44483406 -OEChem-03282422123D 82 86 0 1 0 0 0 0 0999 V2000 -0.5886 -5.1092 9.0401 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 -2.2059 3.6871 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 0.9835 2.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6694 4.1509 0.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 5.3914 4.9534 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8844 -1.1456 4.0248 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 -3.2315 2.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -0.6659 -4.0867 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2412 3.9089 2.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5512 -1.5057 3.1948 N 0 0 2 0 0 0 0 0 0 0 0 0 0.0177 1.5222 -3.3365 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 -1.0802 -8.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5743 2.1947 3.3792 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1234 0.8374 2.7808 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5740 3.3214 2.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 -0.2543 3.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 4.9928 3.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9723 2.0927 4.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 3.5552 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 1.1205 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3082 2.3720 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 4.6471 3.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2853 6.2910 2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6877 -2.4368 2.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2906 2.5069 -1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1301 0.0001 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 1.3904 -1.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5181 -3.0245 5.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1644 0.1399 -1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 -4.3495 5.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 -2.3442 6.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1466 1.0997 -5.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4272 0.0828 -6.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 0.5239 -4.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 -0.9156 -7.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2053 -1.6311 -8.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 -4.9942 6.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 -2.9888 7.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 -0.0438 -7.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 -4.3139 7.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7915 -1.2801 -6.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 -2.6974 -8.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 -1.5217 -9.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 -2.3446 -7.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -3.0410 -8.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 2.4761 4.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8703 0.5091 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 4.1405 2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 2.9513 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 -0.4209 4.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 0.0632 4.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 5.1355 3.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9864 1.4120 4.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3054 3.0685 4.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 1.7411 3.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 3.5859 4.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 4.8685 3.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6006 6.4788 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 7.1351 2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 6.3163 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 -2.7465 3.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 -1.9398 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3475 -3.3181 2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 3.4782 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2725 -0.9819 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 -0.7688 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3138 5.1385 5.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 2.4644 -3.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -4.8966 4.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 -1.3110 6.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 1.9177 -5.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 1.5331 -5.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 0.5174 -7.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 -6.0265 6.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 -2.4461 8.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 -0.7478 -6.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1564 -3.2437 -9.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 -1.4206 -10.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7301 -2.5647 -9.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 -0.9040 -9.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 -2.6303 -7.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 -3.8646 -9.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 5 22 1 0 0 0 0 5 67 1 0 0 0 0 8 34 2 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 27 1 0 0 0 0 11 34 1 0 0 0 0 11 68 1 0 0 0 0 12 36 1 0 0 0 0 12 39 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 27 2 0 0 0 0 25 64 1 0 0 0 0 26 29 2 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 66 1 0 0 0 0 30 37 1 0 0 0 0 30 69 1 0 0 0 0 31 38 2 0 0 0 0 31 70 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 35 1 0 0 0 0 33 39 2 0 0 0 0 35 36 1 0 0 0 0 35 41 2 0 0 0 0 36 42 2 0 0 0 0 37 40 2 0 0 0 0 37 74 1 0 0 0 0 38 40 1 0 0 0 0 38 75 1 0 0 0 0 39 73 1 0 0 0 0 41 44 1 0 0 0 0 41 76 1 0 0 0 0 42 45 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 45 2 0 0 0 0 44 81 1 0 0 0 0 45 82 1 0 0 0 0 M END > 44483406 > 1.2 > 1 204 186 206 200 205 194 203 193 207 116 164 137 216 109 45 155 153 158 93 106 180 215 78 191 202 119 151 150 63 172 166 182 19 225 115 132 162 188 173 154 84 141 143 135 90 57 236 229 112 231 88 170 212 107 159 3 101 222 89 69 110 102 139 213 235 134 62 228 87 209 214 79 197 174 179 178 183 122 105 140 91 66 121 238 128 167 152 221 237 30 210 220 82 55 195 51 103 136 223 161 177 219 230 217 243 148 233 129 52 92 227 187 50 175 192 60 14 9 24 120 224 34 31 196 171 86 118 111 124 240 181 64 38 54 201 97 131 113 59 156 126 43 6 218 198 81 104 100 75 127 32 49 168 142 185 94 42 20 12 176 163 27 144 8 40 10 17 74 108 47 68 149 85 56 83 76 234 226 33 138 125 184 95 61 239 72 80 35 208 147 15 53 58 39 65 18 46 211 44 241 99 26 123 13 145 22 117 28 199 96 48 67 160 7 242 157 70 130 133 25 146 41 114 232 11 23 77 190 189 98 4 5 71 169 36 73 21 37 165 2 29 16 > 55 1 -0.18 10 -0.85 11 -0.55 12 0.05 14 0.28 15 0.3 16 0.36 17 0.3 19 0.54 2 1.45 20 0.08 21 0.09 22 0.28 24 0.36 25 -0.15 26 -0.15 27 0.12 28 -0.01 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.24 33 -0.18 34 0.57 36 -0.15 37 -0.15 38 -0.15 39 -0.3 4 -0.57 40 0.18 41 -0.15 42 -0.15 43 0.26 44 -0.15 45 -0.15 5 -0.68 6 -0.65 64 0.15 65 0.15 66 0.15 67 0.4 68 0.37 69 0.15 7 -0.65 70 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.57 81 0.15 82 0.15 9 -0.66 > 11 > 13 1 11 donor 1 12 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 12 33 35 36 39 rings 6 20 21 25 26 27 29 rings 6 28 30 31 37 38 40 rings 6 35 36 41 42 44 45 rings > 45 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A6C34E00000001 > 122.2307 > 66.085 > 10319688 140 15886211853338511904 10411042 1 15746880562934649129 11621639 148 15312274476025562241 11621639 208 15735624948892094039 11828532 37 16245098972932386163 12522641 126 15740687087334867712 13248334 5 15740405654912945368 1361 4 15452455701660543438 13782708 43 15160845229069230836 14068700 675 15608396081684789951 15324884 4 13659156488601722361 15773216 30 16099855733160225344 16990366 60 15457518776839489171 16993427 108 15674257811456924402 19303781 99 15028545522322436374 21049683 271 15749132431583882433 21130935 74 15672287641428339895 21792938 169 15166469381538088248 21867126 195 15388557467290364026 23729398 52 16101543491888033136 23729417 116 15675385876439078560 25242607 90 15389120434581630323 255183 451 15674256763342154704 6700243 42 16334343059546916424 9555976 147 15612914069663911789 9831232 110 15673130876552231908 9962374 69 15458926284471422110 > 876.66 28.76 8.82 1.88 53.24 7.36 -0.49 -47.93 -1.66 -22.98 2.53 1.78 0.18 -1.93 > 1863.37 > 492.4 > 2 5 10 $$$$