54684114 -OEChem-03292407183D 44 46 0 0 0 0 0 0 0999 V2000 0.0036 -2.2510 0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7118 2.4664 0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4891 0.9685 1.9948 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 1.0926 0.3103 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 -0.1152 -0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3651 -1.2421 -2.2553 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -0.2301 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 2.2273 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 -1.3244 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 1.3374 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 0.1537 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8194 2.5247 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 -1.0955 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4116 -0.4651 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 -2.6272 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 0.3878 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6119 2.8835 -2.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9017 -1.7620 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0410 -2.8438 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 -0.0704 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0631 -0.6219 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0885 0.5372 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4560 -0.5657 -1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4815 0.5935 0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1652 0.0419 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3385 2.0512 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 3.1206 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 3.3708 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 1.6909 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1412 0.3339 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 -3.5082 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 3.1821 -3.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0549 3.7194 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 2.0334 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 -1.9240 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -3.8553 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 -0.5615 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 -2.8703 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6377 0.9872 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0017 -0.9914 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0351 1.0663 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2498 0.0857 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8863 -1.6344 -3.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3586 -1.3104 -2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 38 1 0 0 0 0 2 10 2 0 0 0 0 3 16 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 5 37 1 0 0 0 0 6 21 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 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 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 54684114 > 0.8 > 1 23 31 25 27 30 2 12 5 28 18 11 20 22 8 29 32 7 24 16 3 10 21 6 17 9 4 15 26 14 19 13 > 35 1 -0.53 10 0.62 11 0.03 13 0.05 14 -0.15 15 -0.15 16 0.62 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 37 0.37 38 0.45 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.4 44 0.4 5 -0.55 6 -0.9 7 0.12 8 0.3 9 0.03 > 5 > 10 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 cation 1 6 donor 6 20 21 22 23 24 25 rings 6 4 7 9 10 11 13 rings 6 7 9 14 15 18 19 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 034269D200000001 > 92.5582 > 50.773 > 10693767 8 18202011989089081110 11578080 2 17459773581750152086 11796584 16 16702302399187519957 12107183 9 17769382613110870081 12236239 1 17989205923925910835 12403259 415 17167864166793307145 12616971 3 18272939301999511387 12788726 201 17489321771377856881 13167823 11 18131066035249496451 13726171 33 16628285574134197113 13782708 43 17603312557304078499 13836976 161 18412265047331569742 15081414 286 18041002877054825813 15183329 4 17561088016757802213 15537594 2 17988083417417921079 17357779 13 17968095270491932444 17492 54 18115329821044136734 17818456 19 17843973533141801969 17844677 252 18260551087431088565 1813 80 18196944274912651782 200 152 18201999893833148299 20511986 3 17988910167982578249 20554085 129 17915731184645564920 20612939 158 18409730664365615321 20645477 70 18261115188018793136 21033648 29 17240755177754939175 21033650 10 16485877764112036867 21267235 1 18201163161126302091 21709351 56 18336265622424525877 221357 26 18335976476847260213 22149856 69 18339095894899929227 23557571 272 15051461457177912480 23559900 14 18410011057021364266 25147074 1 18129679507699654048 3004659 81 18201717327702739479 341906 21 14490464284010905631 34797466 226 16515699835541534007 46194498 28 18040714774858499349 463206 1 18271522086787103327 474 4 18260830448645546928 5281201 14 18114177506313106637 633830 44 18040994038438735577 7164475 11 18341052904542168104 7471813 234 18342738469010426240 960060 61 18412829100727582708 9981440 41 17264666488767958641 > 481.94 12.49 2.95 1.46 14.77 0.56 0.53 -1.77 3.06 -5.65 0.82 1.08 0.56 -1.6 > 1046.644 > 261 > 2 5 10 $$$$