86453 -OEChem-10211920553D 41 43 0 0 0 0 0 0 0999 V2000 0.2236 -0.1206 -2.9992 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 -1.8459 0.5397 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0486 -0.9638 -0.6532 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6858 1.8275 1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 -3.3005 0.6733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 -1.0370 1.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 0.6872 1.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 -1.3496 0.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2478 -0.3000 0.3653 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 -1.4676 -0.9272 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9485 -0.1806 0.6774 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 -2.2698 -0.1414 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4456 0.5064 0.1832 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 -1.3984 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 -1.5486 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 -0.0687 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 0.5676 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2034 0.6864 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4838 0.6352 -2.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8865 -1.7652 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5073 1.9216 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 1.9893 -2.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7572 -0.7497 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 2.6324 -1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0645 -0.1449 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6381 2.8685 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 4.0864 1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 0.1024 2.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 -1.9503 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2014 -2.7240 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 2.4502 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 2.5577 -3.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 3.6859 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0730 3.1298 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4342 2.5530 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 4.9105 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4929 3.8505 2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 4.4180 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 0.8846 3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2226 -0.2972 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7424 -0.6841 3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 23 1 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 7 25 1 0 0 0 0 7 28 1 0 0 0 0 8 25 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 18 2 0 0 0 0 13 23 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 30 1 0 0 0 0 21 24 2 0 0 0 0 21 31 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 24 33 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 27 37 1 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 M END > 86453 > 0.8 > 1 188 163 99 45 118 81 206 129 153 122 180 157 195 214 86 71 189 69 141 193 186 218 149 94 80 152 212 28 201 25 135 158 104 197 155 76 205 60 194 62 208 140 36 107 184 63 215 79 84 146 167 207 91 161 53 82 211 150 77 159 130 203 191 185 124 4 134 147 103 204 40 170 64 209 26 58 213 144 106 9 217 175 216 68 187 8 65 30 93 128 47 142 115 88 72 34 46 21 85 172 198 210 39 151 183 171 101 178 156 13 7 51 145 116 105 3 174 121 199 20 112 22 24 109 33 169 43 100 114 75 177 37 125 148 11 162 111 137 182 132 32 18 173 102 192 56 49 10 166 5 139 44 196 87 98 31 95 176 67 55 168 190 17 50 89 97 96 19 27 181 29 83 131 6 54 164 138 15 48 74 165 14 42 202 200 110 179 133 2 160 120 66 119 78 61 90 127 38 92 12 23 59 117 73 41 126 70 35 16 123 143 136 113 52 57 154 108 > 32 1 -0.18 10 -0.76 11 -0.71 12 -0.57 13 -0.62 14 0.45 15 0.14 16 0.2 17 0.09 18 0.61 19 0.18 2 1.5 20 -0.11 21 -0.15 22 -0.15 23 0.32 24 -0.15 25 0.63 26 0.28 28 0.28 29 0.42 3 -0.15 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.43 5 -0.65 6 -0.65 7 -0.43 8 -0.57 9 0.56 > 7 > 10 1 10 donor 1 5 acceptor 1 6 acceptor 1 8 acceptor 3 11 12 14 cation 3 9 12 15 cation 3 9 13 18 cation 5 9 11 12 14 15 rings 6 16 17 19 21 22 24 rings 6 9 13 15 18 20 23 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000151B500000001 > 73.383 > 53.765 > 11640471 11 18116167725232653519 11725454 13 17060046082401483874 12166972 35 17968092075162767309 12173636 292 18272655598050961511 12422481 6 17679856016753713136 12633257 1 18113897165455616748 12788726 201 18270978941518896385 13134695 92 16732979856008056212 13257819 101 16916773120512274440 13583140 156 17274821411212351230 13965767 371 17902513679450542288 14739800 52 18125435569622669824 17349148 13 18186804711861989579 17818456 19 18410856594268761262 192875 21 18337112366399698933 19319366 153 18334851762695165891 20715895 44 18187919561266152181 21033650 10 18057071084205999884 21864079 5 18192176895510539149 22749437 52 18261405476279139445 23184049 59 17531523291089218638 235170 7 16630255752900254429 23557571 272 17917723382721763805 23558518 356 18264784168596497043 23559900 14 18130242474975200558 345986 75 16734919326037756128 474 4 18041001781769105738 5104073 3 17677054671716564187 513202 73 17026260121995338370 5895379 119 18341909454227974836 6328613 192 18115603681091642508 7064713 232 18339079276811747096 9981440 41 17250342073062233008 > 520.42 10.35 3.42 2.26 4.05 2.29 0.71 1.47 -3.68 2.27 -1.09 -2.35 1.13 -2.88 > 1106.164 > 294.5 > 2 5 10 $$$$