60421209 -OEChem-04252404383D 57 58 0 1 0 0 0 0 0999 V2000 -1.2500 -0.4415 -2.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 3.1224 0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 2.4261 -1.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1045 -1.2961 0.3618 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 1.4898 1.2452 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 2.6235 0.6881 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9122 -0.4501 0.2298 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8405 0.5422 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6617 -1.3007 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 -1.2523 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2925 -0.4690 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2550 -2.1454 -0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 -2.1363 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 -2.0400 -1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 2.7081 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1374 -2.9239 1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 -2.8759 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 3.5124 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 1.2088 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 2.1434 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 -0.4535 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3969 -0.5476 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 0.4249 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 -0.4550 -3.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 1.1145 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3537 0.2365 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 -1.2834 2.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5453 -1.4816 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0275 0.1615 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7399 1.1554 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 0.0353 2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 1.2394 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3639 0.3548 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2008 -1.0746 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3587 -0.0810 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1722 -2.7419 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 -1.5648 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 -2.8790 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 -2.1927 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 -2.0542 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 -3.5741 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5227 -3.4878 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 4.1343 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 4.1438 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 2.4056 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 0.4576 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 0.2530 -3.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 -1.4371 -3.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 -0.1021 -3.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 1.7195 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 0.1757 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 -2.3496 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 -1.0526 2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 -1.0977 2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0928 -1.2310 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1942 -2.5170 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2600 -1.4282 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 24 1 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 22 28 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 60421209 > 1.2 > 11 96 41 74 210 129 247 139 220 56 263 85 233 179 154 55 26 183 30 254 63 256 67 195 19 203 37 223 108 22 110 199 13 216 90 191 116 205 217 196 164 107 94 38 232 257 197 221 264 153 230 95 28 32 242 130 92 178 101 124 235 39 14 73 138 167 193 252 202 192 93 157 52 54 200 184 91 100 260 80 204 65 61 25 198 229 77 70 155 201 136 251 47 71 75 106 208 168 82 114 211 225 109 49 142 186 53 170 185 123 127 121 18 231 214 81 182 88 255 58 44 236 148 259 97 151 177 66 248 159 188 45 50 132 209 228 60 181 152 20 118 87 241 119 144 253 15 146 133 134 176 59 145 262 245 78 189 79 36 244 2 265 69 131 76 57 46 86 62 122 166 226 174 64 172 99 105 246 239 206 31 17 35 173 238 10 33 27 175 250 72 89 29 163 190 222 212 261 3 147 117 240 194 150 6 1 140 227 48 234 68 23 8 34 112 111 149 141 135 169 143 180 4 12 187 42 215 207 51 21 258 161 171 125 126 219 103 43 7 160 24 237 113 162 104 165 128 16 249 98 158 9 40 224 83 137 243 213 102 115 156 120 5 84 218 > 37 1 -0.36 10 0.08 11 0.27 12 0.27 13 -0.15 14 -0.15 15 0.57 16 -0.15 17 -0.15 18 0.36 19 0.09 2 -0.57 20 0.54 21 -0.14 22 -0.14 23 -0.15 24 0.28 25 -0.15 26 -0.15 27 0.14 28 0.14 3 -0.57 32 0.37 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 45 0.37 46 0.15 5 -0.73 50 0.15 51 0.15 6 -0.73 7 0.41 8 0.3 9 -0.14 > 10 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 19 21 22 23 25 26 rings 6 9 10 13 14 16 17 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 10 > 0399F4590000000B > 85.7583 > 40.608 > 104564 63 18339919316890999450 11578080 2 17388532701724170895 12156800 1 17034792460495441578 12166972 35 17895761823895712191 12422481 6 17845394209928895643 12633257 1 18335427893306392459 12788726 201 18340502130789083480 13165053 137 14742710547610070334 14251751 93 18269840826376410720 14251764 3 16343706495630445040 16752209 62 18410855451712443744 17349148 13 18341899653249794415 19319366 153 17896325903578097394 19930381 70 17475792529653338451 20691752 17 18047786765081728099 20905425 154 18056491547183736085 21857420 4 15474458140592109599 24893992 56 18335702776689912995 3052486 1 18263943046036721028 345986 75 18115850963020969122 34934 24 17983301718210170308 35225 105 17842817963816889720 484985 159 17971456426178037222 59755656 215 18200036131764087759 > 543.68 8.55 3.82 1.98 2.3 2.11 -1.09 -2.88 1.71 -1.64 0.57 0.37 -0.4 -1.34 > 1134.848 > 309.6 > 2 5 10 $$$$