60167836 -OEChem-05122413573D 54 57 0 1 0 0 0 0 0999 V2000 -0.9335 2.0953 -1.2116 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0256 -3.0568 0.5919 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1698 -0.7209 0.4694 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6211 0.3071 -1.1567 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0524 1.6273 -0.1295 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2406 2.3031 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 1.6388 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4353 1.6968 -1.3350 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0684 -3.0183 1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -2.3399 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7303 0.3371 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 -1.9249 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 -2.0915 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 3.5633 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 2.2345 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9465 2.0948 -2.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5459 -1.0708 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -2.8376 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 -1.2076 1.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 4.1591 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7007 3.4947 1.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 -2.2030 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8129 -0.5731 1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 -0.9284 -1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7675 -0.4123 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 -3.4196 -1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8069 -1.1284 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9384 0.9513 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9689 -0.4682 -0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0414 0.8980 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 0.6051 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5191 -2.5305 2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 -4.0431 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5230 -3.9322 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 4.1114 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9205 1.7307 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 3.1781 -2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 1.6283 -3.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 1.7998 -2.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5883 -3.7183 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 -0.8110 2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 5.1417 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6253 -2.6090 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 0.2904 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 3.9590 2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -0.9447 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4548 -3.9659 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 -4.0138 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5524 -3.3224 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 1.6582 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7644 -2.2036 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1719 1.5929 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7948 -1.0066 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9267 1.4592 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 50 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 2 34 1 0 0 0 0 3 11 1 0 0 0 0 3 12 2 0 0 0 0 4 11 2 0 0 0 0 4 24 1 0 0 0 0 5 28 1 0 0 0 0 5 30 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 12 13 1 0 0 0 0 13 24 2 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 45 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 60167836 > 0.8 > 2 212 129 259 91 246 191 169 81 185 151 59 83 119 132 110 271 126 247 234 139 51 213 236 56 178 251 255 23 204 160 206 231 232 153 249 136 106 71 128 268 112 214 267 202 235 280 224 221 42 144 270 250 135 118 164 215 147 107 33 113 44 223 190 57 228 275 63 25 233 238 14 180 277 148 131 69 28 48 184 104 140 26 209 41 60 74 78 260 269 32 168 30 254 43 183 94 177 276 193 171 237 240 197 278 87 108 230 155 208 163 262 103 200 79 8 192 10 109 222 95 102 176 130 98 186 141 182 58 211 199 216 187 116 7 52 9 272 21 157 27 16 261 6 40 138 258 188 105 111 166 17 201 100 196 279 145 239 61 265 76 256 241 274 149 35 86 13 181 156 36 158 229 64 159 117 173 252 20 101 72 165 172 49 89 152 142 11 39 150 143 227 123 75 54 96 161 263 90 70 82 29 217 4 73 167 67 189 97 220 253 134 219 124 162 85 34 205 133 55 264 24 3 84 115 22 120 175 50 80 203 210 77 244 47 226 198 273 5 146 225 62 195 194 1 99 154 257 38 12 170 179 218 122 65 45 53 207 248 243 121 93 242 88 266 66 19 114 174 68 127 37 245 137 15 125 31 18 92 46 > 41 1 -0.68 10 -0.14 11 0.62 12 0.41 13 -0.14 14 -0.15 15 -0.15 18 -0.15 19 -0.15 2 -0.87 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 26 0.14 27 -0.15 28 0.16 29 -0.15 3 -0.62 30 0.16 34 0.4 35 0.15 36 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.14 8 0.42 9 0.51 > 6 > 10 1 1 acceptor 1 1 donor 1 2 donor 1 5 acceptor 3 2 3 12 cation 3 3 4 11 cation 6 10 17 18 19 22 23 rings 6 3 4 11 12 13 24 rings 6 5 25 27 28 29 30 rings 6 6 7 14 15 20 21 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0396169C00000002 > 104.9992 > 50.889 > 10764073 3 18192407845241105272 11370993 70 18051966219195684617 114674 6 18335695061483049105 12156800 1 15173538373679049950 12422481 6 17825913058291545537 12788726 201 17906463129902961682 13402501 40 18334572464717306184 13533116 47 18341895229823597005 13726171 33 16879941726427099012 14068700 675 17703509870204422866 14931854 50 18189628141763497814 14955137 171 18052568515835043731 15082195 135 18122881189821183439 15210252 30 17530978968350587660 15420108 30 17912059936520475834 17093844 170 18260267477639451380 18608769 82 17971771109947564379 18681886 176 18271232825209499203 20567600 299 18341896337138909154 20775438 99 18126264553871131255 21860390 5 18342738533155107694 23559900 14 18200592613169759137 35225 105 16975377940354480012 437815 12 18129389206897284134 513532 50 18343291566203395170 550186 83 16443056201458017909 6443956 14 18410014320922169732 9981440 41 17694211575351600146 > 591.59 9.76 5.11 1.89 16.01 1.55 0.27 -0.19 3.47 -5.5 -1.18 -1.27 0.34 2.11 > 1300.913 > 316.4 > 2 5 10 $$$$