60218336 -OEChem-03282404533D 60 63 0 0 0 0 0 0 0999 V2000 4.5345 0.1615 -1.9212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3858 0.8865 0.5821 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 1.9352 0.2805 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 0.6398 -1.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1760 -1.8595 -0.3929 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -1.9175 0.9279 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 1.6649 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 0.1169 1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 2.6423 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 1.0428 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -0.0042 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 2.5165 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 0.7441 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 1.8784 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7265 3.7523 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0085 -0.1684 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8455 2.4761 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 4.3501 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 3.7119 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4827 -0.3259 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6166 -0.8556 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -0.1266 -1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7789 -1.4238 -2.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5593 -1.1753 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6871 -1.6814 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 -2.3055 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -2.7316 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9724 -3.9078 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9303 -4.2720 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -2.3041 1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1543 -3.4603 1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8795 2.2517 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 1.0000 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 -0.5982 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 -0.4604 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 3.4209 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 3.1348 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 0.4262 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 1.6431 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3955 -0.4991 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5417 -0.8124 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8787 1.5814 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9540 1.1917 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 4.2618 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7183 2.0506 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 0.2762 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 5.3115 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 4.1781 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0307 0.1934 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2712 -0.7571 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 -1.1747 -2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 -1.9518 -2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9667 -1.3329 -2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1957 -2.2398 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 -3.1978 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 -1.8023 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7921 -4.5333 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5016 -5.1862 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5364 -1.6366 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8960 -3.7242 2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 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 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 4 22 1 0 0 0 0 4 46 1 0 0 0 0 5 24 2 0 0 0 0 5 25 1 0 0 0 0 6 27 1 0 0 0 0 6 30 2 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 24 1 0 0 0 0 20 49 1 0 0 0 0 21 25 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 60218336 > 1 > 2 179 233 139 250 234 239 218 18 42 83 238 160 64 124 191 19 44 253 183 225 130 154 136 185 95 248 186 91 174 241 131 204 127 132 144 165 79 70 224 194 98 242 232 45 85 213 96 209 212 17 201 197 221 251 150 216 175 158 145 170 101 206 126 235 231 151 122 190 103 187 27 116 86 148 195 34 76 180 173 58 141 113 49 123 164 181 115 7 30 252 41 37 227 247 63 244 134 111 110 178 59 107 163 140 90 93 36 77 114 171 226 117 153 35 53 142 155 161 112 129 102 50 152 168 215 189 193 69 146 65 23 196 162 72 20 87 125 214 135 80 176 43 81 167 57 5 245 200 199 75 54 25 74 108 10 120 143 47 51 60 33 88 188 208 249 61 133 217 84 119 16 82 31 219 48 118 32 246 121 67 24 166 92 46 211 109 28 202 137 78 207 236 220 38 1 14 55 97 237 66 71 203 147 100 182 192 22 106 156 56 157 169 99 62 52 3 29 15 94 105 254 223 172 13 159 210 128 8 230 177 73 40 240 229 198 21 205 138 89 9 11 222 104 6 68 12 243 149 26 39 184 4 228 > 44 1 -0.57 10 0.37 11 0.27 12 0.1 13 0.14 14 0.12 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 0.57 23 0.06 24 0.16 25 0.16 26 0.14 27 0.17 28 -0.15 29 -0.15 3 -0.84 30 0.16 31 -0.15 4 -0.55 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 7 0.27 8 0.27 9 0.37 > 10.2 > 10 1 1 acceptor 1 2 cation 1 3 cation 1 4 donor 1 5 acceptor 1 6 acceptor 6 12 14 15 17 18 19 rings 6 2 3 7 8 9 10 rings 6 5 16 20 21 24 25 rings 6 6 27 28 29 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0396DBE000000002 > 96.7931 > 50.75 > 10319688 140 18410571803492778906 10554248 39 8646496163958325891 10816530 145 10918025145935872320 11135609 149 18336808828445222421 11621639 148 18340757184234726754 11621639 336 17549534558252070302 11963148 33 18195521726390066079 12107183 9 17984154669130570025 12166972 35 17750803147034508030 13008946 335 17841141466684236984 13533116 47 18410012161044139545 13782708 43 18114462276025676695 14068700 675 17825952520952239882 14118638 360 18271812358674884105 14150023 79 18268430316531429840 14347332 77 18342177740066910225 14400156 147 16337264294017148358 14675020 138 18058157518001732536 14910700 183 18126553755610110528 15183329 4 17916870240010159197 15328684 2 16701201749968950259 15484559 13 17983590872905424740 16991971 28 18270409291580173606 16993427 108 17825934941350840154 17134984 74 18340208600139801503 19026451 147 18337957788295155962 19315092 285 18271810094472466097 19427546 62 17838900687060339040 19841028 212 18271242837970256135 20775438 99 18262794198173182131 21049683 118 17270580693664299904 21703447 108 18272653462804252712 22956985 138 18336821976020499536 23569914 152 17760899889967305885 25222932 49 18340494383079019030 32027 91 18335700525478255571 397830 11 10735872907574849453 4073 2 18124601044633501849 50009960 94 18262221227907642907 57527295 17 18264226733106893712 59025328 239 16445050583203421686 5951187 136 13623830365796874566 59682541 52 18334573556044973391 613672 6 17910100322788502022 6669772 16 18336824324681671803 > 607.19 18.77 5.82 1.67 48.88 0.6 0.36 -17.05 0.17 -13.14 -1.65 -1.25 -0.86 -1.12 > 1292.01 > 333.6 > 2 5 10 $$$$