70129149 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 47 16 8 8 7 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 1 1 1 1 1 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 2 3 4 9 46 47 6 7 9 8 13 10 23 24 11 25 26 12 15 16 27 17 18 28 14 19 14 29 20 30 31 32 33 34 35 36 37 38 39 40 41 21 42 22 43 22 44 45 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 47 -1.2392 -2.5745 -0.1291 -1.2928 0.536 0.9205 1.5925 2.363 -0.8176 2.0245 2.8106 -1.8051 -0.0472 -1.4141 3.0621 2.595 2.6013 4.2828 -3.1721 -2.4016 -4.1397 -3.7552 2.4821 1.3532 3.0807 2.5261 1.1841 2.2261 0.2558 3.3644 2.6547 3.9608 2.8264 1.883 3.543 3.1445 1.5425 2.9607 4.9326 4.447 4.5972 -3.6102 -2.1244 -5.194 -4.5089 -0.5427 -2.2134 2.3266 2.5837 3.1769 2.2126 0.3416 -0.9555 1.3741 -1.3295 0.6655 2.1518 -2.4439 -0.3064 -1.9337 -1.6255 3.2168 1.222 -2.0388 -2.7926 0.0018 -2.5974 -0.9764 -2.2735 0.9182 2.0207 -0.527 -1.6895 2.6479 -3.3536 -2.9442 3.7846 3.9267 2.7649 1.8145 0.4644 0.7665 -1.118 -1.878 -2.8242 -1.9328 -3.1139 -3.6104 0.9086 -3.6182 -0.7358 -3.0364 2.668 2.2602 -0.5708 -0.0658 -0.185 -2.2714 -0.0563 0.2702 -0.2999 0.3816 -0.1533 0.9647 -0.5941 0.0758 0.501 0.4078 0.6014 2.0386 -2.0553 -0.3621 -0.0174 0.6368 0.2135 0.5399 -0.7482 -1.1511 0.254 1.4077 1.458 -0.4094 0.7689 1.4878 -0.1258 0.1679 2.9337 2.372 1.7425 -2.2937 -2.2811 -2.7291 -0.5579 0.6718 -1.0193 -0.3946 0.8916 0.1086 0.7122 -2.8055 -2.7249 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042E15FD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 73.3698 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.565 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 17827647160190639241 10967382 1 18120374521530175043 1100329 8 18123758547373994481 11578080 2 17024563665410187934 11680986 33 18339632369751777425 12403259 226 18410009901353602698 12839892 36 17837758286036273474 13140716 1 18407761447788822947 13149001 5 18195236720427420724 13544592 271 17975130160698176643 14022347 108 17749395888178031379 14178342 30 17980765162064663219 14223421 5 18411415141637987705 14790565 3 17547304298047105024 14863182 85 17977397357779863263 15081414 286 18337113483834903201 16945 1 18122626325633520267 17357779 13 18337662032277801791 17804303 29 18338522924028169619 19591789 44 17401493641565609099 19784866 170 18121499312924076785 20028762 73 17047400843462251174 20510252 161 17404865848070243280 20600515 1 17834371451336486432 20691752 17 17894633668930273851 20905425 154 18411426128480673222 22182313 1 18260821631678997239 23184049 29 18335130973384529762 2334 1 18263083378410398363 23419403 2 17845353480559082938 23559900 14 18411414007998678106 23566358 2 18411140195523231124 2748010 2 18335420209741781351 3178227 256 17834131753518122913 3250762 1 18411133619627815128 350125 39 18337679603026010585 352729 6 17110720069112358931 5104073 3 18338527442956583043 59755656 215 18410290341680772108 7364860 26 18271812379658746306 81228 2 18187086152626518705 84936 31 17561083635426962710 9709674 26 18411974767492547507 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 439.88 6.38 4.39 1.35 1.43 1.26 0.4 -3.5 -0.69 -2.49 0.53 -0.79 0.28 2.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 917.346 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 252.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 1.45 13 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 29 0.15 3 -0.65 4 -0.98 42 0.15 43 0.15 44 0.15 45 0.15 46 0.42 47 0.42 5 -0.14 6 -0.14 7 0.14 8 0.14 9 -0.01 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 7 1 2 acceptor 1 3 acceptor 1 4 donor 3 10 15 16 hydrophobe 3 11 17 18 hydrophobe 6 12 14 19 20 21 22 rings 6 5 6 9 12 13 14 rings 22 0 0 0 0 0 0 0 1 1