67927913 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 66 16 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 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 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 19 19 20 20 21 21 22 22 22 23 23 24 24 25 27 27 28 28 28 29 29 29 30 31 31 31 15 16 26 6 7 8 11 13 14 23 26 59 9 34 35 10 32 33 11 36 37 10 38 39 40 41 12 42 43 44 45 15 17 16 18 21 24 20 46 27 48 22 23 29 47 25 26 25 49 28 50 51 52 53 30 54 55 30 56 31 57 58 60 61 62 63 64 65 66 1 1 2 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 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 2 1 1 1 1 1 1 1 1 1 1 1 11 4 8 12 42 1 1 19 22 23 29 47 3 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 66 3.4589 -3.2247 0.593 2.169 -2.9212 1.6048 0.1204 1.1174 0.9744 -0.0037 1.6367 0.5619 1.2629 3.5331 1.7269 4.2221 -0.1346 4.2521 -4.7746 -1.0274 0.8239 -6.2797 -4.316 5.573 -0.5477 -2.46 5.5932 -7.1815 -3.9552 6.2553 -8.6528 -0.8385 0.8466 2.5466 1.8137 0.3289 1.8998 0.4315 1.7299 0.229 -1.0222 2.4326 -0.4665 0.648 0.7143 -0.5707 -4.5765 3.8145 1.1814 -6.4948 -6.5285 -4.8947 -4.4618 6.1093 -1.2206 6.117 -6.9743 -6.9935 -2.2756 -4.0699 -2.8891 -4.2783 7.298 -9.2807 -8.9109 -8.8955 -3.1396 -2.8171 3.0661 -0.3161 -0.8726 3.9023 3.8529 1.7689 5.2868 5.2532 0.9574 0.6626 -1.3998 -0.3466 -2.7255 -1.568 -1.2036 0.8313 0.3902 -2.2707 -3.796 0.7263 -0.5006 -1.5929 -3.5685 -2.0213 0.8006 -0.5096 1.6847 -0.4126 -0.1222 3.4899 3.8586 3.9156 3.6065 1.2432 1.905 5.4902 6.069 6.0203 5.4349 1.4905 0.8901 -0.2928 1.396 -0.2265 -0.1525 1.8199 -4.8213 1.3503 1.3284 -1.4278 0.0165 -2.5352 -4.4163 1.7279 -1.1468 -1.1038 -0.2856 2.2636 1.4788 2.3143 -0.4419 -1.0183 0.4477 0.4878 0.1973 -0.547 0.0779 0.3695 0.6792 0.7233 -1.0608 -0.3224 0.6915 -0.4788 0.8712 1.9149 0.2477 -0.0163 0.1377 -0.1522 0.1946 -0.3154 -0.4128 0.0625 0.0098 -0.3866 0.7518 -0.5421 -0.0267 0.0262 -0.7074 -0.3533 -0.4669 -0.8176 -0.3487 -1.444 -1.8838 0.1603 1.7557 -0.8668 -1.0776 1.622 0.5656 -1.2243 -0.1159 1.4051 1.6224 2.4443 2.7232 0.065 -1.3475 -0.2373 -0.0618 0.4905 -1.2699 0.7862 1.7068 -0.6356 -0.122 -0.9209 -1.2204 0.5462 1.1945 0.4558 -0.6087 -1.303 -1.1186 -0.3234 -1.247 0.5273 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C7F6900000032 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.0929 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.776 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18266476317138856724 10439779 11 18412255134631563825 10483366 6 18410581677976091532 10675989 125 18408045092066642578 11273773 38 18335424628893857764 11513181 2 17839463636838687462 12166972 35 18273212006864234257 12788726 201 18261956224705077394 13402501 40 18334012770554622431 14068700 675 18131913741519312657 14117953 113 18411989079125178244 14363568 33 18336278936728438537 14415360 78 18191290787785286365 14681490 219 18337671897843943613 14790565 3 18409738343898937916 14849402 71 18410859871972366725 15081414 286 18341346529838479594 15210252 30 18260552268599862100 15320467 1 18410292514881723157 15439362 3 18122905592670909129 15483637 11 17904763276363132029 1601671 61 18410292519176515146 16087824 20 18410859832531995861 16988056 13 18339073899523495101 18335252 114 18410567388941631895 18608769 82 18336269028972492779 18681886 176 18341044198869838435 19611394 137 18041859401709469731 21049683 271 18334299764406702733 21133410 127 17538557017755718781 21285901 2 17987525814429953390 23559900 14 18338512041160913675 23576562 1 18267868461736296535 24771293 8 18057021696867394792 3178227 256 18337685182562828035 335352 9 18410862032447081190 350125 39 18411419544697462379 4066623 53 18198356056675406830 53794403 172 18264767852073508197 5776283 40 18263933300640388292 58260988 393 14635142400238786511 9961470 85 18123464153826604281 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621 14.7 6.34 0.96 25.48 8.19 -0.21 -4.48 4.35 -2.74 -0.06 -0.18 0.4 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1297.736 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 50 35 90 62 26 86 95 30 8 84 27 44 91 89 12 75 48 77 96 32 14 56 24 42 67 39 97 82 34 93 94 81 103 57 69 13 61 60 11 54 31 46 47 88 66 79 83 73 59 43 65 40 102 20 52 53 17 4 45 21 100 37 72 7 68 80 64 71 38 58 51 63 15 41 18 22 78 76 98 87 29 92 99 74 19 70 33 1 36 3 55 2 9 6 101 85 23 49 5 28 10 16 25 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 2 -0.57 20 0.09 21 -0.15 23 0.3 24 -0.15 25 -0.15 26 0.54 27 -0.15 3 -0.81 30 -0.15 4 -0.57 46 0.15 48 0.15 49 0.15 5 -0.73 54 0.15 55 0.15 56 0.15 59 0.37 6 0.27 63 0.15 7 0.27 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 29 hydrophobe 1 3 cation 1 31 hydrophobe 1 4 cation 1 5 donor 5 3 6 7 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 20 21 25 rings 6 14 16 18 24 27 30 rings 31 2 1 1 0 0 0 0 1 2