124072 -OEChem-09032121073D 51 52 0 0 0 0 0 0 0999 V2000 1.4577 -3.2765 1.0871 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 -1.8890 1.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2388 1.5507 0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 1.8252 1.6921 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9098 0.2105 -1.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4282 3.1390 -0.5966 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -1.8623 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 -0.7865 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 -2.1955 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6676 0.6722 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -2.3404 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 -2.5557 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 -1.6723 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 -1.5511 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3078 1.3287 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 -0.2835 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 1.2762 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 -2.2235 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 1.9881 -1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9085 0.3121 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 1.8832 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 -1.6282 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 2.5947 -1.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7471 -0.3603 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 2.5424 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 2.1694 1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9675 1.1324 2.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 -0.7832 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1227 -2.1712 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6516 -1.2080 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 -0.8459 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 -3.2835 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 -1.8860 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3577 1.2408 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0812 0.7340 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 -1.7181 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 -3.3051 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 0.1903 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8842 0.7555 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 -3.2107 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 2.0336 -2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0413 -2.1630 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2842 3.1043 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3587 -0.3990 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 3.5417 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7464 3.1467 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 2.3557 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 1.6027 2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 1.1828 3.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 1.6207 3.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 0.0706 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 24 1 0 0 0 0 5 44 1 0 0 0 0 6 25 1 0 0 0 0 6 45 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 124072 > 1.2 > 1 254 101 126 259 264 27 32 83 7 304 16 10 118 247 21 249 26 12 305 64 59 108 177 133 19 106 48 54 15 128 212 171 139 246 123 155 104 269 225 117 214 306 45 52 23 268 137 122 236 250 115 167 182 43 293 194 178 201 140 132 47 221 71 53 90 169 6 25 121 77 81 216 92 62 113 265 251 232 188 291 41 9 238 153 33 162 198 279 29 280 255 197 8 290 131 282 148 120 248 286 192 58 262 65 35 227 5 95 75 51 91 300 72 200 253 127 266 204 2 233 147 158 208 13 207 160 281 11 302 274 209 292 67 85 150 273 190 107 240 170 277 102 50 138 34 82 135 206 24 244 218 166 136 270 195 263 44 111 217 142 299 307 125 103 222 235 181 193 256 46 191 276 272 284 4 187 49 17 283 301 213 143 252 152 40 129 163 297 245 98 294 30 68 288 78 109 22 119 57 145 184 151 271 189 156 180 159 84 224 203 261 202 230 80 303 134 110 229 285 223 267 258 257 37 18 149 172 296 63 175 97 215 141 242 86 219 146 260 185 105 73 239 56 220 70 196 228 205 130 211 60 287 226 42 231 3 186 168 173 14 31 99 176 243 164 174 165 79 289 55 87 88 114 112 275 116 241 237 36 199 154 61 93 183 298 69 94 210 76 96 124 179 161 89 20 278 38 234 66 100 157 74 295 28 39 144 > 35 1 -0.57 10 0.14 11 0.12 12 0.45 13 0.45 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.28 27 0.28 3 -0.36 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 45 0.45 5 -0.53 6 -0.53 7 0.06 8 0.06 9 0.14 > 10 > 9 1 1 acceptor 1 11 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 14 16 18 20 22 24 rings 6 15 17 19 21 23 25 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 34 > 0001E4A800000001 > 76.4555 > 45.674 > 10074138 170 15230435253070543323 10708813 3 18339654355594166757 10764073 3 17840554267418659328 11513181 2 17701549393711946047 12156800 1 16521552389938601850 12422481 6 18264749014346584768 14068700 675 18201160949929924264 14117953 113 16754380410612173901 14931854 50 18342462534061291549 15210252 30 18113339738972576364 15297060 5 17273143388263111803 15322687 12 18334013929705545631 17093844 170 18337386153875611900 17492 54 18187660097996969630 17921350 177 17170081924506307588 18336668 15 18340764836731882578 21860390 5 18412550911770593662 23559900 14 18269827765702714273 238 59 17981611768743190158 3014063 31 18408882906419438852 338550 245 18263938643632549549 463206 1 18412272735038186561 474 4 18260829332139023671 508706 21 17968362503742069071 > 520.43 10.13 3.99 1.69 7.5 0.27 0.71 1.21 -3.23 -1.41 0.01 -0.3 -0.9 -1.55 > 1088.923 > 294.3 > 2 5 10 $$$$