60167891 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 7 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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 19 20 20 21 21 22 23 24 25 25 26 26 26 27 27 28 29 29 30 31 31 31 13 14 44 11 14 11 22 28 30 6 8 9 32 7 10 11 12 33 34 35 36 37 38 16 39 17 40 15 41 42 18 20 21 17 43 45 22 26 23 24 25 23 46 24 47 48 49 50 27 28 51 52 53 29 54 55 30 56 31 57 58 59 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 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 1.6144 2.3846 4.359 -6.4668 1.7555 2.4452 3.1858 0.2276 2.2927 2.3343 3.3171 3.8154 0.7651 2.5375 -0.4972 2.9638 3.7043 3.5613 -2.8589 -0.6616 -1.5137 4.4515 -1.8424 -2.6945 -4.084 3.7271 -4.0893 -5.2884 -5.2819 -6.4328 -7.7309 1.9206 -0.0713 -0.2547 -0.1694 2.0827 3.3774 1.8327 1.7632 4.3967 0.5154 1.2984 2.8773 1.4018 4.1944 0.1162 -1.3945 5.2931 -1.9385 -3.4483 2.9034 4.6594 3.7644 -3.1843 -5.3833 -5.2981 -7.9768 -8.547 -7.6762 3.1093 0.8994 0.2477 0.2983 -1.968 -2.2886 -1.3284 -2.1231 -2.8032 -3.5821 0.0131 -1.6617 2.9999 2.1464 2.2755 -3.9155 -2.9552 2.5155 0.9204 0.9484 2.925 1.5145 0.271 2.2473 0.2174 3.8905 -1.1583 0.8936 -1.8065 -1.0398 -1.7028 -0.9245 -3.1635 -1.7841 -1.5243 -3.8711 -2.6829 -2.4814 -4.3485 -0.9255 4.0102 2.5318 -4.9225 3.847 -3.2149 0.4318 3.9569 1.6961 -0.7523 2.7831 4.1395 3.9914 4.625 -1.7581 1.9617 -2.8784 -2.4472 -0.9735 -2.1957 0.2216 0.3457 -0.8724 -0.2587 -1.5231 -0.2359 0.4534 -1.4226 -2.6988 0.2741 -0.0521 1.6527 1.3881 -0.1467 1.0636 1.4735 2.1627 -0.9951 0.4569 1.4606 0.3631 -1.3273 1.1572 0.0597 0.1418 -1.5343 -0.0604 0.0323 -0.3618 -0.4488 -0.7689 -1.8107 -1.256 -2.3459 -0.5974 -2.5764 -2.7976 -3.6396 -0.2425 2.2031 1.7362 2.2255 1.8709 -0.4407 3.0965 2.0167 0.0433 -1.9883 1.51 -0.5108 -2.2113 -2.1008 -0.7229 -0.0201 0.2008 -0.5276 -0.005 -0.8045 -1.7448 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 039616D300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 108.0111 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.814 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18118955897716135666 11069576 57 18335423426703772382 11963148 33 18121770897504513499 12156800 1 15742112913498015108 12166972 35 17823136722406231827 12655364 74 13100749940712607435 13150687 139 18195546989714840404 1361 2 18191589859496871973 14068700 675 18045210553994404970 14347332 77 18341886391065829217 14400156 147 16697264217998627486 14675020 138 18197485436597603944 15001296 14 17771894207022588479 15003188 105 18409733937036028942 15183329 4 18272373071234888401 15250474 111 18411981343340685577 15264996 154 18410296887095699038 15484559 13 18194411206544755092 16993438 75 17536885742210026850 17134984 74 18265049309611730747 17138139 8 17842836904232021788 17324776 126 17609195880695069755 17492 89 18196651796066444915 18681886 176 18202004326735009648 19026451 147 18335977576116464202 19315092 285 17604695656505005674 19319366 153 18264766739375882420 1979834 28 17489583437976304679 20626108 58 18192423074751616264 21133410 52 18335975377874482194 21703447 108 17845646066669585937 23559900 14 17772197409811607647 3004659 81 18412263921933846665 3680242 22 18339364037913108683 404807 78 17535481635970814779 4280585 95 17692267244305982518 4573279 79 15939744759971316330 463206 1 18271245044522252845 474144 1 18411694400564671310 4756261 7 18194373703422680714 5309563 4 18343865524115992761 57527293 21 17468197740017504946 57527573 199 16327069038035276672 6823239 73 17772202920328566590 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 618.04 13.79 5.21 1.78 29.09 0.11 0.27 -5.29 3 -6.49 -0.06 -2.3 -1.02 -3.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1349.44 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 332.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 32 33 19 128 62 115 44 60 24 64 73 25 119 68 106 67 40 28 109 65 8 10 61 126 75 20 101 117 116 63 39 16 59 51 71 92 70 58 93 50 118 45 110 76 114 54 9 31 127 94 6 83 17 111 21 96 74 105 125 18 79 3 36 72 42 84 82 124 122 108 12 85 89 102 78 53 77 57 56 48 97 30 35 99 91 100 4 52 98 49 69 123 81 80 34 15 95 121 38 5 13 113 47 66 87 120 107 37 11 2 112 43 29 86 55 7 103 27 41 90 46 22 104 88 14 23 26 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.87 10 -0.15 11 0.62 12 -0.15 13 0.51 14 0.41 15 -0.14 16 -0.15 17 -0.15 18 -0.14 2 -0.62 20 -0.15 21 -0.15 22 0.16 23 -0.15 24 -0.15 26 0.14 27 -0.15 28 0.16 29 -0.15 3 -0.62 30 0.17 31 0.14 39 0.15 4 -0.62 40 0.15 43 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 54 0.15 55 0.15 56 0.15 6 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 donor 1 4 acceptor 3 1 2 14 cation 3 2 3 11 cation 3 5 8 9 hydrophobe 6 15 19 20 21 23 24 rings 6 2 3 11 14 18 22 rings 6 4 25 27 28 29 30 rings 6 6 7 10 12 16 17 rings 31 0 0 0 0 0 0 0 1 3