70628497 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 14 23 45 23 5 6 24 25 9 10 26 7 27 28 8 29 30 11 12 31 32 33 34 35 36 13 14 15 37 16 38 17 16 39 40 18 19 20 41 21 42 22 43 22 44 23 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 1.2538 -4.4738 -5.3775 0.7721 -0.1062 1.3553 2.2478 2.7695 -0.6278 -1.2839 2.19 3.8502 2.691 1.0605 4.3514 3.7717 -0.3549 -0.633 -1.3995 -1.9555 -2.7221 -3.0001 -4.3789 0.1881 1.5975 0.4957 1.9296 0.5469 3.1077 1.7133 -1.2207 0.2043 -1.258 -0.9573 -1.9861 -1.836 4.3109 2.2481 5.1927 4.1619 0.1516 -1.2105 -2.1272 -3.5219 -5.4075 -1.6781 -0.6844 -1.0959 3.3064 4.2194 2.1098 1.2218 -0.0028 5.4365 3.4201 -1.255 0.132 -2.3724 -1.4242 -0.9854 -2.2376 -1.3033 -1.0189 -1.4755 -0.9068 -1.3635 -1.0791 -0.9631 2.9421 3.8992 4.5859 2.4744 1.4965 1.8113 0.9528 6.0854 6.0286 5.1338 2.6778 4.0823 2.9044 1.102 -3.3538 -0.8805 -3.1075 -0.8821 -1.6974 -0.6844 -1.5012 -0.6083 -2.3641 1.9257 -0.119 -0.6539 0.2226 0.1082 -0.7679 -0.0592 -0.5427 0.7859 -0.2629 0.8124 0.405 -1.167 1.4802 1.2764 -0.7081 0.629 -1.6163 1.0576 -1.1876 0.1494 0.5964 -1.5088 -1.068 1.0638 0.9691 0.5114 -1.1148 -1.6857 0.1103 -0.9377 -1.3858 1.5201 1.3049 -0.0072 0.9804 0.2547 2.1589 1.7965 1.3669 -2.6631 2.1071 -1.9107 2.2168 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435B49100000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 66.6316 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.681 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17614247024226818984 104564 63 18340487768861232652 10688039 33 18261388927707077981 108634 29 17979632338638650749 1100329 8 17761491791995315640 11370993 70 17331950634863241832 11578080 2 17054376901759687586 11582403 64 15013645086333399804 11640471 11 17700418262613563574 12293681 4 18120921829328950701 12403259 327 18114752636799482755 12422481 6 18056773026650632649 12553582 1 18411417345304201236 12633257 1 18188482596560406098 12788726 201 18262244326520971688 13134695 92 18336253647802386852 13583140 156 18117565252352925955 13965767 371 17846215536203403082 14866123 147 17109019133188069074 15338160 23 18194096557841504280 15420108 30 17771898596167967260 17980427 23 17702369844160680094 18785283 64 18048040963058791225 19734167 9 17698731298334140360 21041028 32 18335696114066372142 21197605 99 17982442694981780573 21304304 249 17615684038363332376 21344244 78 18338221743482854346 21665062 11 18339082691363111422 23559900 14 15719393962110155087 3052486 1 18119830031230270996 3383291 50 15600603404540395723 345986 75 17823955884554585218 3886686 26 16539853104149441464 474 4 18051975011125270123 5283268 108 18339654342735528282 5312544 6 17548413061160498191 5939293 188 18268154347296091148 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 455.72 7.66 5.3 1.56 3.83 11.81 0.26 -6.46 -3.75 1.27 0.5 0.12 -0.86 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 960.881 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 256 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 72 58 82 32 77 80 52 30 81 73 31 25 70 33 75 76 23 17 40 57 10 27 47 71 67 62 26 79 42 36 41 56 66 78 55 34 63 68 4 8 53 69 50 13 48 43 37 12 54 14 38 64 3 7 28 20 65 24 51 6 60 35 44 29 59 19 45 74 22 15 39 16 1 46 49 21 61 9 11 18 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.57 11 0.09 12 -0.15 13 -0.15 14 0.4 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.09 23 0.63 3 -0.57 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 7 0.14 8 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 3 5 9 10 hydrophobe 4 4 5 6 7 hydrophobe 6 17 18 19 20 21 22 rings 6 8 11 12 13 15 16 rings 23 0 0 0 0 0 0 0 1 1