56270004 -OEChem-03192401313D 42 44 0 0 0 0 0 0 0999 V2000 -5.9334 -2.8168 0.0033 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8251 -3.0354 -0.5062 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4109 -2.5120 1.5335 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 2.0187 0.7191 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 0.6161 0.5777 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3374 -0.3333 0.0947 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -0.8839 -1.1201 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 -0.2618 1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 -0.2832 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 -0.5667 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7305 -0.5310 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 1.4735 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9862 1.0083 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 0.9330 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 0.0715 2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5901 -0.1957 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 0.1047 1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 2.8016 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6495 -0.8511 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9551 1.8713 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2231 -0.8378 -1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3367 3.6647 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 3.1996 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 -1.1651 -2.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 -1.1736 -2.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 -2.3155 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 -0.3203 2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9469 -1.2090 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 0.3102 3.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 -0.3371 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6673 -0.1666 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 -0.9534 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7414 0.3639 2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 3.2428 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3886 -0.3182 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9301 -0.7498 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9748 1.5563 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2918 -0.8234 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 4.6993 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3844 3.8722 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 -1.4049 -3.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2675 -1.4217 -3.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 14 2 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 30 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 20 2 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 26 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 56270004 > 0.8 > 1 187 248 249 94 193 21 220 104 98 222 120 263 243 53 91 235 185 57 197 159 176 131 211 202 167 14 223 37 102 192 103 13 63 92 256 231 186 208 180 210 113 85 77 179 266 177 12 217 247 226 239 228 145 47 114 264 183 163 64 191 75 158 221 246 230 244 214 149 23 200 82 76 268 55 240 251 164 27 22 166 86 269 142 10 233 80 73 262 136 29 119 137 224 178 19 201 154 174 153 126 271 130 242 195 253 105 49 148 68 194 238 156 241 265 270 255 213 229 261 258 11 144 124 65 267 189 206 165 6 26 78 106 121 9 52 56 31 20 118 219 84 254 205 151 237 196 50 123 59 172 48 34 69 171 67 25 225 157 215 109 88 115 132 161 100 162 30 139 41 168 252 72 71 43 204 97 236 245 150 188 175 74 111 116 28 3 61 33 140 199 135 110 58 15 81 46 155 173 66 128 227 96 90 134 36 8 62 70 38 42 51 125 160 209 232 170 107 5 212 117 16 143 141 181 108 152 35 218 250 83 190 169 260 101 54 4 182 198 18 257 122 60 79 129 44 184 87 39 234 207 40 99 45 259 2 112 216 7 203 24 133 147 32 127 89 17 138 95 93 146 > 37 1 -0.34 10 0.31 12 0.12 13 0.1 14 0.57 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.37 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 1.02 29 0.15 3 -0.34 30 0.37 31 0.15 32 0.4 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.55 6 -0.87 7 -0.62 8 -0.14 9 0.2 > 7 > 8 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 6 12 13 18 20 22 23 rings 6 7 10 11 21 24 25 rings 6 8 10 11 15 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035A9CB400000001 > 82.4761 > 40.63 > 10981352 41 17987234620216889503 11049842 53 17183326336495078281 11056379 131 18335701598787380777 11135609 99 18193262006846701914 11370993 144 17203335476972880555 12616971 3 16588308224469454272 12623949 98 17985832776918228167 12633257 1 12175621771955294187 12788726 201 17968385627392745027 13402501 40 17988650704650592959 13782708 43 18130512929688646502 13911882 115 17917991689771765618 15361156 5 18060414699177421533 19319366 153 17242169042545385489 20511986 3 17095797711979982852 21033650 10 18116731629154266936 21065201 7 18339359648187129544 21623969 137 17418372506688589122 22182313 1 17988920046560209838 22849339 104 18336828581389855845 23557571 272 18342734070589706464 23559900 14 18126004867452423140 25222932 49 18340470254016709482 25223398 141 18341059527808675774 34797466 226 18343579608259454380 437815 12 18131348623113451337 46194498 28 18272934959983292832 474 4 15575575543790237200 4921388 177 18269561537586007221 508706 21 18342452617424981671 > 492.43 13.98 3.4 2 0.3 0.27 -0.49 -7.11 -0.93 -8.76 -0.61 3.81 -0.54 2.87 > 1072.589 > 268.1 > 2 5 10 $$$$