56589052 -OEChem-05042413183D 68 73 0 1 0 0 0 0 0999 V2000 -8.0951 0.7351 1.1401 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5656 4.6541 2.2854 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1064 -3.6493 0.4782 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 -1.6535 -2.8212 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 1.2573 -2.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 -2.4729 0.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5062 -0.0873 -0.5502 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 -0.2974 -0.2364 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7289 -1.5724 -0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5066 -0.7205 -1.3857 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0945 -0.3420 -0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7184 -2.2499 -1.4629 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0190 -1.2449 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 -2.8811 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 -2.7658 1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5389 -1.8710 1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 -2.9716 1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1336 -2.6283 -1.9011 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7927 -1.2715 1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0038 -0.2852 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1693 -3.9992 -2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5239 -0.5039 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 0.8663 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 0.5152 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7754 -1.4682 2.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1102 0.3027 1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9271 -0.6733 2.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3760 1.4743 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3334 1.5226 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0478 2.6398 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6276 0.8852 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9728 1.1975 -1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 2.8208 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5507 1.4615 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 3.2162 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1486 2.1707 -2.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 3.7940 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2225 2.6270 1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6850 3.4690 -2.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9712 -2.1421 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 -0.3072 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 0.3893 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 0.1796 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 -2.6459 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 -1.9129 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2562 -3.6433 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 -3.9248 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 -3.0157 3.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8297 -2.6218 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7983 0.3064 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 -4.0282 -3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1883 -4.2358 -2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 -4.7860 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -0.5915 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0217 0.2382 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 -1.4183 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 -2.2257 3.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 -1.7050 -3.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0190 0.9011 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 -0.8209 3.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0706 3.0960 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8792 -0.0243 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3399 0.1901 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 3.0909 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6462 1.9177 -3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6845 4.8049 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9425 3.0765 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8217 4.2268 -3.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 14 2 0 0 0 0 4 18 1 0 0 0 0 4 58 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 50 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 44 1 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 35 1 0 0 0 0 30 61 1 0 0 0 0 31 34 2 0 0 0 0 31 62 1 0 0 0 0 32 36 1 0 0 0 0 32 63 1 0 0 0 0 33 37 2 0 0 0 0 33 64 1 0 0 0 0 34 38 1 0 0 0 0 35 38 2 0 0 0 0 36 39 2 0 0 0 0 36 65 1 0 0 0 0 37 39 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > 56589052 > 1 > 1 4 21 15 17 18 10 5 16 14 8 19 7 2 13 6 9 20 11 3 12 > 47 1 -0.18 10 0.3 12 0.06 13 -0.33 14 0.57 15 0.3 16 -0.18 17 0.18 18 0.28 2 -0.18 20 -0.15 22 0.3 23 0.54 25 -0.15 26 -0.15 27 -0.15 28 0.09 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.18 35 0.18 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 5 -0.57 50 0.27 57 0.15 58 0.4 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.66 8 0.03 9 0.48 > 6 > 12 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 8 cation 1 8 donor 5 8 13 16 19 20 rings 6 19 20 24 25 26 27 rings 6 28 30 31 34 35 38 rings 6 29 32 33 36 37 39 rings 6 6 9 10 11 12 14 rings 6 6 9 13 15 16 17 rings > 39 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 035F7AFC00000001 > 121.6108 > 61.104 > 10721379 63 16629686107456991446 10794284 68 18196668504407234711 10842051 180 18410290312317406597 12342043 65 15286192858130423226 12788726 201 18270387430049086655 12975358 362 17624996932512759281 13782708 43 14490757793216967571 14664723 55 18117302391886114596 14747281 78 15841561734517362071 14849402 71 18119817910848788698 15001296 14 18129373963895606208 15357212 105 18116173184758513956 15392192 29 18261386695363724122 15513586 35 18115590507477574221 15684389 69 18409454722071614835 15684973 49 18200586029101751502 15968369 153 17915169333522788673 16112460 7 18335144189299995512 1768 23 18409171004309845420 18393751 57 18260275118829207435 21458453 9 17168727291726586745 21987483 16 17313110786994694443 22122407 14 18334868224702931920 23569914 152 14259125804644958916 249057 25 18263904683753200030 3178227 256 17531242817578015970 3552219 110 18263075691025860487 3610482 184 18339366365231215916 38570 142 18335718130248281300 397830 11 14056720158315276558 4258327 124 18410299150837862525 42767 46 18339936939100610796 44280116 191 17125945096769553864 4756261 7 17823716324796894059 5104073 3 17604700196949712114 5223283 242 15913338970148926088 6058803 2 18264466508209516058 6523845 18 17095533842528080814 6700243 42 17343790558375438894 7808743 9 17988346084564180643 > 773.79 19.09 5.39 2.84 2.47 1.5 0.53 19.67 -3.37 2.83 0.42 -1.84 -0.31 -9.01 > 1699.054 > 418.4 > 2 5 10 $$$$