69186023 -OEChem-05092423323D 58 61 0 1 0 0 0 0 0999 V2000 -3.0226 2.2669 0.5617 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4161 0.0357 0.0783 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 0.6497 0.3397 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.3179 2.9599 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6455 -1.8175 -1.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 -0.7800 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 1.4316 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 -0.0400 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9012 -0.7331 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 1.5189 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 1.1280 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 -1.4071 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 1.0826 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4506 0.1702 1.5803 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9366 0.5013 1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 -1.8906 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 0.9078 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 -2.1769 -0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 2.2866 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5350 -0.0230 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 -3.1439 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 1.9372 -1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 -3.4302 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 3.3159 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5544 -3.9137 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 3.1411 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5399 0.7498 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0953 -1.2886 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0969 0.2404 -2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6319 -1.0371 -2.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5987 -0.4202 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 -1.8308 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 2.0497 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0091 1.8810 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 0.0969 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4886 -1.3279 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 -1.1984 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 1.1959 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 2.5572 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 -0.8646 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1396 1.5766 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4949 0.0443 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7734 -1.3005 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 -0.0022 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -1.8245 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 2.4365 1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0391 0.0055 3.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5556 -0.2888 3.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7689 -3.5201 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6109 1.8034 -2.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 -4.0282 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 4.2524 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 -4.8891 -0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8337 3.9428 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1228 1.7522 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1194 -1.9401 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1136 0.8255 -3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0786 -1.4802 -3.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 28 1 0 0 0 0 5 30 2 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 13 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 14 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 18 23 2 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 19 46 1 0 0 0 0 20 27 1 0 0 0 0 20 28 2 0 0 0 0 21 25 2 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 69186023 > 1 > 1 167 139 247 213 263 81 235 270 68 186 220 9 185 89 111 86 150 151 182 214 82 26 166 226 57 267 30 98 142 128 76 221 227 201 145 193 241 75 96 181 228 203 245 251 198 17 202 99 249 254 47 215 223 242 154 51 250 170 84 152 177 62 229 46 158 195 256 36 105 126 136 70 171 114 174 262 265 211 194 208 231 197 144 175 236 244 162 217 234 108 233 212 224 109 101 4 237 179 160 61 190 83 131 106 118 149 148 159 67 59 261 176 210 16 20 32 97 257 207 132 130 225 122 103 187 37 153 92 85 28 35 115 72 117 238 69 204 53 268 134 121 192 169 22 161 74 63 258 77 120 232 34 255 79 113 43 93 133 54 199 143 73 14 80 31 55 157 191 44 184 50 19 129 269 18 124 259 49 78 172 127 48 156 146 42 8 91 266 196 178 90 56 165 38 219 240 58 112 155 102 173 248 71 200 253 5 188 183 12 271 11 104 60 123 222 100 41 246 239 135 64 39 45 243 116 230 15 163 189 110 205 218 264 141 137 206 95 180 94 7 140 125 52 216 87 24 138 107 21 29 209 25 10 260 2 40 27 6 65 119 88 13 252 147 33 23 66 164 3 168 > 46 1 -0.57 10 0.3 11 0.57 12 -0.14 13 -0.14 14 0.33 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.66 30 0.16 4 -0.99 43 0.15 44 0.15 45 0.15 46 0.15 47 0.36 48 0.36 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.27 7 0.27 8 0.56 9 0.3 > 8.2 > 9 1 1 acceptor 1 2 cation 1 4 cation 1 4 donor 1 5 acceptor 6 12 16 18 21 23 25 rings 6 13 17 19 22 24 26 rings 6 2 3 6 7 9 10 rings 6 5 20 27 28 29 30 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 041FB1E700000001 > 89.317 > 45.672 > 10462674 125 9003060251089532349 11204353 107 17838049665207399391 11475781 23 16660912336385142165 12616971 3 18270972232779441451 12730499 353 18265070157493671152 13533116 47 18411698785551940776 1361 4 18337953510808928907 13782708 43 17968659311219594131 14415360 78 17908133636185621788 15064986 266 18334580132209615765 15183329 4 18130786789550795015 15250474 111 18131066026543913927 16991971 28 18268720416345972078 17857418 61 18131345268211333987 19304671 126 17824514441421536621 19315092 285 18201998798468638952 19377110 9 17418083321696748371 19958102 18 18040710356139485031 20028762 73 18201713994866893903 20775438 99 18408885165847504394 21585481 104 18262219038518515813 21859007 373 16733249171637011070 220451 1 17988653995238496105 23081809 10 18201720644066098281 23522609 53 17987262013407599065 23559900 14 17313399893679740354 23569914 152 17396390855578136087 3103668 31 17618791692263765574 32027 91 17968378931475687178 34797466 226 17095535019148075021 397830 11 11959721699280404589 4015057 19 18335424564891257353 44317340 157 18336268959820044509 44880568 143 17603855699179177325 504579 68 18131073718983263349 5470011 282 18336535115255131087 9962374 69 18410007715568878498 > 591.59 18.04 3.95 1.82 24.24 1.67 0.03 2.76 -6.84 -9.93 -0.74 2.33 -0.07 -1.99 > 1272.342 > 322 > 2 5 10 $$$$