70161421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 17 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 20 21 21 21 22 22 22 23 23 23 24 24 24 27 27 27 28 28 29 30 30 31 32 32 33 34 34 36 36 36 37 37 37 35 26 29 19 25 57 25 31 36 33 37 11 13 17 19 24 26 26 28 12 15 14 16 14 19 21 20 22 18 38 25 39 40 20 23 41 42 43 44 45 46 47 48 49 50 27 51 52 53 54 55 29 30 56 31 32 34 33 58 35 35 59 60 61 62 63 64 65 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -5.9138 0.7121 4.1778 4.5011 4.0545 -1.0418 -5.562 1.9542 2.5371 0.2316 1.033 0.6026 2.1207 1.2972 0.5527 -0.3541 2.6539 -0.8435 3.0101 -0.3957 1.1555 0.995 -1.8554 3.4467 3.7979 1.1644 4.1817 -0.9314 -0.8654 -2.1282 -2.1517 -3.2785 -4.4525 -3.3255 -4.476 -0.8623 -5.7422 -0.705 3.0725 1.949 -0.7926 0.3114 2.0553 0.9786 2.0549 0.7292 0.4767 -1.3566 -2.5556 -2.4511 4.1986 2.9511 4.885 4.7514 3.4976 -1.6345 5.2335 -3.2738 -3.3349 0.0774 -1.6792 -0.8039 -6.704 -5.7518 -4.9498 0.9177 -4.1313 -0.8173 1.4153 2.5303 -0.07 -1.374 0.8648 -2.3457 -1.6077 1.8555 1.686 0.0772 0.5603 2.878 2.5796 0.6649 3.6072 -1.0436 3.7523 0.0114 3.0859 4.5591 -3.5003 1.6294 -2.5265 -3.708 -2.2066 -3.5677 -1.4479 -0.4033 -1.7665 -1.0409 0.3225 0.0038 -0.7266 -0.7175 2.4702 -0.3465 0.7108 4.5624 -0.6847 -0.5253 0.8077 3.3257 2.2372 3.9462 5.4429 4.8786 4.0943 -3.2781 -4.4074 -4.542 -2.8142 -3.9283 -4.2454 2.0595 -2.5757 1.1368 -0.3776 -0.4747 -1.8114 -1.0307 0.3701 -1.0076 -1.1384 -0.0845 1.4984 -2.6193 -0.6905 -2.106 0.7752 -0.0576 0.7556 0.2038 0.1982 1.5159 1.0498 2.0406 -0.6276 2.0371 -1.3106 1.2226 1.1166 -0.089 3.4063 -2.0392 1.7687 0.826 -1.4792 0.3213 -0.4819 -0.2395 -0.4518 -0.4625 -1.3868 0.2592 0.0564 -1.5893 -0.8678 -3.3586 2.0282 3.0597 -1.3189 -2.1377 -0.6981 3.448 3.7235 4.1365 -2.1085 -2.6726 -2.4815 2.1787 0.9893 2.5618 1.5939 1.1822 -0.3934 -0.7584 -1.3066 -0.7962 -2.7238 0.9869 -2.3104 -3.7954 -4.0422 -3.2285 2.4434 1.9064 2.7254 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042E940D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.707 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.973 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18117847813554922887 10190206 1 18265359294950865004 11421498 54 18336558195465237393 11513181 2 16407851806489881199 12035759 4 18334867108559436910 12156800 1 17625286133332365406 12422481 6 17558834983929742467 12788726 201 18272097084255970460 140371 6 18193558869768080491 150020 26 18337383937740916483 151778 21 18262799717416263455 20465049 17 18121233227105422219 20600515 1 18052514850203264792 20764821 26 18195499658235578223 21133410 90 16269642237786825721 23559900 14 18261941956797800655 35225 105 17483078619458784385 469060 322 17685494247993504826 513532 50 17631720690099997181 5265222 85 17682699658903185060 6086070 43 18271796982849603207 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 722.87 8.87 5.62 2.65 8.74 1.19 0.18 -3.7 0.52 -2.41 -0.8 -0.35 1.28 -1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1550.375 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 407.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 228 238 200 233 111 193 86 157 232 58 32 100 196 9 125 39 128 241 153 35 223 83 95 27 182 6 227 76 85 3 179 144 97 40 93 91 136 174 28 33 202 155 234 176 21 156 18 159 230 191 55 149 14 188 123 120 67 133 24 199 201 92 4 114 72 62 158 142 190 178 113 197 17 52 118 74 103 146 134 162 71 98 145 215 54 161 16 143 207 151 211 160 216 171 102 205 99 131 195 209 152 5 70 189 90 38 229 177 186 26 226 194 180 116 163 221 42 37 75 84 108 89 167 242 68 132 165 217 121 109 117 77 181 80 60 41 185 82 49 170 183 173 110 45 48 147 126 19 139 2 235 112 184 122 7 79 101 104 220 107 78 47 129 219 81 222 187 210 94 208 23 154 46 57 236 56 203 8 127 59 172 105 166 218 164 168 87 124 237 150 15 12 44 192 213 11 198 231 63 61 138 119 20 137 214 240 69 141 212 106 204 43 206 65 30 51 96 130 31 22 224 239 88 50 148 115 34 169 140 175 66 25 64 53 36 73 10 29 13 225 135 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.18 10 -0.57 11 -0.15 13 -0.24 14 -0.18 15 -0.14 16 -0.15 17 0.32 18 -0.14 19 0.71 2 -0.08 20 -0.15 21 0.18 22 0.14 23 0.14 24 0.3 25 0.66 26 0.44 28 0.17 29 -0.11 3 -0.57 30 0.05 31 0.08 32 -0.15 33 0.08 34 -0.15 35 0.18 36 0.28 37 0.28 38 0.15 4 -0.65 41 0.15 5 -0.57 56 0.15 57 0.5 58 0.15 59 0.15 6 -0.36 7 -0.36 8 0.05 9 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 3 4 5 25 anion 5 2 10 26 28 29 rings 5 8 11 12 13 14 rings 6 11 12 15 16 18 20 rings 6 30 31 32 33 34 35 rings 37 0 0 0 0 0 0 0 1 1