67740709 -OEChem-05042412163D 74 77 0 1 0 0 0 0 0999 V2000 -0.4786 2.4644 2.0235 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 4.4822 -0.5036 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 -2.0504 -0.2224 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8083 -1.3451 -1.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3409 -0.9836 -1.9643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 -2.1767 -0.1498 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4238 -1.6577 0.5158 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2281 -0.3684 0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4192 -0.6511 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7959 -1.0256 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2783 -0.6705 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 -2.3043 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4186 -1.9406 1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1138 0.7226 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 -3.3686 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3104 -3.0802 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7178 1.1859 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 1.5039 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5296 -1.9115 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3473 2.4305 1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7685 2.7487 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3885 -3.0130 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3725 3.2120 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 -1.7328 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8837 -0.6131 -0.4654 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0672 0.6612 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3462 0.1133 1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 -0.5815 -0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 0.9669 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 1.5306 -1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6826 -0.3177 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 2.1416 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 2.7055 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 3.0111 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3715 -1.3365 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2515 0.9510 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6294 -1.0863 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5093 1.2012 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1982 0.1825 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 -0.2229 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5367 -1.1318 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6792 -0.5699 2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 0.1971 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5226 -2.4570 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 -3.1734 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0122 -2.7993 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 -1.7993 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3106 -2.1826 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 -4.2242 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8162 -3.6551 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -3.9884 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 -2.8001 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7172 0.5911 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6960 1.1912 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8194 2.7906 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7907 3.3567 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6417 -2.7989 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3137 -3.0899 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8496 -3.9627 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8634 4.1807 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 -2.6253 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 -1.5109 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9268 -0.9620 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 1.1136 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3773 0.1945 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8447 -0.5658 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2032 0.3246 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 1.3047 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 3.3719 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9370 -2.3286 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7229 1.7518 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1657 -1.8794 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9522 2.1892 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1775 0.3774 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 34 1 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 4 19 2 0 0 0 0 5 28 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 48 1 0 0 0 0 8 25 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 20 1 0 0 0 0 17 53 1 0 0 0 0 18 21 2 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 67 1 0 0 0 0 30 33 2 0 0 0 0 30 68 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 69 1 0 0 0 0 35 37 1 0 0 0 0 35 70 1 0 0 0 0 36 38 2 0 0 0 0 36 71 1 0 0 0 0 37 39 2 0 0 0 0 37 72 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 M END > 67740709 > 1.4 > 3 205 86 258 216 106 111 94 71 290 229 248 72 107 112 96 69 135 285 188 310 223 67 54 33 228 275 125 302 240 170 207 218 82 227 280 171 260 142 162 27 277 220 193 153 209 299 62 312 77 238 247 39 32 214 288 307 181 165 105 102 300 143 249 252 264 231 97 292 116 242 179 46 81 124 104 108 309 305 152 74 221 241 267 4 254 139 297 199 59 246 120 132 251 253 118 66 219 136 272 147 263 287 178 68 282 145 38 148 192 276 271 119 189 225 173 182 13 222 261 284 237 279 128 281 190 293 98 110 56 151 122 289 235 57 103 256 22 186 137 243 168 140 295 265 234 286 244 53 30 134 149 2 180 268 90 129 133 95 88 262 87 187 55 212 16 157 255 141 224 99 63 166 144 48 176 117 64 215 183 274 257 301 158 296 306 84 194 163 40 226 14 191 283 311 304 29 31 294 23 291 232 61 236 43 150 58 50 156 115 259 154 1 303 159 266 5 184 36 121 100 174 60 250 89 47 65 313 35 93 26 213 203 75 278 196 34 298 169 155 17 167 123 130 233 161 73 175 41 208 172 308 239 197 217 195 10 204 6 109 18 20 80 28 127 200 45 51 201 83 206 126 160 114 42 19 185 245 9 25 202 270 91 138 269 92 146 70 44 24 49 85 37 12 210 101 21 198 211 76 52 79 164 131 78 230 273 177 11 113 8 7 15 > 51 1 -0.18 12 0.27 13 0.27 14 -0.14 15 0.27 16 0.28 17 -0.15 18 -0.15 19 0.57 2 -0.18 20 -0.15 21 -0.15 22 0.06 23 -0.15 24 0.28 25 0.44 26 -0.14 27 0.3 28 0.54 29 -0.15 3 -0.56 30 -0.15 31 0.09 32 0.18 33 -0.15 34 0.18 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 48 0.37 5 -0.57 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.81 60 0.15 67 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.66 9 0.44 > 13.2 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 6 14 17 18 20 21 23 rings 6 26 29 30 32 33 34 rings 6 31 35 36 37 38 39 rings 6 6 9 10 11 12 13 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0409A42500000003 > 112.1427 > 45.672 > 11135926 11 18261105214883289542 11475781 23 18202290178368122838 12133447 93 18269850748078146612 12166972 35 18270965751478703651 12664476 115 18202281416666454883 12838862 33 18338226068731503849 13383665 225 18263947518247884540 13560911 43 18335421313706307699 13811026 1 18342455962766524886 14068700 675 18343584061934558984 14279260 333 16950845795529074288 14394314 77 18410013191309185560 15150948 74 18263084327909751829 15183329 4 17385438834447932792 15274700 242 17750221535537265864 15274700 256 18343298194250445712 15276724 80 18338513024740618606 15444296 121 18260552259318915419 15975801 100 17023732413329661565 16992727 255 18410294688082316984 24771293 8 18413393137824486702 3383291 50 18339364170888880755 4625314 4 18343867736968129316 6009941 240 17095244743899653970 6371009 1 18337098077818958543 > 773.79 24.72 4.47 1.45 29.49 1.77 0.04 -2.63 2.9 -6.84 -0.31 -0.26 0.47 -0.95 > 1624.924 > 435.9 > 2 5 10 $$$$