10404584 -OEChem-04242420363D 48 50 0 1 0 0 0 0 0999 V2000 6.0241 3.0245 0.0754 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6056 -1.2032 1.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 -2.6883 0.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 2.0290 0.1227 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.3248 -1.3623 -0.6526 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6497 0.8084 0.7017 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3968 0.6140 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2328 0.0404 -1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1037 0.4315 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6099 -1.3601 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 -0.9710 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5851 -0.0777 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2867 2.0438 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6938 -2.6792 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 2.9511 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -2.6702 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 -1.6459 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0013 -1.6698 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8084 -0.4164 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 0.4830 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6869 -0.2043 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4006 1.6556 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4420 0.9685 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2989 1.8986 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5777 0.6861 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1984 -0.0004 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 0.6400 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 1.1564 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3053 -2.0889 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4543 -1.6539 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 -0.9006 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 -1.7022 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6994 2.0432 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7065 2.8726 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5786 0.5944 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 -3.4594 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5285 -2.9421 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 2.9255 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5424 3.9782 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 2.7490 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 -2.5603 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 -3.6688 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 -0.6414 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 -1.8399 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 0.3106 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 -0.9171 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2924 2.3784 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1406 1.1586 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 12 2 0 0 0 0 3 18 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 M END > 10404584 > 0.8 > 1 28 215 250 81 236 127 85 8 67 239 199 16 171 166 149 80 234 98 283 129 114 113 303 292 11 41 218 3 262 33 153 246 288 293 46 40 287 107 290 231 73 49 203 104 201 300 212 117 90 83 92 265 38 4 176 105 139 158 305 229 42 311 289 196 208 61 227 314 164 298 282 69 241 242 192 177 296 249 256 172 45 272 266 120 87 244 101 79 2 198 267 9 228 103 145 193 254 44 186 317 307 115 27 95 269 23 71 253 140 240 77 31 316 248 100 17 285 181 34 204 35 312 106 89 200 163 178 109 222 7 257 195 72 39 141 202 155 191 233 47 275 131 189 154 64 301 48 271 19 213 56 86 111 91 130 216 308 108 10 304 190 219 205 22 297 226 128 132 268 6 306 94 18 310 20 291 274 37 162 237 260 137 230 170 276 133 96 60 174 165 152 281 66 173 187 52 5 157 136 261 63 302 25 97 124 54 279 232 12 116 32 82 206 251 270 59 29 167 75 209 238 214 76 159 273 135 151 264 299 148 146 220 180 156 121 258 99 144 188 197 169 13 57 313 150 26 309 84 223 112 119 235 225 70 280 278 259 122 51 15 147 43 284 36 194 138 14 62 160 255 161 179 221 58 286 142 315 110 243 245 78 210 21 184 50 68 217 55 185 211 102 175 224 93 24 182 74 125 65 252 123 295 126 247 277 294 134 53 88 30 207 143 168 183 118 263 > 26 1 -0.19 10 0.27 11 0.27 12 0.57 13 0.57 14 0.27 15 0.27 17 0.06 18 0.42 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 3 -0.57 35 0.37 4 -0.81 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.81 6 -0.73 7 0.33 > 6.6 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 5 4 6 7 12 13 rings 6 19 20 21 22 23 24 rings 6 5 7 8 9 10 11 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 009EC2E800000001 > 51.6037 > 40.602 > 10498660 4 17704074018939009778 10670039 82 18337122215392724964 11720765 8 17773331037235112742 12422481 6 17749675069484158605 12596602 18 17458341970123567560 12633257 1 15936701440307588974 12760667 363 7997976760432630619 12788726 201 17983838258352355630 12892183 10 18113905935541743999 12925494 130 17975692788740865669 12978246 48 18410011035451841540 14251764 38 18194968439390120816 14251764 75 18272379628632052609 14848178 5 8142087537582315942 14950920 106 17385714786297180786 15188451 53 14056995070265492859 15342168 16 18412265016939946119 15475509 8 13470411033507736899 17349148 13 13551487942576119251 17810953 82 18410575042241004692 193927 3 11314307222445140634 20403669 9 10737281338191831376 20715895 44 18123181299458568297 21302155 148 18411984680055319233 21315764 268 18189894210602612493 21365058 113 17339302025219763734 21864079 5 18411978023035657662 2215653 11 9583228406434968625 22849339 104 14764047000807255981 23227448 37 18343020008321930223 235170 7 15338839785328510788 23559900 14 17978794502468542427 245318 6 17969237796333625788 270888 7 18341612642091569264 2838139 119 18271238422183848836 3459 39 18199165409060549448 345986 75 13118292433905455343 3472631 163 18131350816891959716 38570 142 17024899150080570812 465052 167 7853572422526629744 474 4 18409448059744382250 5104073 3 18260836947274081331 550186 72 18413107290898564413 56633871 153 12179847216536948921 57724786 102 18260547840604390502 633830 44 18342172233175467526 636775 72 17621032497747533384 7237137 82 17632003239552125415 7288768 16 18040998487866988642 7808743 9 18341047531795971906 960060 61 12463567387712395970 > 459.95 14.83 3.32 1.2 5.88 0.29 -0.09 11.12 2.93 1.23 -0.52 -0.26 -0.07 -0.15 > 970.629 > 259 > 2 5 10 $$$$