5281613 OpenBabel01122615033D 75 79 0 0 1 0 0 0 0 0999 V2000 3.2702 -0.2044 0.7441 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 -4.5733 0.5158 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 -2.2573 0.5705 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4262 -2.7511 -0.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2511 -0.5841 -0.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 2.1119 0.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8955 2.0141 -0.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5345 -3.9102 1.8553 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 -2.8513 -0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -4.2753 -2.4244 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2325 1.9248 0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 6.0208 -0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3683 5.8230 -0.9137 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9148 -0.8560 0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7804 -1.2319 1.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 -1.3829 0.0052 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1073 -1.6220 0.0435 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8634 -0.3987 -0.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3727 0.8822 0.1997 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8223 -2.9627 1.0581 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6631 -3.3100 1.1385 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3191 -3.0194 -0.3875 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9548 -4.3538 -1.0394 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8467 0.9714 0.1804 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5440 -4.6350 -0.8637 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8247 -2.5431 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 -6.0228 -1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 2.7337 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 2.0296 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.0731 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0802 2.6683 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 4.7142 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.0060 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 4.6540 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 2.5350 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 3.8122 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 1.6439 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6428 0.6121 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 1.8290 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7533 -0.2293 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7845 0.9873 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8241 -0.0417 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8894 -2.0303 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 -1.2563 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4365 -1.8475 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7782 -0.3129 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7527 0.9327 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -1.9702 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 -3.4197 2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 -2.1908 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -5.1548 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 1.0960 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -3.9056 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 -2.6620 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 -3.4684 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -6.1298 -2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3675 -6.8006 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -6.2158 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 -2.5636 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5284 -1.4105 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 2.8104 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 -4.8032 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 -2.9065 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 -5.1686 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 0.9922 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 4.6160 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 4.2904 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3468 6.3585 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8216 0.4521 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6726 2.6048 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6137 1.1365 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6356 -1.6905 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8073 -2.5946 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8526 -1.7618 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0325 -2.6613 -0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 59 1 0 0 0 0 5 18 1 0 0 0 0 5 60 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 19 1 0 0 0 0 7 61 1 0 0 0 0 8 20 1 0 0 0 0 8 62 1 0 0 0 0 9 22 1 0 0 0 0 9 63 1 0 0 0 0 10 23 1 0 0 0 0 10 64 1 0 0 0 0 11 31 1 0 0 0 0 11 35 1 0 0 0 0 12 32 1 0 0 0 0 12 68 1 0 0 0 0 13 34 2 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 40 1 0 0 0 0 15 72 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 16 44 1 6 0 0 0 17 18 1 0 0 0 0 17 45 1 1 0 0 0 18 19 1 0 0 0 0 18 46 1 6 0 0 0 19 24 1 0 0 0 0 19 47 1 1 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 1 0 0 0 21 49 1 1 0 0 0 22 23 1 0 0 0 0 22 50 1 6 0 0 0 23 25 1 0 0 0 0 23 51 1 1 0 0 0 24 52 1 6 0 0 0 25 27 1 0 0 0 0 25 53 1 6 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 65 1 0 0 0 0 30 32 1 0 0 0 0 30 66 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 39 70 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 71 1 0 0 0 0 43 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 M END > 5281613 > 1.4 > 1 230 22 147 93 227 55 149 113 72 152 128 206 52 181 182 252 143 50 64 238 176 69 221 95 272 100 70 124 276 253 269 250 6 111 186 201 121 171 118 188 184 116 80 53 130 35 278 82 75 190 174 47 92 195 203 163 177 266 108 169 103 44 40 16 54 11 166 31 99 76 4 175 256 273 10 96 101 271 132 204 122 85 170 209 148 260 214 24 223 219 136 241 59 212 137 110 87 27 34 119 199 259 194 202 3 160 215 5 144 263 155 197 30 240 73 13 81 205 133 173 49 178 187 220 129 208 26 107 146 198 74 183 90 159 232 84 135 2 254 15 162 20 237 139 145 257 67 98 154 123 161 14 105 164 12 141 45 225 18 131 138 17 192 66 242 140 102 234 127 19 150 57 61 265 231 151 236 36 65 43 222 68 25 60 255 106 91 239 211 109 218 156 9 264 71 112 48 78 104 97 7 167 261 114 157 244 246 274 179 83 229 153 8 217 32 126 180 185 158 251 270 172 79 77 275 117 200 21 63 37 120 134 258 28 189 58 115 279 165 88 168 94 125 249 142 213 224 248 46 226 216 262 41 33 233 62 89 29 191 247 268 243 235 210 207 56 86 193 228 39 245 38 267 51 23 196 277 42 > 56 1 -0.56 10 -0.68 11 -0.16 12 -0.53 13 -0.57 14 -0.36 15 -0.53 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 24 0.56 25 0.28 26 0.28 28 0.08 29 -0.15 3 -0.56 30 -0.15 31 0.08 32 0.08 33 0.09 34 0.47 35 0.05 36 -0.14 37 0.03 38 -0.15 39 -0.15 4 -0.68 40 0.08 41 -0.15 42 0.08 43 0.28 5 -0.68 59 0.4 6 -0.36 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.15 66 0.15 67 0.15 68 0.45 69 0.15 7 -0.68 70 0.15 71 0.15 72 0.45 8 -0.68 9 -0.68 > 9.4 > 26 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 13 acceptor 1 14 acceptor 1 15 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 16 17 18 19 24 rings 6 11 31 33 34 35 36 rings 6 2 20 21 22 23 25 rings 6 28 29 30 31 32 33 rings 6 37 38 39 40 41 42 rings > 43 > 10 > 0 > 0 > 0 > 0 > 1 > 14 > 0050974D00000001 > 147.9017 > 132.12 > 10462674 296 17548696735266037238 11136131 41 17972592187725989826 11227688 84 18196357139924572821 11297010 23 18264750135829655461 11513181 2 17477496768718644732 13383661 66 17844259436445831862 1361 2 18337668719700117753 14068700 686 18267296535185421768 14143925 63 18410302397453382726 14394314 77 18410016490677460033 14415361 349 18055357091829121836 15001296 14 18118109510571115427 15320291 9 17401472144911349190 15320467 1 18410291432143223955 15483637 11 17833267897595903634 15538507 32 18338240465973791084 15781502 589 18338231562538566506 15927050 60 17905895030146920836 15961568 22 18339362955655546999 15968369 26 17688846680500382888 19319366 153 17822007618991539050 19611394 137 18115041804664365211 20028762 73 18343581862984772807 20764821 26 18265883842751885366 21133410 62 18042105631920642719 21792965 11 17467916264185953095 3882209 13 17476320244206253242 463206 1 18409732897854643480 50677037 204 18198889474021912094 5309563 4 18409446947564059065 9961470 85 18051126188349243385 > 796.88 13.67 9.89 1.21 1.31 0.35 0.01 -2.24 0.75 -0.95 3.16 0.7 -1.29 0.91 > 1726.699 > 430.8 > 2 5 10 $$$$