132706 -OEChem-04162413453D 59 62 0 0 0 0 0 0 0999 V2000 -2.6784 0.6621 -1.1886 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2612 -0.6730 -0.4901 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -0.5579 -1.4777 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 0.9784 -1.6946 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 -1.6447 1.9056 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3947 -1.7492 -0.2704 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 -2.6021 1.6385 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 -2.7002 0.3616 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6684 1.7706 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 0.5851 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 2.1971 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1448 -2.8258 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9086 1.8397 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 -1.3303 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 -3.4685 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2045 3.4014 1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 1.6761 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 -4.9889 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9251 3.7837 3.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 2.0471 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 1.1515 -1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -5.6280 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 1.3505 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 1.8844 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5652 1.1513 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 -0.0420 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4517 2.1897 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4031 -0.1969 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8139 2.0347 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 -1.1375 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2894 0.8416 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5144 2.6145 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7372 1.5295 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3026 2.4360 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5648 1.3529 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1651 -3.2059 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5821 -3.1092 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0007 2.0093 -2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3297 2.7141 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0914 -3.2053 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 -3.0632 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2707 3.1729 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9860 4.2568 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 -5.2532 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 -5.4011 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1660 2.9586 3.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5321 4.6479 3.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8717 4.0468 3.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 2.4621 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1821 0.8447 -2.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 -5.2604 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7303 -6.7150 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 -5.4088 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 2.1706 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 3.1271 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 -1.1200 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5043 2.8430 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3501 0.7209 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 -3.2158 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 10 2 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 21 1 0 0 0 0 4 23 2 0 0 0 0 5 7 1 0 0 0 0 5 30 2 0 0 0 0 6 8 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 59 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 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 19 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 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 24 2 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 31 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 132706 > 1 > 1 37 27 251 65 243 260 230 231 144 239 87 248 114 101 47 58 186 146 241 207 229 157 71 171 208 240 263 127 19 235 160 145 166 125 90 7 112 67 137 214 152 188 119 237 184 172 136 141 154 86 187 222 227 60 54 9 168 218 53 159 16 133 200 84 232 215 185 238 29 175 224 196 78 261 23 161 50 170 180 182 12 212 176 82 5 148 120 73 221 79 88 247 129 116 104 173 95 14 164 4 24 254 155 211 66 165 199 61 201 257 163 217 115 123 107 91 158 108 140 138 40 191 68 220 105 128 179 74 32 92 69 258 21 117 223 131 72 121 189 177 17 97 153 162 134 80 135 202 209 256 178 228 111 38 102 216 149 52 205 109 236 203 139 63 259 147 31 192 34 190 195 70 151 206 33 246 143 118 262 219 42 242 43 174 51 35 183 41 156 234 124 142 20 85 233 8 193 103 132 55 122 210 75 167 194 44 28 6 18 94 113 89 99 36 225 46 250 130 11 77 181 76 62 244 25 106 255 96 59 110 49 245 39 13 126 81 213 2 169 57 3 100 150 197 198 252 249 56 22 253 204 30 93 15 26 98 83 226 45 64 48 10 > 32 1 0.31 10 0.01 12 0.18 13 0.4 14 0.34 17 -0.14 2 -0.57 20 -0.15 21 0.16 23 0.31 24 -0.15 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.71 30 0.46 31 -0.15 4 -0.62 49 0.15 5 -0.71 50 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.27 6 -0.23 7 0.57 8 -0.42 9 0.18 > 10 > 10 1 19 hydrophobe 1 22 hydrophobe 1 4 acceptor 3 1 2 10 cation 3 2 3 14 cation 3 5 6 30 cation 5 1 2 3 10 14 rings 5 5 6 7 8 30 rings 6 25 26 27 28 29 31 rings 6 4 17 20 21 23 24 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0002066200000001 > 52.3628 > 53.496 > 10190206 1 16957908234198679828 11513181 2 18272363200857393310 11552529 35 18268705202832480157 12422481 6 17758126899846178537 12633257 1 18266444426173298727 12788726 201 17632294510911778177 14341114 328 18412537704930494660 14347329 18 16271651065982442896 14765038 42 18410018701920778000 14856354 85 18340490066394845844 15484559 13 15298533587081823684 16067690 210 16988272076179477057 16112460 7 18340768118018487227 20775530 9 17755282806456356231 21421861 104 18193841444683264728 23522609 53 18263948642802270412 3633792 109 18264753399672282997 4616759 239 18200578320041111120 463206 1 18188204424244286030 5104073 3 18340475751595901904 5309563 4 17543347610933682631 6086070 43 13901610880343234812 > 598.12 12.88 6.05 1.9 7.78 8.78 -0.73 -8.6 -4.21 -9.39 -3.55 -2.11 -1.21 -4 > 1277.83 > 326.4 > 2 5 10 $$$$