53427011 -OEChem-05042416043D 41 43 0 0 0 0 0 0 0999 V2000 4.1925 -1.4773 0.7094 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3110 0.0825 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4926 0.7052 -0.4734 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 -3.4018 -0.1339 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9125 0.2640 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 0.6234 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0744 -0.7589 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3674 1.4665 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6912 -0.5791 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9843 1.6462 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4331 -0.3340 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 0.7742 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0381 -0.4287 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8873 -1.1633 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1902 1.1362 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 0.8132 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8099 -0.4122 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7066 1.8405 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -0.8456 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -0.1793 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6208 0.6566 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0783 1.7693 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 0.0667 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3402 -2.2645 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4500 -1.7102 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9765 2.2919 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0797 -1.3945 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5762 2.5894 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6317 -1.3501 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5557 -2.0073 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9816 -1.1489 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9985 1.3752 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0812 2.0410 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2440 0.8428 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3501 1.8477 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2404 -1.2779 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2935 2.7146 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0901 -1.2184 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6893 0.6161 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7244 2.5911 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 1.1236 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 13 2 0 0 0 0 4 24 3 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 10 2 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 3 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 1 0 0 0 0 18 37 1 0 0 0 0 19 23 2 3 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 53427011 > 0.8 > 1 6 3 5 4 2 7 > 35 1 -0.08 10 -0.15 11 0.04 12 0.23 13 0.33 14 0.37 15 0.37 16 -0.18 17 -0.15 18 -0.15 19 0.11 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.49 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 40 0.15 41 0.15 5 0.1 6 0.03 7 -0.15 8 -0.15 9 -0.15 > 4 > 6 1 2 cation 1 3 acceptor 1 4 acceptor 5 1 3 11 12 13 rings 6 11 12 17 18 21 22 rings 6 5 6 7 8 9 10 rings > 24 > 0 > 0 > 0 > 2 > 0 > 1 > 1 > 032F3B4300000001 > 75.8883 > 30.518 > 10 15 18040437697944000129 10050765 1 18122626041991761261 10299344 5 18413670214664995841 10319688 140 14404361477016796284 10411042 1 17831296104957293738 10595046 47 18411981321797043369 10835480 77 18261949636304795189 10968037 39 18413107265260174789 11135926 11 18410282602128963527 11315181 36 18343585136615067865 11638347 137 16515399651861212856 11719270 70 18412258411538921794 11724838 91 18334575754667354478 12236239 1 18412825772143590100 13533116 47 16805876296061518762 13631057 29 18201152261100860399 14123256 10 18412262843765348881 14251764 18 18411136948364515605 14251764 46 18260266352542298161 14429380 56 18041553736637963444 1454969 45 18411416224381164087 14849402 71 18339082699969805784 14933364 13 18342739611055008416 15183329 4 17846503633729540472 15419008 47 15574707015091801309 15840311 113 18114185268363749428 16989713 51 17202752848117964279 18335252 98 18410579492381355755 18608769 82 18337676416767172571 20157964 124 18333732403890743458 20281389 69 18113616781184568308 21049683 271 18342175605167925849 21150785 3 17704074009995653533 21315763 28 18409448064023258968 221357 26 11239998940826734714 22224240 67 18259983781774258474 23559900 14 18339073900298591721 23569917 315 18342463608500532286 28498 318 9871756784022773233 34797466 226 16774081795272373608 397830 11 15575859367866171160 4073 2 18040722497204773579 4325135 7 18411418414529687317 5486654 2 18272652363323512818 5758199 1 18413389834472546106 59682541 35 18410012173781101667 67123 10 18407759249340034121 > 482.82 25.66 2.11 0.75 15.11 1.14 0.02 -8.28 0.67 -1.24 -0.09 -0.15 -0.03 -1.62 > 1029.298 > 269.7 > 2 5 10 $$$$