60159071 -OEChem-05042416563D 70 73 0 1 0 0 0 0 0999 V2000 1.7456 -0.3853 1.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 -0.0756 -1.7173 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6037 -3.2567 -1.8894 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5922 -0.6994 2.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2602 2.4935 0.2707 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -2.7536 -0.6499 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 1.1938 1.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8112 0.1855 0.2186 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8673 0.9687 0.9311 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 -1.9916 0.4707 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9779 -0.9515 -0.0319 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5452 -2.9460 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 -2.1945 2.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 -1.3408 1.8686 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3472 0.2716 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 -0.5772 2.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 -2.4899 -1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 -3.8946 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5722 -1.1771 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5412 -0.0645 2.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8816 -0.0005 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 -1.1200 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5061 1.2385 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4486 1.9200 1.0782 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5008 0.1203 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8129 1.2962 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5841 1.5385 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2571 3.4223 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8438 1.5058 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 1.2196 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6031 1.3278 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9690 1.1541 -2.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5745 0.8678 -2.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 0.8350 -3.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8904 1.9351 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6074 2.4245 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 -1.4421 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6692 -1.4306 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 -3.5227 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 -3.6752 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -1.5603 3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 -2.9072 3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 -1.9660 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 0.9674 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 0.8375 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -1.2306 3.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 0.2629 3.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 -3.6372 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 -4.1817 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 -4.7454 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 1.6043 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 -2.0362 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 2.1568 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3743 1.6290 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 2.2891 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 3.7734 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 3.6698 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0902 3.9871 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2512 -0.7091 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7354 1.7539 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 1.2555 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9497 1.1292 -2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 0.6233 -3.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9317 0.5621 -4.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0831 -0.0166 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5958 1.4493 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4269 2.7773 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3942 3.1358 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0692 1.5908 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9180 2.9241 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 17 2 0 0 0 0 4 20 2 0 0 0 0 5 31 2 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 7 51 1 0 0 0 0 8 25 1 0 0 0 0 8 31 1 0 0 0 0 8 59 1 0 0 0 0 9 31 1 0 0 0 0 9 35 1 0 0 0 0 9 65 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 26 2 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 30 33 2 0 0 0 0 30 61 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 60159071 > 1 > 1 267 221 111 188 15 65 214 222 32 136 275 78 223 258 152 291 248 93 131 41 212 293 286 260 247 128 169 190 54 202 112 142 101 116 292 226 254 57 290 220 49 50 162 178 122 42 243 132 66 98 279 143 191 110 91 164 59 23 187 281 104 127 271 201 27 103 252 168 102 130 285 240 256 283 92 211 114 6 120 156 77 26 244 108 72 16 125 277 133 150 215 166 208 218 106 209 151 8 69 216 173 232 105 288 153 99 87 236 193 204 170 195 171 264 182 45 289 266 268 13 228 185 10 237 123 175 60 38 176 121 70 58 52 284 253 210 263 144 186 179 9 31 12 154 63 282 148 141 280 129 239 117 73 224 245 29 149 145 276 174 160 53 62 56 126 278 205 163 4 196 68 80 85 115 40 96 230 225 17 25 76 250 233 270 139 71 265 227 51 109 37 24 219 46 257 251 184 55 84 11 159 167 34 95 22 113 246 90 203 197 61 262 147 88 146 242 158 198 28 155 118 135 107 75 119 67 269 217 255 137 64 229 79 241 140 165 234 100 261 19 33 5 189 194 161 206 177 180 207 2 83 35 82 74 81 287 181 7 97 272 157 20 43 39 18 47 235 21 14 213 274 48 94 36 183 199 86 134 231 89 259 200 44 124 3 172 138 238 30 273 192 249 > 43 1 -0.56 10 0.3 11 0.28 14 0.28 15 0.28 16 0.06 17 0.54 18 0.3 19 0.09 2 -0.36 20 0.57 21 0.08 22 -0.15 23 -0.15 24 0.44 25 0.12 26 -0.15 27 -0.14 29 -0.15 3 -0.57 30 -0.15 31 0.69 32 -0.15 33 -0.15 34 -0.15 35 0.3 4 -0.57 5 -0.57 51 0.37 52 0.15 53 0.15 55 0.15 59 0.37 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.37 7 -0.73 8 -0.55 9 -0.73 > 10.4 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 1 9 donor 6 1 10 11 12 13 14 rings 6 19 21 22 23 25 26 rings 6 27 29 30 32 33 34 rings > 36 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 0395F45F00000001 > 107.7583 > 55.872 > 10 15 18187085036426008753 10674148 151 18408893953998808644 10794284 68 17462312405485963339 11411753 29 15647604546251721206 11720765 8 13398620658848944146 1200032 147 18409739438672896219 12355185 293 9007064539714657955 12373685 5 17095532820863135923 12717326 69 13624970572160626193 13383668 1 10810210909597154203 13383668 40 17274816906282040618 13583140 156 13769576087035859346 13782708 43 16485843812543859590 13947947 73 16773528650766336540 14340393 91 15195015881787269297 14747281 78 17632587023795845958 14840074 17 18040427815213696237 15183329 4 12967134929704034217 15297060 5 17749669714524791376 15392192 104 17095536114464884833 15781502 461 16950550074488325605 19301679 30 16009027246474196701 19304144 158 17126753612231802456 20554085 129 18131632262194263319 21033648 29 17489298742106165236 21033650 10 18338520871677088186 21458453 9 16153719733772697912 21895439 516 14045447961292969429 3411729 13 18187655661084951295 3459 110 14562807820065858130 3552219 110 17971458840430290711 3633792 109 13614524052065762886 38570 142 17894920637650307758 397830 11 15574710283915171573 4066623 53 13686299049871589163 4408954 87 12973889251415047328 5223283 242 17916883360903516396 57527293 21 18113607959817978339 5951187 136 18342173427935816328 59682541 52 15051734174742958908 > 691.59 22.28 3.68 2.78 34.34 2.11 0.29 -26.73 2.71 0.98 0.02 -5.5 0.59 -3.4 > 1464.26 > 381 > 2 5 10 $$$$