60622898 -OEChem-05062401173D 53 57 0 1 0 0 0 0 0999 V2000 -1.8580 3.5464 -0.9505 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 3.7644 0.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8717 -1.8683 1.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2848 -2.0215 -0.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 -0.6071 -0.6902 N 0 0 1 0 0 0 0 0 0 0 0 0 2.8638 1.7161 1.0286 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5801 2.1420 0.8036 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3040 -0.5061 -1.3577 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4788 -1.7281 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7444 -1.8947 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 -2.6107 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 0.3462 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 -0.5222 -2.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 1.0049 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8666 -2.5031 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 -3.9212 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7736 -3.8293 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 -4.5336 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6155 3.0561 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3595 3.5490 1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 3.3283 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 1.0748 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 2.1470 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 4.2148 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6311 -0.8703 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 0.1362 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 -0.9579 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4192 0.9852 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 -0.0439 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9210 -2.5935 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 0.4224 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0805 -2.2133 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2082 -1.4315 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 -0.1337 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 1.1272 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 -0.5121 -3.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 0.3545 -3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 -1.4123 -3.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 0.2696 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8256 1.7043 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 -1.9796 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 -4.4586 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6466 -4.3196 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -5.5618 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 1.1995 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 4.6189 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 3.0600 2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0707 5.1912 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 0.1820 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 1.6722 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9899 -0.1210 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8072 -2.6077 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5866 -3.6248 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 19 2 0 0 0 0 3 25 1 0 0 0 0 3 30 1 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 45 1 0 0 0 0 7 21 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 60622898 > 1.2 > 1 192 47 271 261 302 234 67 151 29 142 124 89 57 289 145 243 156 146 59 300 202 82 158 63 37 93 185 141 106 260 180 116 69 56 241 138 27 280 290 223 96 3 74 278 81 60 268 179 127 297 107 115 164 210 183 155 211 35 132 209 258 255 65 251 235 171 28 8 173 72 216 80 295 134 64 294 186 7 250 239 118 285 10 150 102 24 184 252 68 199 111 5 253 95 30 87 240 12 128 194 139 236 149 130 114 207 32 218 161 245 51 49 94 225 287 34 121 50 78 232 170 213 88 113 291 17 273 203 105 42 181 48 104 92 269 18 188 247 23 259 4 187 91 157 163 98 276 201 172 90 83 58 79 117 270 55 100 293 262 135 263 195 190 221 244 73 85 265 40 110 154 133 284 43 264 197 217 182 31 256 212 14 19 53 123 61 206 233 254 39 174 214 144 215 219 62 224 248 279 131 205 230 9 125 257 75 109 86 2 220 147 249 168 275 25 176 274 103 45 226 46 112 38 267 136 177 282 288 292 238 298 84 167 99 178 140 222 266 299 277 159 229 21 26 13 165 20 129 137 77 193 15 296 153 162 71 54 101 97 52 200 189 304 198 237 76 108 301 33 281 11 44 166 175 122 208 303 143 70 36 6 148 152 231 119 66 286 242 120 191 41 272 126 227 169 160 22 283 204 228 16 196 246 > 38 1 -0.08 10 0.1 11 -0.14 12 0.37 14 0.3 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.57 2 -0.57 20 0.24 21 0.05 22 0.05 23 0.33 24 -0.11 25 0.08 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.56 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 6 -0.73 7 -0.57 8 0.37 9 0.14 > 8.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 1 7 21 23 24 rings 5 3 4 25 27 30 rings 5 5 8 9 10 11 rings 6 10 11 15 16 17 18 rings 6 22 25 26 27 28 29 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 039D083200000001 > 75.1936 > 56.067 > 10316853 100 17834404792703562803 12633257 1 17839467686993041593 13402501 40 18265335203693044801 13583140 156 18410568479251778799 1361 2 18050848024771115011 14251757 5 17188434671939429942 14659021 117 17617362992961636874 152267 14 18125713491949016678 19930381 70 18410571825041383891 20501277 246 17392524182215665763 20764821 26 17905612451194329131 20775438 99 17833786627057124229 20775530 9 18118693123243016786 23559900 14 18335692789439938093 392239 28 18269278026530846163 4015057 19 18267564842103171909 445580 102 18340206276298392814 4616759 239 17618199738744471706 463206 1 18050568447943459496 5265222 85 15603741436890667270 5309563 4 18340488953955779481 6287921 2 16987743284195743517 66674814 147 17188094312955251039 6669772 16 18126002917511253960 86090 222 18123761012689964576 9795274 37 18265332811443493264 > 588.68 9.35 6.65 1.55 4.84 2.26 0.69 -8.26 -0.73 -2.95 -2.25 0.13 -0.01 1.1 > 1281.183 > 326.5 > 2 5 10 $$$$