40798396 -OEChem-04262412413D 50 53 0 0 0 0 0 0 0999 V2000 -4.2145 1.6362 1.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 0.2315 -1.1870 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7361 -0.2049 -0.3904 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8094 -0.6004 -0.8784 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0106 1.7567 -0.4198 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8015 2.5813 0.8644 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 0.9235 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 0.0443 -2.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7161 0.0837 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 -0.7945 -1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 0.9443 -1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0295 -0.5012 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 0.6849 -0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7506 0.4247 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5967 -1.7356 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0388 0.1162 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8849 -2.0441 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 -0.8402 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1311 1.4812 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6498 0.1996 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6060 -1.1182 0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4204 -2.1371 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8223 -0.0630 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 2.7061 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -2.4065 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2877 -1.3685 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 -0.7099 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 1.9143 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 1.0313 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 -0.4657 -3.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 1.0402 -2.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 -0.8672 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 0.6090 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 -0.8423 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8932 -1.8168 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9187 2.0128 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 0.5740 -2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0606 -2.4884 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6061 0.8320 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3255 -3.0067 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6085 -1.3588 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8895 -2.9673 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4004 0.7234 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2386 2.4514 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3908 3.4913 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9385 3.5977 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5114 2.9169 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0241 2.4690 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 -3.4285 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1940 -1.5756 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 24 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 27 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 13 2 0 0 0 0 4 18 1 0 0 0 0 5 13 1 0 0 0 0 5 19 2 0 0 0 0 6 19 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M CHG 1 2 1 M END > 40798396 > 0.8 > 1 132 145 143 43 88 79 71 139 138 66 103 127 57 113 50 140 152 109 161 128 104 153 26 114 51 72 69 158 77 94 156 20 124 23 98 17 83 87 100 142 107 54 119 73 159 47 133 8 78 118 12 112 105 95 91 149 150 2 24 123 13 33 64 147 61 116 166 93 22 137 19 146 99 162 121 89 46 97 110 106 85 41 59 129 39 148 154 125 144 90 92 102 134 120 48 60 10 28 45 70 18 136 4 38 80 157 155 36 151 30 82 111 165 68 81 76 126 29 31 167 130 164 65 108 160 56 131 122 35 55 3 7 135 163 32 75 15 49 141 115 14 34 5 37 25 101 96 67 16 62 84 63 11 40 86 6 52 21 74 42 53 9 58 117 44 27 > 36 1 -0.36 10 0.37 11 0.65 12 0.1 13 0.48 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.31 19 0.41 2 -0.96 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 -0.15 26 -0.15 27 0.45 3 -0.84 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 49 0.15 5 -0.62 50 0.15 6 -0.9 7 0.5 8 0.5 9 0.37 > 5.2 > 11 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 6 donor 3 4 5 13 cation 3 5 6 19 cation 6 12 14 15 16 17 21 rings 6 18 20 22 23 25 26 rings 6 2 3 7 8 9 10 rings 6 4 5 13 18 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 026E88BC00000001 > 105.9418 > 56 > 10 15 17418093251634743395 10319926 262 18272099236134176333 11545043 162 17749380434563908076 12107183 9 18193000313850689113 12422481 6 18271526386054368990 12596602 18 18410292531982049313 12616971 3 17988635316014100356 12760667 363 16877662340227770751 13073987 5 18411702105773079649 13533116 47 18408044026566392434 13583140 156 18202273689614113829 13668630 136 16443068326704257363 13685833 64 17821728330121344346 13782708 43 17313098652947353586 13914758 101 18040713654995589421 14211702 104 17750808825181870531 14341114 328 17846497079973183606 14565420 104 18125152991087225648 14849402 71 18340763867014259712 15188451 53 18334574659672363407 15238133 3 16702017617418313450 15348495 7 18412544322957743489 15475509 84 18058729096824195080 17844677 252 18411143528043559673 1813 80 17167866369631651893 18222031 100 16153428363185698380 19377110 9 17988354978934814678 20028762 73 18407758136253642554 21033648 29 16128385839676615433 22061861 79 15285359539547868171 221357 26 9655308037961122282 23516275 100 11311471594959567530 23522609 53 17534092733825946044 23559900 14 11747221315930903383 23569943 247 17387120979806759363 2748736 6 13542451077887397298 2838139 119 13183021787397348318 312425 54 18334861614795371987 3633792 109 18260815005019603239 3663271 9 18342461482116109227 3886686 26 17407410130556305426 5104073 3 18342457027966238264 543368 44 11671779360884100763 5718773 13 17313372384889574266 5758199 1 18268988873223813712 7918774 8 16443072681173211091 86090 222 17822298929465080194 960060 61 11241968187716309518 > 504.29 18.48 2.39 1.51 1.66 0.3 0.58 -6.74 -9.16 -0.82 -0.46 0.21 0.13 -0.72 > 1092.574 > 275.2 > 2 5 10 $$$$