69161554 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 8 8 8 8 8 8 8 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 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 21 21 21 22 22 22 23 23 23 8 26 11 17 12 18 10 11 12 16 23 9 11 12 10 24 25 13 14 15 16 27 19 28 20 21 29 30 22 31 32 20 33 34 35 36 37 38 39 40 41 42 43 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 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 -1.353 -2.2877 -3.1992 0.9785 -1.8416 -3.342 5.7162 -1.6179 -0.3837 0.9179 -1.9152 -2.8122 2.1654 3.3717 2.1262 4.5389 -2.6116 -4.3151 3.2933 4.4998 -3.001 -4.6126 5.6848 -0.2393 -0.5583 -0.9992 3.3579 1.2129 -3.4476 -1.7402 -4.074 -5.1884 3.2636 5.4056 -2.1811 -3.8597 -3.256 -4.8369 -3.7417 -5.4628 5.0587 5.3947 6.7059 -0.5116 -1.2145 1.1211 -1.3499 -2.583 1.1738 -0.3901 -0.1714 0.5719 -0.2234 -1.4707 0.7791 0.403 -0.2955 1.688 0.2908 -2.3618 2.0128 2.274 1.5757 -1.9077 2.2887 -1.6994 1.4914 0.8387 0.2737 -1.2915 2.2705 -2.8992 -3.0235 2.9507 1.5521 3.2745 2.0378 -1.3523 -1.2295 -2.7617 1.357 2.7327 2.9684 -2.3785 -1.6748 -2.0926 -2.4435 0.9479 0.1365 -1.1023 -0.8487 -2.1594 0.294 -1.084 -0.5422 -0.6161 -0.3398 -1.1273 -0.0928 -0.1447 0.449 0.3449 1.7391 0.2241 0.9389 0.8866 3.1299 1.6826 -0.2725 -1.124 0.507 -2.8951 -0.5733 0.5095 1.2778 1.7963 -0.2884 -0.2509 1.3606 1.2694 3.5972 3.087 3.7635 2.2125 2.1759 1.7869 0.3162 -1.3285 -0.2322 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041F525200000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 53.3726 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.546 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 144 18410014334081059992 11405975 8 18410287026118799160 11552529 35 18189054372555257970 12633257 1 18336531730045161848 13135754 10 17531544173141195027 13583140 156 18337104670250593682 14289901 80 18194956577170003376 15238133 3 18269849635428811548 15295992 7 18343586243603664025 17844677 252 18269838769535780564 20645477 70 18130494298135743110 20775530 9 12109509340658785961 21065198 57 18270955851705758068 2306618 200 16845288401743500807 2838139 119 17774716447134180801 312423 11 17169281522959278190 474 4 18059010567320840765 484985 159 16660922283519409323 4921388 177 17385999598373893570 5104073 3 18336254735178316336 53917941 68 14117248209042014355 59755656 520 18335693906917386525 602551 16 17385442159158730618 633830 44 18337098043321797324 90127 26 18343022229062660536 9981440 41 18130496483746660187 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 432.24 11.17 2.71 2.04 10.76 0.38 -0.54 -2.25 -3.51 -2.04 -1.29 -3.03 0.72 1.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 886.327 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 247.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 5 47 26 52 48 41 65 77 84 53 76 8 22 82 59 33 19 12 6 20 69 62 39 85 46 25 32 37 43 86 57 70 11 21 91 10 36 24 44 51 63 7 87 9 60 61 28 66 42 58 71 1 90 55 56 68 16 49 23 54 79 45 29 34 67 64 78 83 17 72 73 18 75 88 3 38 30 14 50 80 15 81 40 27 74 13 35 31 89 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.68 10 0.42 11 0.66 12 0.66 13 0.09 14 -0.15 15 -0.15 16 0.08 17 0.28 18 0.28 19 -0.15 2 -0.43 20 -0.15 23 0.28 26 0.4 27 0.15 28 0.15 3 -0.43 33 0.15 34 0.15 4 -0.57 5 -0.57 6 -0.57 7 -0.36 8 0.4 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 1 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 13 14 15 16 19 20 rings 23 0 0 0 0 0 0 0 1 2