104746 -OEChem-04192417053D 40 40 0 1 0 0 0 0 0999 V2000 0.7405 3.2074 -1.6916 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3720 1.6921 1.7330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 -2.6063 -0.7759 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 0.6640 0.5988 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0172 -0.5130 -0.8428 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.7605 -1.7020 -0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 -0.1193 -2.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3837 0.8248 2.2148 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 1.7819 0.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5278 0.3155 0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 -1.1546 -1.2182 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 0.7149 0.2449 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1763 -1.8684 -0.1485 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7279 -2.9611 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 -2.3780 1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 1.5691 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 1.5382 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 -1.1089 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 2.1805 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9501 0.7013 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -0.7779 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 -1.1786 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 -3.6923 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 -3.4976 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -0.5557 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8209 -1.6832 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 -3.1817 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.9914 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 2.3510 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 1.9807 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6279 2.3659 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 -0.2718 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5921 -1.3038 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 1.4430 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 2.8231 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 0.2907 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 -0.1112 0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 -0.5576 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 -1.5924 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 0.1405 2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 2 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 8 40 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 104746 > 1 > 1 2 181 187 106 13 157 164 62 58 17 73 156 43 32 29 223 103 208 8 232 203 134 48 158 92 31 143 178 45 109 196 76 39 102 186 74 165 55 183 10 90 105 114 70 129 38 153 9 191 94 37 86 144 59 199 150 27 85 119 56 64 207 142 221 173 26 154 66 118 51 46 28 152 116 136 227 182 175 177 68 88 4 174 95 23 237 50 72 3 71 121 168 137 190 44 162 160 19 113 108 234 5 163 18 185 133 49 202 7 6 83 12 213 125 101 147 84 188 210 67 65 122 41 25 111 149 184 216 212 238 52 233 54 169 214 205 20 112 228 53 201 209 130 197 69 97 230 211 75 16 15 42 99 115 145 131 166 35 11 239 24 57 77 176 87 82 33 91 217 204 226 132 124 231 107 140 128 22 81 195 21 171 80 40 139 222 36 206 78 89 93 110 60 135 161 159 219 126 79 104 30 167 215 225 127 117 100 193 218 63 229 180 138 98 146 224 192 34 148 123 200 96 179 155 14 47 235 120 220 198 194 189 172 61 151 141 236 170 > 22 1 -0.29 10 -0.65 11 -0.9 12 -0.81 13 0.5 15 0.28 16 0.27 17 0.27 18 0.23 19 0.29 2 -0.29 20 0.29 21 0.11 25 0.36 3 -0.46 4 1.38 40 0.5 5 1.51 6 -0.55 7 -0.7 8 -0.68 9 -0.65 > 10 > 5 1 10 acceptor 1 8 acceptor 1 9 acceptor 4 4 8 9 10 anion 6 5 6 11 13 14 15 rings > 21 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 0001992A00000001 > 14.2792 > 25.425 > 10493431 412 18340775866450647561 12403259 226 17615701634781391487 12553582 1 18333170574649837428 12633257 1 18040719207385969978 13140716 1 18264215870749109900 13544592 271 18338222860248528750 13583140 156 16588296198513390380 14142880 1 18341324552722746079 14178342 30 18338806700991234943 14787075 74 18202002089067572433 14840074 17 18114190773741845436 15163728 17 15265678165826103289 15295992 7 18270689653733157842 15840311 113 17843699759785251553 20691752 17 18335700494664196830 21421861 104 17611782241295982731 23227448 37 18343587313398459243 23557571 272 18340210816211369190 474 4 18341892969895222022 5282940 2 17465106337978830260 7064713 232 18342176695730506984 90316 7 18041544902232937964 > 408.15 9.04 3.59 1.72 2.99 0.36 -0.02 -4.2 -5.81 -0.12 0.88 -0.42 -0.76 -0.03 > 737.066 > 263.7 > 2 5 10 $$$$