9949641 -OEChem-04242423343D 45 47 0 0 0 0 0 0 0999 V2000 -0.2493 -2.1355 0.8838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0963 2.9143 -0.7194 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0403 1.2174 0.0153 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9802 1.7838 0.6214 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 1.2686 -0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -0.4901 0.2585 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9164 -1.2393 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 0.0578 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2194 -1.9041 -1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8315 -2.2823 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4435 -1.2084 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 0.4462 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 -0.3947 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1957 2.2262 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 -0.0060 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 -0.9799 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 0.7845 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8953 1.7584 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2656 1.1734 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4134 0.3325 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8704 -0.4673 -1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1121 0.2853 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9890 -1.2865 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2307 -0.5342 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6691 -1.3200 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 -1.2445 -2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 -2.1029 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 -2.8586 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8047 -2.5752 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3728 -3.2031 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2721 -1.8696 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0466 -0.8310 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6160 -0.5540 -1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8184 -2.2054 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0194 1.3258 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 -1.4209 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 3.2520 0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 1.9183 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 -1.1401 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4878 2.1870 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 -0.4550 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 0.8910 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3305 -1.8985 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7604 -0.5604 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5401 -1.9581 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 18 2 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 35 1 0 0 0 0 4 12 1 0 0 0 0 4 14 2 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 38 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 9949641 > 0.6 > 1 5 6 2 7 4 8 3 > 33 1 -0.57 12 0.18 13 -0.1 14 0.04 15 0.12 16 0.62 17 0.12 18 0.62 19 -0.18 2 -0.57 20 0.03 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 0.03 35 0.27 36 0.15 37 0.15 38 0.37 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.54 6 -0.54 7 0.18 8 -0.33 > 3 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 1 6 donor 3 3 4 14 cation 4 7 9 10 11 hydrophobe 5 3 4 8 12 14 rings 6 20 21 22 23 24 25 rings 6 5 6 15 16 17 18 rings > 25 > 0 > 0 > 2 > 0 > 0 > 1 > 10 > 0097D1C900000001 > 70.4546 > 50.751 > 10299344 5 17846782931685190023 10670039 82 17313385574369643148 11578080 2 16843302744042338506 117890 112 7853571318303341806 12166972 35 18335143098082857772 12236239 1 18131353033881126145 12422481 6 17632298943401800311 12616971 3 17560793338228639301 12730499 353 18340769338485628792 13533116 47 18273216426042911112 13782708 43 18335700503333492834 13862211 1 18334571330756360443 1420 363 18186803591123269955 14251764 18 18342174479901473746 14347332 77 18337384920834570762 14856354 85 16773517763445597421 14955137 171 18335147535443061257 15142383 8 15267063601394371994 15183329 4 18201718457458649015 15348495 7 13542168524515082199 15799311 1 17845948410696721247 17844677 252 18411703162356198153 17980427 23 12540694778690856015 18222031 100 17168144541778589333 18335252 98 18188496885784315330 19489759 90 15213008359205463757 20028762 73 18272929414426562343 20645477 70 18272370854751812086 21150785 3 17022910059698282598 21267235 1 18409735053521420561 21421861 104 12175626123369068836 21682296 61 18410016511729939523 220451 1 17560804367904822981 221357 26 18410856538798222144 22393880 68 18189323598533205573 22950370 63 18060418032256139561 2303208 19 18113903762514846827 23081809 10 17346314929840956493 23522609 53 18127160573768714168 23536379 177 17489591168853575179 23559900 14 18336827584952200520 23569914 152 17257056318231972663 23569943 247 18267305339763332259 24771750 20 17320154425316954789 2747138 104 18041007280144825305 3004659 81 18341894082956396398 34797466 226 14996295690558834699 46194498 28 18341616993341853172 465052 167 18130790040751204822 5104073 3 18342452595649874352 53794403 172 17969793071349417372 59755656 215 18186520990422685275 7495541 125 17060050488742446177 9996256 80 18342739619929604291 > 482.83 17.22 2.36 1.09 8.14 0.6 0.14 -7.59 1.16 -2.14 0.17 0.46 -0.38 0.5 > 1047.902 > 264.3 > 2 5 10 $$$$