41271325 -OEChem-04192405103D 51 54 0 0 0 0 0 0 0999 V2000 0.8195 -3.0450 1.0136 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 -1.0655 -2.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 -3.5383 1.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 -0.1108 0.6673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 4.9760 0.5519 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2791 5.2391 -0.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 -1.0772 0.1566 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 -2.2781 -0.3134 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4956 -0.6161 -0.4365 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5882 -2.0733 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 0.3006 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 -2.1064 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 -2.0821 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2822 -1.7410 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -1.7395 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5700 -1.6294 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 -3.2795 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4608 -2.9985 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 -2.9995 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 -0.8248 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 1.1281 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 0.8469 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3495 0.4425 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6603 0.5156 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8169 2.5018 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8543 2.2206 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 3.0481 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8647 1.4211 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4864 1.5672 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2062 -0.5185 -1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6907 2.4727 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0015 2.5458 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 4.4972 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 -1.9764 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -2.9401 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 -1.1172 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3673 -1.0169 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8063 -4.2579 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2034 -3.7154 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9113 0.7196 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 0.2247 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9017 -1.3045 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5060 3.1207 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 2.6174 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 1.4379 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5102 1.6398 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2469 -0.3105 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1878 -1.5075 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6284 -0.5434 -2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3148 3.2352 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6446 3.3648 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 15 2 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 33 1 0 0 0 0 6 33 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 9 42 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 33 1 0 0 0 0 28 31 1 0 0 0 0 28 45 1 0 0 0 0 29 32 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 32 2 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M CHG 1 5 -1 M END > 41271325 > 1 > 1 9 41 116 79 124 6 78 14 2 86 25 75 127 54 76 56 84 107 123 96 32 87 104 100 105 19 57 33 21 66 99 38 88 23 102 27 37 52 60 117 111 129 77 69 106 29 35 42 55 112 26 7 98 85 65 43 110 120 45 108 18 94 71 22 125 44 12 128 20 122 58 5 91 40 109 121 103 89 67 51 47 80 28 118 24 64 53 74 34 36 39 101 30 72 59 115 63 15 68 16 10 3 46 130 81 119 62 92 70 61 114 113 17 13 93 48 50 83 82 49 95 126 90 31 8 73 97 11 4 > 46 1 -0.24 10 -0.2 11 -0.02 12 0.12 13 0.36 14 -0.11 15 0.62 16 -0.3 17 -0.15 18 -0.15 19 0.77 2 -0.57 20 0.57 21 -0.15 22 -0.15 23 0.12 24 -0.14 25 -0.15 26 -0.15 27 -0.18 28 -0.15 29 -0.15 3 -0.57 30 0.14 31 -0.15 32 -0.15 33 0.98 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.9 50 0.15 51 0.15 6 -0.9 7 0.33 8 -0.42 9 -0.55 > 7.4 > 11 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 5 6 33 anion 5 1 8 12 15 19 rings 5 7 10 16 17 18 rings 6 11 21 22 25 26 27 rings 6 23 24 28 29 31 32 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0275C01D00000001 > 99.7527 > 55.884 > 10675989 125 18410011048674230512 11101153 10 18341890793417740181 11456790 92 18115305558083175290 11479125 193 18266467683690674505 12107183 9 18340200796057818914 12925494 130 18264768938093228216 13878862 14 18263625355758588350 13944108 23 18410299112342016820 14849402 71 18409731724932361103 15001296 14 18334852840272430593 15183329 4 18060140916750375305 15326921 28 17332794454693583120 16067689 134 17982752787236270961 16087824 20 18339082563110276008 16112460 7 18411140207933801448 19053607 189 18196080265074497296 19302320 297 18269284456703608649 20715895 44 18272369737427793146 21315764 268 18335134259408849989 22122407 14 18411990156481604331 2838139 119 18273208682448913327 3103668 31 17761218713768657918 397830 11 18187659032993156923 3986486 107 18199209372704455756 4144715 1 18261685864687822251 44555599 121 18342737395410949071 4760202 170 18120358866854780365 50080093 196 17907316363769067697 5104073 3 18040433321494509154 53794403 172 18409732884558077037 57724786 102 18409444808332261510 58902169 19 18059000697301521887 5951187 136 18343030986353297790 6371009 1 18200593588401700601 > 638.68 18.9 6.22 1.19 31.58 6.93 0.11 10.04 0.33 -9.4 -0.77 0.72 -0.37 -2.05 > 1388.828 > 349.6 > 2 5 10 $$$$