60167890 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 7 7 7 7 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 2 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 14 14 15 16 16 17 17 17 18 19 19 20 20 20 21 21 22 23 23 24 11 13 13 17 38 11 18 22 24 6 8 9 25 7 10 11 12 26 27 28 29 30 31 14 32 15 33 16 15 34 35 18 20 19 36 37 39 21 22 40 41 42 23 43 44 24 45 46 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 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 0.0214 2.2614 -1.5526 4.2151 -1.6015 -2.4327 -2.2264 -0.7924 -2.4399 -3.4326 -1.1941 -3.02 0.9581 -4.2263 -4.02 0.719 2.6143 -0.5675 2.9066 1.754 2.1846 3.9027 2.4768 3.4919 -0.8565 -1.4372 -0.2371 -0.0763 -3.1584 -1.7918 -3.0005 -3.6129 -2.8725 -5.0048 -4.6379 1.8433 3.5223 2.8676 -0.8637 2.6241 1.3746 2.0713 1.3917 4.5043 1.9273 3.7582 1.0156 1.7722 2.2113 -1.6685 -1.1848 -0.8875 0.2626 -2.485 -1.2353 -1.7914 1.2173 0.5089 1.9223 -1.5453 -0.395 2.9859 0.7086 3.0813 -0.5459 3.982 -1.7126 -0.5757 -2.8573 -2.7838 -0.4002 -3.3705 -2.4848 -2.5922 -2.0619 -1.3672 -0.3036 -2.6952 1.4005 -2.2491 -0.2034 0.5444 0.9816 2.5846 3.8796 3.4877 4.6922 4.5616 -1.7427 0.3009 -3.778 -3.6488 0.6129 0.7994 -0.7656 -0.7877 -1.548 -0.341 0.4206 -1.3955 -2.8375 0.0177 0.0692 1.5408 0.265 1.1381 1.8996 -0.581 1.6828 -1.0711 0.9071 -0.9627 1.133 -0.0556 0.3997 -0.5403 -1.7159 -1.3997 -0.4543 -2.2173 -2.8311 -3.7109 -2.9734 -0.5577 2.1458 1.4178 2.772 2.4457 2.2349 0.7834 -1.7442 -1.4076 -1.7057 -0.0897 1.8751 -0.2757 0.5588 -1.1387 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 039616D200000008 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 80.3718 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.732 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 15603133385849588760 11578080 2 16515952744358547637 11582403 64 14116388313586713697 12035758 1 18049177570630839601 12054548 360 18267303141034364466 12160290 23 17760623907426214528 12403259 327 16558750160817276147 12422481 6 18269850739941938001 12553582 1 18408878547196594074 12633257 1 17203323360807263590 12714826 92 18195246616195367088 13533116 47 18197223761978822547 14251757 17 17689380093757703015 14840074 17 18119514686537492840 17138139 8 16543814656779886255 17818456 19 18130240259305092281 1813 80 18334582342968026920 20291156 8 18411141299039760202 20645477 70 17971178477411375801 2255824 54 18119536680563777496 23419403 2 16764252990491291965 23598291 2 18198912585467674597 238 59 17036085696301539239 266924 78 17612583841086042333 35225 105 13026895418514600572 5283178 26 17416690142023240366 6287921 2 18270121365108448770 7097593 13 18200878490735764057 81228 2 17974538374028861841 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 473.98 7.29 4.26 1.88 0.02 2.74 0.57 -5.21 -2.16 -3.11 1.71 1.49 -0.48 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1021.07 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 258.1 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 8 54 4 52 31 60 58 49 30 45 42 27 25 17 7 48 37 38 18 56 44 32 35 20 59 28 51 50 61 3 47 26 29 33 15 57 16 2 34 40 22 55 41 43 13 5 11 23 14 62 53 46 24 19 9 6 36 12 39 1 10 21 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.62 10 -0.15 11 0.62 12 -0.15 13 0.41 14 -0.15 15 -0.15 16 -0.14 17 0.51 18 0.16 19 -0.14 2 -0.87 20 0.14 21 -0.15 22 0.16 23 -0.15 24 0.16 3 -0.62 32 0.15 33 0.15 34 0.15 35 0.15 38 0.4 39 0.15 4 -0.62 43 0.15 44 0.15 45 0.15 46 0.15 5 0.14 6 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 donor 1 4 acceptor 3 1 2 13 cation 3 1 3 11 cation 3 5 8 9 hydrophobe 6 1 3 11 13 16 18 rings 6 4 19 21 22 23 24 rings 6 6 7 10 12 14 15 rings 24 0 0 0 0 0 0 0 1 3