57617808 -OEChem-04262422513D 60 62 0 1 0 0 0 0 0999 V2000 3.9245 1.2325 0.9144 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 -1.9400 0.5860 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 -1.4441 1.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 -2.9120 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 3.0792 1.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 -0.6269 -0.4831 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.7096 1.7904 -0.5701 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5059 0.9825 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 -0.3877 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 -0.5778 -1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 0.6164 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 0.9810 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 2.1597 -1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 1.5103 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9657 0.7070 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0731 0.8938 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1218 2.0011 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 2.0646 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 2.6793 1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 -2.6147 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 2.9573 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8388 0.0539 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4580 -0.2881 -1.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4477 1.0215 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 2.3501 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 -2.5145 1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -3.2508 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9349 -3.0505 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -3.7869 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 -3.6867 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4314 -1.1849 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 -0.5410 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 0.1976 -2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 -1.5196 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4185 0.1643 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4962 0.8496 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 1.9248 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4923 2.0315 -2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0064 2.2626 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 3.1116 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 0.1633 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5114 2.7094 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2041 2.4897 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 3.3929 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 3.8772 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8087 -0.2488 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4612 -0.8459 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1616 0.7397 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 -0.6162 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0852 -1.1867 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 0.1597 -2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8448 1.7123 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5793 1.4871 -2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0592 0.1127 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 1.2904 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3716 -2.0218 2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5213 -3.3356 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6277 -2.9705 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 -4.2810 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 -4.1023 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 20 1 0 0 0 0 5 25 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 17 1 0 0 0 0 7 25 1 0 0 0 0 7 55 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 57617808 > 0.8 > 3 68 225 54 214 163 232 81 246 90 255 110 157 160 15 240 112 263 215 189 209 213 123 167 5 161 206 198 234 242 130 156 197 212 175 78 168 251 237 166 230 211 250 186 188 7 40 65 179 244 38 150 119 63 145 66 80 185 254 259 26 210 138 39 243 205 239 129 233 96 140 50 69 89 220 222 147 114 164 10 241 217 76 125 204 228 155 177 71 158 227 133 256 182 99 67 219 60 135 101 37 258 207 11 191 180 253 56 95 181 100 92 32 236 115 174 226 162 196 91 128 248 88 61 14 74 172 132 106 72 148 165 178 41 113 121 218 126 221 77 86 107 247 223 93 109 52 58 8 208 45 173 200 87 143 183 1 151 252 48 29 118 31 34 49 216 16 24 201 257 2 9 122 153 229 144 224 199 28 47 53 55 19 33 159 57 202 169 260 70 51 176 17 111 192 27 22 6 195 127 73 120 154 238 141 117 262 137 30 85 149 104 136 97 64 187 190 42 249 124 98 75 79 44 43 245 134 83 193 62 18 152 102 231 235 170 171 108 105 59 36 142 12 116 13 21 94 261 4 146 84 35 131 194 82 23 20 184 103 203 139 25 46 > 32 1 -0.33 10 0.36 11 0.2 14 0.1 16 -0.15 17 0.3 18 0.09 19 -0.15 2 1.45 20 -0.01 21 -0.15 25 0.54 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 4 -0.65 41 0.15 44 0.15 45 0.15 5 -0.57 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.69 60 0.15 7 -0.73 8 0.23 > 7 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 8 12 13 hydrophobe 4 15 22 23 24 hydrophobe 6 11 14 16 18 19 21 rings 6 20 26 27 28 29 30 rings 7 1 6 8 9 10 11 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 036F2D9000000003 > 95.2589 > 45.694 > 10675989 125 17613149677432066261 108634 29 18342182184703648222 1100329 8 18192715540840319978 11285246 1 16979593484862451582 12156800 1 18193814145833767176 12293681 25 17773344329546775782 12788726 201 18202283563575180809 13122387 1 18339068398271256035 13140716 1 18054215806985440816 13402501 40 18339368569135078667 13617811 41 18186794795489996429 14251757 5 18337960111402633351 14363568 33 16822798122972259409 14931854 50 18412255121883513501 15537594 2 18344144783364118205 17138139 8 18270943735571212135 17492 54 18408323268107400603 17909252 39 17417812790607911916 18608769 82 18189341341692244083 19319366 153 18336257964508809231 20764821 26 18122907791904219421 20775438 99 18129923642288975679 21304303 94 18412825755048143084 21344244 181 18130799927233579847 21796203 349 16971431767136493291 22393880 68 18196934366196525877 23419403 2 17202487882736647360 238 59 18190747436110449715 238918 7 17265231637654873225 3052486 1 18189330350316480432 3493558 16 16886113453050887012 404807 78 17750525142797334187 437795 51 18410299104078486199 4409770 3 18339657736155571334 484989 97 18337686285926486294 508706 21 18191864737725361211 5171179 24 17696752529448841488 > 597.51 10.68 4.94 1.67 4.52 3.49 -0.1 -6 -5.46 2.53 1.28 -0.27 -0.05 0.35 > 1230.275 > 344.3 > 2 5 10 $$$$