6520605 -OEChem-04162419553D 55 57 0 1 0 0 0 0 0999 V2000 -0.3796 1.0521 -1.0602 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4332 -0.8441 0.1492 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4486 -2.7891 0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5633 1.2435 2.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 1.8403 -2.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7759 -0.3540 -0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7680 1.3261 -1.5226 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6264 0.6304 0.6332 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9238 1.6029 -0.0668 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5576 1.1637 -0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3187 1.9976 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 0.9079 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5305 0.1672 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 1.2618 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 0.5307 1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1500 -0.5205 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 1.5687 -1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 -1.1530 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1540 -1.4970 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 0.7817 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5264 1.1437 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8362 0.7999 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6981 0.3285 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0025 -0.1852 -0.9802 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5462 -1.0497 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 -1.8726 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9746 0.8839 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3997 -1.2462 -1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9472 -1.3172 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 0.0610 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5089 -3.3461 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2053 0.6091 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 -3.7262 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 2.6960 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 2.4822 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9337 0.4701 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0301 -1.8704 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 2.1764 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 1.5705 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 2.1557 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2927 0.5125 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5866 -1.5422 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1071 1.9562 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8341 -0.8028 -2.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5305 -1.8461 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1356 -1.9372 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8323 -1.9460 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0930 0.4934 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1658 -3.7936 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7815 -3.5689 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4506 -3.8279 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 -3.4867 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9632 -3.8311 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7882 -4.7014 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5410 1.8453 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 33 1 0 0 0 0 4 14 2 0 0 0 0 5 17 2 0 0 0 0 6 20 2 0 0 0 0 7 32 1 0 0 0 0 7 55 1 0 0 0 0 8 32 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 20 1 0 0 0 0 10 23 1 0 0 0 0 10 40 1 0 0 0 0 11 20 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 32 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 29 1 0 0 0 0 26 31 1 0 0 0 0 27 30 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 30 2 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 6520605 > 1 > 6 227 248 165 154 256 127 255 12 203 85 51 198 159 190 5 194 264 140 112 218 98 206 199 215 68 182 181 43 141 104 14 189 239 143 162 39 95 207 252 72 130 92 251 205 146 48 35 258 106 71 91 114 237 89 135 44 236 221 193 212 7 82 208 151 88 58 244 57 69 225 122 214 174 243 179 137 111 232 200 59 261 147 74 222 38 84 101 213 96 134 120 195 209 148 132 173 125 46 188 242 49 105 56 265 103 178 117 176 108 131 115 129 228 66 113 230 235 161 180 157 60 9 254 153 118 116 78 37 240 142 67 223 47 144 201 234 8 249 75 185 73 197 33 262 32 183 42 100 17 149 11 263 119 65 41 124 109 79 204 121 126 76 139 175 231 245 93 10 166 86 172 22 64 107 163 1 250 192 20 2 210 253 3 19 229 150 99 70 40 156 260 155 94 160 13 184 259 226 171 169 97 34 110 31 216 30 53 168 4 202 81 16 128 62 158 211 55 145 61 87 224 28 196 23 257 77 27 15 246 164 36 241 247 18 52 217 25 50 123 191 63 29 90 233 80 24 45 186 177 187 219 170 136 220 138 152 26 21 102 238 167 54 133 83 > 42 1 -0.24 10 -0.55 11 0.36 12 0.12 13 0.03 14 0.62 15 -0.18 16 0.08 17 0.77 18 -0.15 19 0.08 2 -0.36 20 0.57 21 -0.15 22 -0.15 23 0.12 24 0.34 25 -0.15 26 -0.14 27 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.14 32 0.66 33 0.28 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 42 0.15 43 0.15 47 0.15 48 0.15 5 -0.57 55 0.5 6 -0.57 7 -0.65 8 -0.57 9 -0.42 > 9.4 > 11 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 32 anion 5 1 9 12 14 17 rings 6 13 16 18 19 21 22 rings 6 23 25 26 27 29 30 rings > 33 > 0 > 1 > 1 > 0 > 0 > 1 > 2 > 00637F1D00000006 > 95.4487 > 55.894 > 10 15 16343984724292595984 10165383 225 13695585555862071345 10369192 42 14129053729961751763 10391435 84 18337668724258842194 106641 1 14405182872421560312 10674148 151 17385439929791635376 10883706 142 9799693684654650556 12202916 173 17561367283709632783 12373685 5 17704078369577460887 12643181 29 18412263965100304275 13540713 4 15721670046149064400 13560911 23 16487265373693530291 13726171 33 7853040263247293831 14294032 229 15792279380987224277 14849402 71 9583509924108910890 14933364 13 8502374417425178032 15183329 4 18114179735290266080 15198563 99 16660642900428895748 15352257 5 18410296904923641290 15392192 104 15554448518599965548 15728490 51 11167935866890857837 18603816 31 17774713251772900207 18608769 82 9727627306706612253 19611394 137 10519693527726290423 20105231 36 16950568787813489825 21033648 29 10303230398198648358 212700 22 18342739594835884626 21307412 95 17603881000483520498 21792961 116 18410857686324520083 22224240 67 13902191482506487564 23559900 14 18198901603532049289 23576562 1 15503513723251080895 249057 3 18114183059890377809 3092352 35 11818994097634532136 4173938 188 13758063122066226205 439807 62 18335701620984968606 474113 269 17917429787716570334 5758199 1 11887957640408479732 59521270 166 18187362095770001701 6081469 158 18408041793057181068 6126387 218 18410291397994735621 6201320 82 17315616433010257037 6691757 9 18130237012467883523 6703917 75 12973886988357047865 9689198 14 8790890683400139834 > 631.93 30.91 2.72 1.45 13.66 2.81 0.31 10.73 7.83 1.35 0.2 -1.88 -0.54 0.27 > 1339.44 > 355 > 2 5 10 $$$$