71022017 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 67 17 8 8 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 7 7 8 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 20 20 20 21 21 22 22 23 23 24 24 26 27 27 29 30 30 31 32 32 32 33 33 33 34 34 34 35 35 35 25 13 14 15 53 19 26 33 28 32 29 34 28 11 12 19 11 15 17 18 36 37 16 22 16 21 38 19 20 39 40 41 23 42 43 44 45 46 47 28 48 49 26 27 24 50 25 51 25 52 29 30 54 31 31 55 56 35 57 58 59 60 61 62 63 64 65 66 67 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 2 16 21 38 3 1 14 2 19 20 39 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 66 67 0.1379 -0.4811 4.5395 2.336 -2.7336 -2.4964 -4.715 -1.3575 2.593 4.599 4.0498 2 0.0256 0.3925 4.0245 0.7223 4.2486 6.1352 1.8535 -0.1696 -1.0829 2.7006 0.1562 2.1292 0.8529 -2.411 -0.7575 -1.3789 -3.4137 -1.7602 -3.0884 -3.7377 -3.3653 -5.677 -4.8705 4.5463 4.347 0.7753 0.3593 4.2855 2.9359 4.5619 4.7732 3.1836 6.5668 6.5895 6.4383 0.5655 -0.4356 3.675 -0.828 2.6872 4.1463 0.2733 -1.5056 -3.8131 -3.7351 -3.8635 -2.9789 -3.1602 -4.444 -6.6563 -5.5067 -5.7273 -4.8813 -4.7478 -5.8355 3.1046 -0.9794 0.8141 -2.542 -0.0401 -3.2396 1.7066 -4.3848 -0.8364 0.1767 -0.8484 0.1517 0.3565 -1.9768 -0.1053 0.7002 1.6121 0.0453 -1.8082 -3.3186 1.3027 0.5937 1.598 1.5046 1.9946 1.0571 2.4262 -3.7269 1.9349 3.3039 3.0583 -3.5439 0.1933 2.6534 -2.9381 -0.7542 -1.8513 0.4143 -1.964 -1.1161 -0.0026 1.8085 2.344 1.8346 0.2199 0.768 -0.9568 -4.1241 -3.3006 0.2097 2.0234 1.8069 0.5834 2.632 4.1788 3.783 -3.1252 -4.6309 -0.5416 1.1939 0.0404 2.3161 3.6452 2.6776 -3.3443 -1.8551 -3.1438 -4.0443 0.4552 3.2133 1.2703 -0.2137 0.2376 0.6086 -1.4099 -0.2927 0.851 -0.1678 -1.1529 0.4384 -0.0386 2.2573 -0.8745 0.4138 0.8831 0.4043 0.424 0.8777 -2.2908 -1.7989 -3.1778 -2.9398 0.5293 1.6379 -0.3788 0.941 2.0495 1.701 -0.4066 -1.4704 1.0699 0.3941 -1.1358 0.1699 1.2395 -1.1361 2.5891 2.2728 -0.6163 1.0404 0.5206 -0.1092 1.5699 1.2067 0.3037 1.4885 -2.5704 -1.627 -4.0603 4.0722 1.9143 2.6407 2.0556 -1.4191 -0.4629 -2.1827 -1.866 -1.3757 0.7145 0.6375 2.1638 1.411 0.4889 -0.0774 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043BB5C100000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 131.8691 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.858 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 15450883688053724302 10165383 225 18337959970591729210 11513181 2 17988639636535962231 11582403 64 17273965849036173788 12160290 23 17980799139513745931 12422481 6 17607240961398641716 12633257 1 18335972109208600216 12788726 201 18050026659177828511 12977781 61 17345493538578198270 13583140 156 17275386521702815702 13965767 371 17974009449042995816 14068700 675 18120650499144263566 14840074 17 17894922793497128148 15219462 58 18059561474380896014 15297060 5 18128277626010583186 15420108 30 18191871128029561962 17349148 13 18113901593229145978 17980427 26 17554882179608887820 18681886 176 18119280344183663924 1979834 28 18046080267559930761 20642791 105 18335982051920473583 20739085 24 17756444672080952551 20764821 26 18125443257396948851 2132832 1 18189617331103570132 21756936 100 17702358751267613040 22149856 69 17980795691641899977 23419403 2 17185544498467448102 23557571 272 18130237063406032246 23559900 14 16411546203976887325 244849 19 17489322862589765246 25147074 1 17969234489297861092 392239 28 18343302608194860115 4066623 53 17908405194424679215 469060 322 17749378274295551970 5080951 261 18122591000134704798 5951187 136 16049010759032646848 6287921 2 17691427217205836379 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 676.09 9.61 5.05 3.04 1.63 4.31 2.05 -1.08 -5.69 -6.54 0.88 2.24 -3.62 -2.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1418.427 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 382.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 5 60 56 22 53 61 27 37 39 7 48 18 58 40 19 15 49 35 57 12 29 16 44 41 23 33 10 31 50 52 8 26 54 62 30 32 21 59 36 51 46 63 47 45 55 28 6 20 38 24 9 43 17 25 34 42 3 13 14 1 4 2 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.18 11 0.3 12 0.12 13 0.57 14 0.34 15 0.28 16 -0.14 19 0.57 2 -0.56 20 0.06 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 0.08 27 -0.15 28 0.66 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.28 33 0.28 34 0.28 4 -0.57 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 6 -0.43 7 -0.36 8 -0.57 9 -0.48 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 3 10 17 18 hydrophobe 6 12 16 22 23 24 25 rings 6 21 26 27 29 30 31 rings 7 2 9 12 13 14 16 19 rings 35 2 1 1 0 0 0 0 1 2