68216870 -OEChem-05092417033D 47 47 0 1 0 0 0 0 0999 V2000 0.3137 0.2801 1.5557 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0395 0.5702 0.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5976 -0.3401 -0.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8071 -0.5152 -0.1775 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1129 -2.0495 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 0.4178 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 1.8319 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 -2.3972 1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -2.4057 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 -2.9529 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -0.1461 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 2.6769 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2274 2.5401 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 1.7715 -1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 -0.1085 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8767 -0.3589 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4495 0.3700 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2404 -0.1308 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8133 0.5983 1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7086 0.3479 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -0.3477 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8764 -0.0555 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 0.5336 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 -2.2092 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0346 -1.8212 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 -3.4583 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3280 -1.9989 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 -2.0458 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6146 -3.4924 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 -2.8652 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 -4.0092 -0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 -2.7126 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 2.7115 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9408 3.7108 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 2.2937 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 3.5529 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0518 2.6251 1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1637 1.9894 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 1.1133 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 2.7648 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 1.4056 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 -0.6825 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5249 -0.7322 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 0.5866 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9332 -0.3278 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1668 0.9709 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1849 0.8994 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 1 0 0 0 0 2 47 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 M END > 68216870 > 0.8 > 1 3 4 8 6 10 2 9 7 5 > 17 1 -0.57 11 0.57 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 3 -0.55 4 0.06 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.45 > 6 > 7 1 1 acceptor 1 2 donor 1 3 donor 4 4 5 6 7 hydrophobe 4 5 8 9 10 hydrophobe 4 7 12 13 14 hydrophobe 6 15 16 17 18 19 20 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 0410E82600000001 > 67.0205 > 35.587 > 12236239 1 17846214449265070247 12553582 1 18122902036506345438 12644460 14 18411142415567707395 12730499 353 18335431204794392171 13009979 54 17487628420228492034 13134695 92 18042676209656788382 13533116 47 18408891711687951323 13631057 29 17982723379737139551 13760787 19 18059572525162885399 13836976 161 18413389821835850006 13955234 65 18410012117635699722 15342168 16 18261679280481273837 15502722 9 18409731772282580878 16752209 62 16486981648586102137 17134986 127 18264777747525080004 17818456 19 17342665461622355009 17844677 252 18335425604700629609 1813 80 17983867679030670646 18186145 218 17967254161318640395 19784866 34 18270114755043179128 20369508 70 17968934171925667634 20388580 30 18058174925477562086 20612939 158 18412829062109605470 20645476 183 18059852930571348879 20645477 70 18409448059717755163 21524375 3 18191018117987312990 2255824 54 18411980222117162526 23532345 1 18408887347431557385 23557571 272 17313683645047179211 23559900 14 18340484474320909147 23598291 2 17986407606408403009 25 1 18337678628210651164 3060560 45 18411703227128633716 312423 11 18271255910879338721 394222 165 18338227258706328002 42630746 31 18410853261468974618 4340502 62 18336549408204548115 474 4 18336826510466850728 5104073 3 18334582317925970657 5281201 14 18261671472293961677 59755656 215 18411706470087320644 6049 1 17604426284861562381 633830 44 18199474435767504980 7364860 26 18411982438520221166 7471813 234 18269836411371556968 7495541 125 17895483530930728610 7615 1 18059572438999743329 81228 2 17256234948601446786 81539 233 18259984911661607728 8272917 22 18413392012210823775 9841814 1 18116144476954923778 > 394.87 9.73 3.01 1.33 12.74 0.82 -0.04 -3.73 -0.61 -5.41 -0.08 0 0.05 -0.63 > 796.478 > 233.2 > 2 5 10 $$$$