69688823 -OEChem-04242420513D 74 78 0 0 0 0 0 0 0999 V2000 -9.8606 2.8963 -0.3408 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 2.5050 1.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0835 0.8310 -0.4278 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6331 -0.2615 0.0216 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 -1.7429 1.2003 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2956 -0.3423 -1.5139 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7854 0.0116 0.8196 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 -0.3389 1.2578 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 -2.3317 -0.0969 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7978 -2.9157 -1.4012 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6457 -0.2530 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 -1.4842 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5945 0.9266 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1597 -0.6984 1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 -1.0791 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 0.4655 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 0.2524 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1675 1.3479 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4276 -0.3864 -1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9693 -0.1871 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6317 -3.1378 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -1.4591 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0657 1.8046 -1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 0.0702 -2.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 1.1657 -2.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 -0.0607 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1649 0.0822 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 -2.0233 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 -0.8982 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 1.0752 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1796 -0.5973 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7584 1.3108 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9408 -1.0765 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1595 1.3814 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8196 0.5444 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1278 1.3807 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3104 -1.0064 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9037 0.2222 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 3.7055 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1580 0.3015 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 -2.0252 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 -2.2212 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7187 1.6002 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 1.5362 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 -1.0506 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6784 0.1481 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3044 -1.9973 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -0.5246 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5768 1.3529 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9402 -0.1713 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1179 1.8684 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 -1.2306 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 -3.2381 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 -3.7283 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5183 -3.5833 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7033 2.6579 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3865 -0.4250 -3.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 1.5212 -3.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2613 -0.3279 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6006 -0.3593 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 1.7422 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7218 -1.2369 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1490 2.2116 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4875 -2.0383 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 -2.5312 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2514 -3.7299 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9145 -1.9086 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9720 0.2616 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9832 3.5930 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 3.9730 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1274 4.5093 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0990 0.6217 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1248 -0.7926 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1176 0.6826 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 34 1 0 0 0 0 2 39 1 0 0 0 0 3 35 1 0 0 0 0 3 40 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 20 1 0 0 0 0 6 59 1 0 0 0 0 6 60 1 0 0 0 0 7 20 2 0 0 0 0 7 27 1 0 0 0 0 8 22 2 0 0 0 0 8 26 1 0 0 0 0 9 22 1 0 0 0 0 9 28 2 0 0 0 0 10 28 1 0 0 0 0 10 65 1 0 0 0 0 10 66 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 23 1 0 0 0 0 18 51 1 0 0 0 0 19 24 2 0 0 0 0 19 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 23 25 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 29 31 2 0 0 0 0 30 34 1 0 0 0 0 30 61 1 0 0 0 0 31 35 1 0 0 0 0 31 62 1 0 0 0 0 32 36 1 0 0 0 0 32 63 1 0 0 0 0 33 37 2 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 M END > 69688823 > 1 > 1 9 213 62 262 40 124 123 101 273 266 27 181 205 131 88 147 228 189 154 226 260 129 99 219 125 118 100 33 256 190 233 238 90 180 206 106 246 37 161 259 185 162 198 214 65 151 239 270 196 116 178 130 176 229 145 254 235 67 14 242 158 267 177 70 225 241 126 144 120 248 75 218 117 203 172 199 89 223 236 264 102 184 255 5 141 252 114 275 271 59 244 149 272 265 111 43 56 95 127 73 61 258 81 64 250 220 85 122 187 24 115 97 86 150 222 221 94 93 63 211 146 202 119 46 160 224 156 232 128 21 167 113 53 107 152 268 121 38 175 155 31 84 230 55 71 204 215 253 29 245 171 11 186 41 66 166 157 208 261 209 170 240 80 216 168 227 104 243 98 60 108 182 237 48 159 138 263 133 193 165 76 103 25 251 32 142 191 109 28 44 164 52 110 47 200 197 74 249 174 274 173 212 58 45 12 83 183 217 79 153 134 188 72 179 92 26 136 257 139 210 269 35 234 8 2 91 20 140 78 207 57 7 192 194 87 19 6 148 51 143 3 49 30 50 10 77 34 195 36 4 96 18 105 17 231 22 39 15 163 201 42 137 16 169 82 54 13 68 23 132 69 135 112 247 > 52 1 -0.18 10 -0.9 11 0.14 14 0.37 15 0.37 16 0.37 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 0.55 21 0.37 22 0.72 23 -0.15 24 -0.15 25 -0.15 26 0.31 27 0.18 28 0.41 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.08 36 0.18 37 -0.15 38 -0.15 39 0.28 4 -0.79 40 0.28 5 -0.84 51 0.15 52 0.15 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.85 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 65 0.4 66 0.4 67 0.15 68 0.15 7 -0.63 8 -0.62 9 -0.62 > 9.2 > 11 1 10 donor 1 2 acceptor 1 3 acceptor 1 6 donor 4 4 6 7 20 cation 4 5 8 9 22 cation 6 17 18 19 23 24 25 rings 6 26 29 30 31 34 35 rings 6 27 32 33 36 37 38 rings 6 4 11 12 13 15 16 rings 6 8 9 22 26 28 29 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 04275DF700000001 > 183.3367 > 55.858 > 10165383 225 18408604778214119194 11181472 205 17915464892367085121 11456790 92 14706926229198744781 12013929 94 18271525408100284587 12035758 1 16950833799911613356 12539765 74 18201442501498966302 13165053 371 18260828159681868037 13165053 68 18125437768519123359 13560911 43 15502096345684160261 13811026 1 18260833709084959001 14040222 383 16081665456446080851 14170010 4 17967817141331577423 15183329 4 15697998527333666803 15439362 3 17983287415705890257 15461852 350 16988552521439877429 15840311 113 18411702084155610556 15849732 13 18260831505286733607 16728433 110 18410857682050749025 18365409 1 18337953518871583511 19315958 150 18343023293808647542 20771845 171 16630256848559832204 22149856 69 16805881771833713933 24771293 8 18187920750640010988 3178227 256 15936411139294300513 34797466 226 17988647384988415342 3633792 109 18411984650270357329 4093350 32 18342176648290739814 4112364 45 18335985388387824909 57527293 21 17606104312443626208 6081469 158 18334295336806564566 9962374 69 15647057122995315547 > 778.45 30.02 2.69 1.72 53.96 0.5 1.13 14.91 -5.19 -2.52 -0.37 -1.63 0.16 1.47 > 1686.656 > 427.2 > 2 5 10 $$$$