6440937 -OEChem-10081923233D 62 62 0 0 0 0 0 0 0999 V2000 -2.1378 -0.5450 -1.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3127 -2.2605 0.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5965 -0.6406 -1.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6827 -3.9149 1.6158 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5104 0.7221 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 2.1935 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.2109 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 -2.2971 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 -2.3499 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 3.0376 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 3.1839 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 -1.3013 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 2.4442 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 -3.1653 0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 2.4460 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 0.1282 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 -1.4088 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9762 3.5452 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1373 -3.1632 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 -1.4135 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 -2.2314 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0826 -4.1192 1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 2.5052 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 3.4010 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9178 4.5083 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5236 3.4063 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5393 -1.1556 -2.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 -1.3445 1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5877 0.6377 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 0.3982 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7387 2.7861 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3257 2.5411 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 -2.1242 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 -3.2771 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 2.8388 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0136 4.2545 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0426 -1.5129 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.0846 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 2.7977 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 1.3879 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 0.7872 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 -0.7500 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8716 0.6440 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 4.4289 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7257 2.7837 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 3.8699 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 -5.1532 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 -4.0135 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 -3.9524 2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4015 1.7389 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2306 5.4663 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8742 4.6340 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5094 4.3338 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6513 2.5729 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2944 3.3162 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6885 4.3359 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6753 -1.4499 -3.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 -2.0239 -2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -0.4254 -3.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1337 -1.5159 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5438 -0.3134 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7494 -1.4836 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 2 21 1 0 0 0 0 2 28 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 12 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 M END > 6440937 > 1 > 2 200 209 242 54 260 262 84 99 4 124 217 153 220 191 248 137 24 31 225 237 213 168 117 271 80 147 143 210 101 176 195 123 243 164 247 28 263 48 171 75 131 255 52 65 32 198 115 240 229 276 140 234 9 214 193 227 174 57 61 133 172 78 114 266 258 265 89 250 267 12 73 160 231 98 82 178 175 33 92 145 138 60 170 53 208 35 236 95 169 241 125 49 270 27 166 15 222 261 228 272 211 83 44 132 36 64 155 126 188 79 156 221 219 8 19 110 186 11 107 77 254 259 239 55 235 6 253 88 201 17 159 71 223 212 245 129 20 196 127 274 252 120 21 206 70 215 1 232 66 269 163 29 205 249 7 69 230 18 257 30 90 154 216 63 13 275 94 141 204 72 102 165 152 87 189 167 136 104 46 150 264 177 238 3 81 58 226 183 22 246 85 118 149 112 146 26 111 233 134 203 256 121 91 224 180 93 197 148 37 173 5 45 86 199 62 41 142 144 34 116 185 122 50 67 179 192 151 135 251 113 207 139 182 202 187 38 273 23 16 157 161 268 39 218 96 97 51 158 130 106 74 194 190 103 128 76 42 181 56 244 184 59 40 162 109 108 68 25 119 105 10 47 100 43 14 > 31 1 -0.36 10 -0.28 11 0.14 12 -0.29 13 -0.29 14 -0.12 15 0.14 16 0.14 17 0.54 18 0.14 19 0.54 2 -0.36 20 0.09 21 0.09 22 0.14 23 -0.29 24 -0.28 25 0.14 26 0.14 27 0.28 28 0.28 3 -0.57 37 0.15 38 0.15 4 -0.57 5 0.14 50 0.15 6 0.14 7 -0.28 8 0.28 9 -0.12 > 10 > 10 1 1 acceptor 1 16 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 24 25 26 hydrophobe 4 10 11 15 23 hydrophobe 4 5 6 7 13 hydrophobe 6 9 14 17 19 20 21 rings > 28 > 0 > 0 > 2 > 0 > 0 > 1 > 5 > 006247E900000002 > 56.6858 > 50.788 > 10316853 100 18339372846717199657 10675989 125 17980727688633638221 1100329 8 18050846616037867202 12156800 1 16402049924322491156 12422481 6 18056509281578514305 12553582 1 17693090082103041972 12633257 1 17829593312936029914 12788726 201 18198332064930204648 13122387 1 18340769252111516208 13140716 1 17833264599498922138 1361 2 18193840340892877545 14363568 33 16389312408458556016 14725015 67 18267572679711521042 151778 21 16176797726904210297 19930381 70 15528831374265964626 20764821 26 18409735070870621081 23558518 356 18412256268181189276 3052486 1 18410579483580443892 3298306 158 18195245503694193153 338550 245 18410300236964142849 > 552.75 7.49 7.06 1.75 6.32 0.29 -0.94 -5.62 1.24 -0.74 2.1 0.24 1.07 -0.58 > 1109.632 > 325.3 > 2 5 10 $$$$