53317853 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 16 8 8 8 7 7 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 18 18 20 20 20 21 22 23 23 24 25 10 16 17 43 17 19 16 19 36 18 19 38 8 21 42 25 10 11 12 13 14 26 27 28 29 30 31 32 33 34 15 35 16 17 22 23 21 22 25 24 37 24 39 40 41 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 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 -2.2859 -4.5929 -2.3409 0.5075 -0.7041 1.6037 6.8329 6.745 -4.8513 -3.988 -6.3694 -4.6012 -4.6755 -4.3624 -3.2372 -2.0455 -3.3097 2.9535 0.4673 4.6717 5.6236 3.3078 3.9302 5.2919 5.4288 -6.6368 -6.6303 -7.0028 -4.7188 -3.5932 -5.3117 -5.3776 -3.6624 -4.8471 -5.3914 -0.5964 2.611 1.4149 3.6431 6.0519 5.0741 7.7547 -4.6202 1.0667 -3.2289 -3.5383 0.9213 -1.079 -1.1492 0.5276 1.8683 2.0805 0.8798 1.7009 2.9727 3.0495 -0.4458 -1.3198 -0.6287 -2.7585 -0.7925 -0.305 0.8995 -0.1139 0.5625 -1.79 -1.4704 2.0907 1.128 1.1026 2.5957 2.3863 3.4021 3.8063 3.8897 3.4647 2.5128 -0.7819 -2.0897 1.3856 -2.1485 -2.8397 -2.2438 3.1117 0.1092 -4.2096 0.0023 -0.0009 0.002 0.0033 0.0021 0.001 -0.0006 0.0009 0.0021 0.0023 0.0029 -1.2589 1.2251 0.003 0.0036 0.0032 0.0015 0.0006 0.0022 0.0011 -0.0003 0.0016 -0.0008 -0.0013 0.0019 0.8986 -0.878 -0.0158 -2.1778 -1.2645 -1.3031 1.1793 1.2645 2.1654 0.0032 0.0017 0.0027 0.0002 -0.0015 -0.0024 0.0031 -0.0016 -0.0022 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032D90DD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 66.5476 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.093 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113623369601135897 10050765 1 18410575042052113895 10411042 1 17978229693343031367 10595046 47 18336826502414888858 10835480 77 18341890797153616080 10906281 52 17703240507484022593 11101153 10 18120936367492729485 11227688 84 17331398083094300759 12107183 9 18192142690702477578 12616971 3 16588031225080534830 12788726 201 17416968326791362529 13073987 5 18334857246850905794 13167372 99 18411136905784146928 13785724 45 17835237845204795778 14790565 3 18051133597236569441 14933364 13 18410295800547178012 15131766 46 14637442695066281519 15183329 4 18271244928484835344 15196674 1 18410856573041851010 15400415 2 18410573976968192134 15778101 99 18411421704395462608 16087824 20 18410291420909800415 16126227 98 18341900658752092481 17844677 252 18339085998672480704 18608769 82 18410858789741004243 20281389 69 18187646847453499861 20511986 3 18334564733739061832 20691028 202 18269556048829352017 21033648 29 17917135191630432538 21236236 1 18411698807522909351 21315763 129 18337953510481199220 21859007 373 17534335652696364309 23559900 14 18272364270108206560 283562 15 18335979861677823523 300161 21 18410290294272322104 32027 91 17914351078034880094 34797466 226 17845945116625135884 350125 39 18411983594246180083 4073 2 18186806915607773146 4214541 1 18410856568256279814 497634 4 18334008432453225895 5104073 3 18259983769300839898 5283173 99 18410574006948184250 5969126 39 18199741617863278855 6327066 14 18262511473967240413 6328613 192 18413108333773952728 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 480.81 18.22 3.6 0.73 16.53 1.34 0.01 -9.68 -0.02 -5.17 -0.01 -0.65 -0.39 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1029.621 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 269.1 Conformer RMSD 7 2011.06.29 0.8 Diverse Conformer ID List 6 2012.02.08 1 22 33 9 30 10 4 28 32 24 14 8 11 20 5 35 18 2 27 17 23 26 34 15 29 21 19 13 25 12 6 16 7 3 31 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.08 10 -0.14 14 -0.15 15 -0.09 16 0.1 17 0.81 18 0.12 19 0.69 2 -0.65 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.14 3 -0.57 35 0.15 36 0.37 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.27 43 0.5 5 -0.49 6 -0.55 7 0.3 8 -0.71 9 0.18 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 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 acceptor 3 2 3 17 anion 4 9 11 12 13 hydrophobe 5 1 10 14 15 16 rings 5 7 8 20 21 25 rings 6 18 20 21 22 23 24 rings 25 0 0 0 0 0 0 0 1 14