9566138 -OEChem-04192415493D 40 42 0 0 0 0 0 0 0999 V2000 -5.4653 -2.3572 0.0111 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3852 4.1509 1.0233 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -1.9734 0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5562 2.8306 -0.1250 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6455 3.9094 -0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 -0.5064 -0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3015 2.8412 -0.1375 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5684 -2.4212 0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 -2.7701 0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2297 -0.8207 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 -2.0754 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 -0.8076 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 0.3796 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -3.3869 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 -3.2434 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7214 -4.1493 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 1.6060 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 0.4058 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 1.5928 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0156 0.7672 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 -3.4219 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 1.8441 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2453 0.9043 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9885 3.0976 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8563 2.1578 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2278 3.2545 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 -1.8085 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2041 -1.7258 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 0.4105 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9247 -3.7674 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 -5.2254 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3975 0.3780 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6236 2.5084 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 -4.4633 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4128 1.7324 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7394 0.0988 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4008 -0.4551 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8141 2.2839 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7016 4.2313 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 -3.7585 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 2 0 0 0 0 2 24 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 20 1 0 0 0 0 6 27 1 0 0 0 0 6 37 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 21 2 0 0 0 0 9 27 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 19 2 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 M CHG 2 4 -1 7 1 M END > 9566138 > 0.8 > 2 107 45 93 241 169 259 173 149 135 27 166 180 250 224 47 114 143 131 118 7 1 95 258 38 255 25 82 56 102 80 61 210 65 86 52 91 142 237 184 161 213 175 83 58 202 196 81 134 209 117 51 211 33 206 79 40 42 10 74 13 195 128 24 158 125 60 106 205 148 5 152 243 23 69 66 159 226 122 217 236 192 177 160 46 212 225 204 14 156 232 98 85 109 138 219 174 126 44 103 15 176 87 8 198 130 164 234 252 32 163 48 215 216 246 113 88 101 9 39 34 116 136 21 110 139 22 240 89 197 254 247 223 222 6 119 162 207 43 144 4 242 75 17 99 111 137 220 203 3 54 133 16 183 145 19 214 112 171 221 228 78 57 193 229 167 251 245 115 147 182 253 84 170 194 172 208 244 26 53 104 249 108 41 190 49 235 181 154 155 92 72 127 231 168 151 132 257 96 77 200 59 11 68 186 20 199 62 129 191 50 233 157 239 76 67 256 185 90 187 248 261 238 64 70 150 28 63 105 178 71 230 260 218 179 100 94 165 227 189 31 35 140 73 121 97 123 141 201 188 36 120 37 124 12 30 18 55 153 29 146 > 40 1 -0.38 10 0.05 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 0.05 16 -0.15 17 0.13 18 -0.15 19 -0.15 2 -0.19 20 0.12 21 0.47 22 -0.15 23 -0.15 24 0.19 25 -0.15 26 -0.15 27 0.5 28 0.15 29 0.15 3 -0.28 30 0.15 31 0.15 32 0.15 33 0.15 34 0.06 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.52 40 0.37 5 -0.52 6 -0.55 7 0.91 8 -0.51 9 -0.37 > 7 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 8 acceptor 1 9 donor 5 3 11 14 15 16 rings 6 10 12 13 17 18 19 rings 6 20 22 23 24 25 26 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0091F7BA00000002 > 74.7177 > 55.954 > 10937287 8 18410292523213136406 10951579 204 18267324178317918564 11408170 253 17832160672698611668 12107183 9 18046898290989127858 14223995 32 18341601673141260952 14251764 38 18339081476077550131 14251764 75 18341339881682786209 14289585 56 15247394107673966723 14394314 77 18340494473822016577 14429114 114 18411697729021777489 14790565 3 18337674243201834486 14932702 115 18130787871218019624 15001296 14 18335981948524780041 15142526 21 18187929413790000939 15320467 1 18194402427235871597 15400415 2 18410292484548232053 155225 5 18267306624042617936 16992787 43 18412258451227004869 19053607 189 18339065034568481056 21049683 271 18126283293435740675 21859007 373 17913204554274921056 245318 6 18115042843444258493 2838139 119 18410853304477339126 437795 96 18114737119235766461 4487111 67 18340203093754117265 5047190 36 16543572150047181745 5104073 3 18041560235330125355 53794403 172 18267026055218876695 550186 72 18338516473535728935 5951187 136 17912935984867326447 6036956 94 17973448994656107957 6608658 132 18055906847648485983 7288768 16 18040434408331919619 7808743 9 18194962065975307730 > 514.69 16.29 6.51 0.69 1.67 0.29 -0.01 15.5 1.42 -0.68 -0.55 0.42 0.2 -0.6 > 1107.99 > 287.3 > 2 5 10 $$$$