4.71 1.14 0.04 1.64 -2.04 -6.1 0.2 -0.73 -0.35 1.15 > 994.077 > 247.9 > 2 5 10 $$$$