58970431 -OEChem-05012417163D 66 69 0 1 0 0 0 0 0999 V2000 -6.7324 -0.0764 2.1442 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9138 -1.2623 2.0266 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8173 0.8918 1.7937 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 3.1096 -0.2422 N 0 0 1 0 0 0 0 0 0 0 0 0 1.3132 -1.6314 1.1457 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 0.7053 0.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 1.8768 0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8746 -0.6302 -2.2408 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 4.1088 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 3.1005 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 1.8085 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 -0.5055 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 -0.4390 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 0.7157 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -1.7307 1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 4.4293 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 3.5927 1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2856 -2.1108 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 3.3714 -1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 0.6894 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 -0.5076 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 -2.1847 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 -1.7133 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 -1.7105 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5497 -1.1455 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7202 -0.4943 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 -3.3134 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7712 -0.3523 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9414 -1.2349 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8926 0.0726 -1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8192 -3.4029 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5762 -2.3637 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0637 -0.3496 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5607 -0.2033 1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1453 -0.6230 -2.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2630 -0.4871 -1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0385 5.0499 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 3.2253 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 3.9419 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0110 -2.5110 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 -0.8131 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 5.0602 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1537 5.0006 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 3.5272 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0275 4.2834 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 3.4951 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 2.6171 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 -3.0931 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 -1.4323 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 3.1433 -2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8907 4.3984 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 2.7049 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 -2.3436 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 1.6275 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 -2.6719 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 -2.6511 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 -4.1303 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5463 -0.4348 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3386 -0.1722 -2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 0.5244 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6278 0.8413 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 -4.2817 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6599 -2.4335 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9288 -0.2417 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2466 -0.7333 -3.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2615 -0.4878 -2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 53 1 0 0 0 0 6 11 1 0 0 0 0 6 13 2 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 26 1 0 0 0 0 8 35 2 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 27 2 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 27 31 1 0 0 0 0 27 57 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 32 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 33 36 2 0 0 0 0 33 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > 58970431 > 1 > 30 117 107 165 24 105 251 217 66 96 273 221 75 226 267 167 132 235 92 215 256 222 230 200 207 81 219 204 78 97 258 164 63 254 89 122 70 131 210 114 94 161 145 250 249 128 64 253 137 84 127 218 186 197 95 240 93 177 101 166 68 113 18 154 214 185 178 72 188 211 116 270 252 59 150 157 191 245 201 180 163 196 83 126 169 135 206 195 170 198 115 146 125 155 238 244 257 248 209 103 62 112 269 144 263 80 143 194 159 142 193 71 189 171 110 49 106 190 130 271 212 175 108 243 138 259 162 168 65 234 134 265 199 121 181 187 61 85 223 247 216 264 237 233 58 52 88 109 262 174 272 37 67 153 158 102 118 224 227 160 225 205 149 266 11 261 57 53 239 192 140 50 229 99 274 19 48 100 173 172 90 213 41 51 151 246 241 124 220 141 16 148 60 156 242 73 182 260 87 136 104 54 40 3 43 17 29 74 12 152 119 268 147 69 8 35 129 98 184 86 123 36 208 21 236 232 1 202 7 77 32 79 203 228 44 20 6 183 33 47 42 82 15 56 46 38 55 23 231 39 139 25 91 179 34 176 27 10 31 76 255 28 111 13 2 26 120 45 133 5 22 4 14 9 > 43 1 -0.34 10 0.41 11 0.48 13 0.41 14 0.31 15 0.37 18 0.14 19 0.27 2 -0.34 20 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.14 26 0.31 27 -0.15 28 -0.14 29 -0.15 3 -0.34 30 0.14 31 -0.15 32 -0.15 33 -0.15 34 1.16 35 0.16 36 -0.15 4 -0.81 5 -0.87 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.62 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.62 8 -0.62 9 0.27 > 9 > 10 1 4 cation 1 5 donor 1 8 acceptor 3 5 6 13 cation 3 6 7 11 cation 3 9 16 17 hydrophobe 6 12 14 20 21 23 24 rings 6 22 25 27 29 31 32 rings 6 6 7 11 12 13 14 rings 6 8 26 28 33 35 36 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0383D13F0000001E > 111.4062 > 50.922 > 10050765 1 18267019647370998103 10299344 5 17775564204389170174 10675989 125 18267308819150974184 11135926 11 18266742570024054152 12107698 1 18272086071969769140 12522641 24 17346305051790892000 12522641 33 18198617930186645544 12677640 9 18056764222137520208 13540713 4 17969508284699493011 14068700 675 18060414677860035106 15021287 119 18271250430569621419 15183329 4 18412543184792137446 15198563 99 18192997007173991812 15400415 2 17617382122857957388 15439362 3 18264767839099058828 15890870 6 18263370356411450964 15927050 60 17980769552085456198 16994733 274 14418136188332227662 18365409 1 17557149393834398089 20775438 99 18195507411190131198 21033648 29 17385994097359278191 21781055 127 16630264549752951371 21792961 116 17895755080670807746 22311459 1 18411699842225568323 23522609 53 17845112751531005609 23559900 14 18339071691846527434 23576562 1 18187076304652099391 24771293 8 18202273724400782744 24771750 20 18117011076958973550 249057 25 17703792531356848769 32027 91 18408602569561945774 3459 83 18342459270091978325 3534868 343 18191596251146764910 394071 54 18339070579824388752 4066623 53 18187640281129175540 5219985 9 18272646801773465906 6669772 16 18265613372141036452 9962374 69 18342165696314182007 > 694.14 20.71 4.74 1.76 10.49 5.56 0.26 -13.28 5.07 -13.37 -0.06 3.15 0.15 -0.51 > 1505.519 > 383.8 > 2 5 10 $$$$