66739751 -OEChem-04192400593D 50 52 0 0 0 0 0 0 0999 V2000 1.4923 -1.0114 -2.5753 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 1.1060 -0.8683 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4212 -2.0220 0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 2.6726 0.4031 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 0.2843 0.9695 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2182 0.3433 0.2033 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0764 1.6455 1.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3485 -1.3129 2.5936 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 -2.4020 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 -3.6505 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 2.1720 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 2.9093 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 1.9384 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 -0.7576 1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 -1.5151 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9756 -0.7630 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5685 1.1599 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 -4.0120 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 3.3767 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 4.1140 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8222 1.4967 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 -1.8767 -1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 -4.6204 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8751 4.3474 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -3.1252 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4029 -0.2509 2.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2733 -0.7456 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7767 0.4992 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 1.0111 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -2.7944 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 -1.1266 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7706 -1.5786 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 -0.5564 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -4.9805 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 3.5139 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 3.5802 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 4.8784 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 0.4071 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6058 -4.1698 1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 -4.9502 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 -5.5155 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 5.2857 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 -3.4116 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9457 0.5942 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 0.1101 3.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8730 -1.6397 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7879 0.6129 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8568 -2.0912 3.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0181 -0.9743 3.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 -0.1917 -2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 50 1 0 0 0 0 2 17 2 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 3 30 1 0 0 0 0 4 12 1 0 0 0 0 4 21 1 0 0 0 0 4 35 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 38 1 0 0 0 0 6 16 2 0 0 0 0 6 21 1 0 0 0 0 7 21 2 0 0 0 0 7 28 1 0 0 0 0 8 26 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 2 0 0 0 0 13 29 1 0 0 0 0 14 26 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 22 2 0 0 0 0 15 33 1 0 0 0 0 16 27 1 0 0 0 0 18 25 2 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 22 25 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 66739751 > 1 > 2 224 169 213 32 175 209 110 222 48 135 71 116 3 166 77 197 201 237 142 23 96 219 227 191 55 235 63 111 9 54 236 195 128 183 190 167 91 130 98 141 51 106 87 178 1 69 231 223 24 158 150 155 192 176 20 212 181 36 118 131 132 218 143 100 25 196 177 38 194 184 140 171 189 207 105 214 84 136 124 230 162 114 21 233 202 112 151 160 157 217 41 205 129 198 239 125 154 46 8 86 76 147 134 210 26 204 120 121 127 82 52 79 146 81 179 225 47 104 35 5 216 228 73 156 123 186 67 165 97 61 174 43 29 238 93 122 220 187 173 60 234 103 102 211 148 119 80 90 53 226 4 70 126 107 45 185 229 19 182 88 199 161 57 83 163 59 89 145 164 172 39 33 221 206 66 30 85 42 108 68 37 10 78 152 139 94 65 208 75 193 180 62 113 153 133 188 31 137 15 138 170 11 149 215 49 109 168 28 115 232 117 7 159 13 74 101 92 17 200 18 72 203 16 50 99 34 14 22 12 64 58 95 27 144 44 40 6 56 > 43 1 -0.53 10 -0.14 11 0.09 12 0.1 13 -0.15 14 0.3 15 -0.15 16 0.41 17 0.54 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.72 22 0.08 23 0.14 24 -0.15 25 -0.15 26 0.27 27 -0.15 28 0.16 29 0.15 3 -0.6 30 0.4 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 38 0.37 4 -0.6 42 0.15 43 0.15 46 0.15 47 0.15 48 0.36 49 0.36 5 -0.73 50 0.45 6 -0.62 7 -0.62 8 -0.99 9 0.1 > 8 > 11 1 1 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 8 cation 1 8 donor 4 4 6 7 21 cation 6 11 12 13 19 20 24 rings 6 6 7 16 21 27 28 rings 6 9 10 15 18 22 25 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 112 > 03FA5E2700000002 > 89.6319 > 55.823 > 10616163 171 17548716513358287877 12422481 6 18198336265265217706 12553582 1 18408884044602083420 12633257 1 18336545014173435691 12788726 201 16393820410037495525 13140716 1 17766579210636744385 138480 1 18122648079896147205 14114207 22 15074783018032070337 14117953 113 18337948987727597605 14279260 333 17257096394904861092 14787075 74 15385541124927569038 15403338 16 17531512210057725867 16110190 28 18338506530665275232 16728300 4 17678999544129346427 17093844 170 18270698466852652676 19026451 147 14317068409855669534 19319366 153 16677246994137800702 19930381 70 18266477433598049693 20764821 26 18193573163634896317 22113638 7 18337381742453250889 229495 10 17458895054848424524 229767 44 18339344302501460594 23419403 2 17414715367847943318 238918 7 18127395766614978138 352729 6 18055363693420234151 392239 28 14953194439576452322 5171179 24 17624116214659821942 7097593 13 18118675758795701602 > 534.6 7.15 6.56 1.83 0.33 0.36 -0.23 0.02 -5.61 -0.26 1.63 2.17 1.23 -2.46 > 1145.708 > 292.4 > 2 5 10 $$$$