71020546 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 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 2 2 3 4 5 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 18 19 19 20 20 21 21 21 22 22 22 8 9 11 18 16 17 18 23 39 23 12 13 11 24 25 14 15 16 26 27 14 28 15 29 30 31 17 21 19 20 32 22 23 33 34 35 36 37 38 1 1 1 1 2 2 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 19 18 32 20 22 23 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 0.2001 -2.5981 6.4869 6.9254 -4.2944 -7.6184 -6.6499 1.5699 -0.4578 4.359 -1.7867 2.291 2.2433 3.6855 3.6379 5.8129 6.6227 -3.829 -4.5007 -5.8329 7.006 -6.5597 -6.7129 0.1245 -0.627 -2.2993 -1.6225 1.7712 1.7201 4.2135 4.143 -3.8517 6.1106 7.549 7.6539 -7.1805 -5.8594 -7.2019 -8.2019 0.175 0.3481 1.1309 -0.6793 0.6988 -0.5527 1.2154 0.1932 1.4356 0.2298 1.3229 -0.8191 1.2238 -0.8008 1.2421 0.248 -0.8339 0.1418 -0.9046 -0.9926 -2.0073 -2.028 0.0129 2.2196 1.7051 2.2912 0.9954 -1.6239 2.0151 -1.6045 2.0506 -1.615 -2.4876 -2.7344 -1.6754 -2.659 -2.6802 -1.5491 0.1163 -0.1448 -0.1264 -0.7793 1.6106 1.398 0.9373 -0.1063 -0.1671 -0.1842 -0.2124 0.5377 0.4662 -0.8229 0.4436 -0.8454 -0.2371 0.4377 0.4178 -0.3933 -0.5578 -0.4108 -1.3671 0.1061 0.3155 -1.233 0.5324 1.5709 0.9788 -1.3514 0.9484 -1.3674 -0.8986 -0.8124 0.1992 -1.2257 -0.7233 -1.8994 -2.1134 1.3549 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043BB00200000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 64.3186 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.737 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15841546384378111962 10299344 5 18412265047352564655 106641 1 17346310536126167296 11135926 11 18340481189151131807 11315181 36 17917715721301922393 11524674 6 16343983624374715663 11719270 70 18341895173693960774 12091667 2 18333733525103898529 12166972 35 18260268564124272364 12236239 1 18411982476753024820 12516196 113 18272652354913160345 13533116 47 18260824878632146714 13668630 136 18113620092551495451 13862211 1 18186799150459427682 13885169 127 18337671923687899229 14251764 18 18412544331510910550 15183329 4 15936402330374593497 15419008 47 15719387356608015405 15716309 27 18272652346175110367 17093844 174 16056882430128249539 20028762 73 18412262822866103670 20165401 70 18270115709265202854 21150785 3 13479136787132794414 21267235 1 18335143068544964300 21315763 28 18333452062785496373 22224240 67 15410892959544495669 23035841 295 18413670218891540783 23081809 10 18335149682610451532 23522609 53 18125471736814567920 23559900 14 17677336146403565673 29717793 49 18187369822463425548 3004659 81 18113615694357096425 397830 11 15912467151490358659 4325135 7 18409450280015134004 5283156 175 18412265017034469129 559249 180 18343300388714905143 5969126 39 18040428872182463429 59755656 215 16443061677825792738 59755656 520 17240480338477009315 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 432.24 24.44 1.63 1.04 10.18 0.38 0.1 9.2 0.84 -0.03 -0.38 0.01 0.09 -1.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 894.279 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 245.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 2 50 9 33 115 59 65 34 47 45 71 12 15 72 68 77 38 109 51 27 70 55 52 74 56 110 81 22 25 32 76 16 44 103 4 11 30 31 14 6 67 20 8 49 23 99 108 24 105 42 75 86 98 73 7 36 57 63 114 94 80 111 3 10 18 90 26 85 37 116 87 112 40 82 83 113 91 29 13 17 96 61 64 101 78 5 66 92 102 104 69 28 106 97 58 35 43 62 21 79 100 84 41 39 60 54 95 1 46 117 48 93 53 88 19 89 107 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.36 10 0.09 11 0.28 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.48 17 0.51 18 0.71 19 -0.14 2 -0.43 20 -0.12 21 0.06 22 0.14 23 0.71 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 39 0.5 4 -0.57 5 -0.57 6 -0.65 7 -0.57 8 0.08 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 23 anion 6 8 10 12 13 14 15 rings 23 0 0 0 1 1 0 0 1 2