220721 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 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 7 8 8 8 8 9 9 10 10 12 13 14 14 15 15 16 16 17 17 18 19 20 21 11 11 11 18 19 12 29 13 30 9 10 11 22 12 14 13 15 16 17 18 23 19 24 20 25 21 26 20 21 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 2 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 1.4822 -0.2681 -1.3851 -3.1638 3.0314 -1.7224 1.8742 0.0088 -1.2334 1.2987 -0.0167 -2.0449 2.1312 -1.5791 1.5306 -3.2021 3.2884 -2.7363 2.6877 -3.5478 3.5666 0.0471 -1.0101 0.9166 -3.8387 3.9818 -4.4525 4.472 -0.7871 2.5911 -2.6066 -0.5272 -2.8429 3.0693 3.1941 -1.8008 -1.8665 -0.9528 -0.2154 -0.1759 -1.6524 -0.6721 -0.6943 0.9417 0.9984 0.0283 0.0176 1.642 1.7103 1.1853 1.22 -1.843 1.3407 1.3851 -0.3223 -0.3525 1.7207 1.7641 -1.7457 -2.0444 -1.8971 -2.9538 -1.6401 -0.9993 -0.9439 1.9501 1.803 -0.1581 0.2198 0.205 -1.5807 1.2584 1.1577 -0.4782 -0.4582 1.5989 1.4733 -0.1379 -0.1427 0.9006 0.8232 0.4764 -1.3026 -1.2544 2.4067 2.2237 1.1768 1.0794 2.2098 2.4357 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00035E3100000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 71.0741 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17342418311628303256 10871710 139 17832710449427621085 1100329 8 16313048061019668344 11221954 11 18264772060677611229 11640471 11 17916562298548295096 12633257 1 17531795845223865296 12788726 201 17841705515468010951 13134695 92 17412187547164912014 13149001 5 17344379702965484151 133893 2 17559129665519294951 13583140 156 17822280258861578013 13681431 1 16983525368307221302 14181834 199 16842469038738575959 14223421 5 18041569134032207897 14251751 93 18270693094185883268 14787075 74 16672482780205732898 15309172 13 17917438647991398385 15534591 1 17977676621323150380 15852999 172 17488442122999053678 16752209 62 17630025290467789838 16945 1 18040719172925979049 17859628 37 17969780782967831324 1813 80 15980068158750017606 18186145 218 15984283905511223352 18981168 100 17989215853584428470 19765921 60 16271923771031015003 20600515 1 17319306302561391790 21296965 12 18341893004476376525 21330990 113 15479880876058142239 21524375 3 18341895229016364889 21756936 100 17900832861991940148 21860390 5 17906722614399470453 22889148 1 16772378724395182382 22907989 373 17415275306528312309 23419403 2 15439295260646044083 23526113 38 17690313433333456327 23557571 272 18117024185389136163 23559900 14 18194142732507239407 2748010 2 18267879284789884429 350125 39 17918003796857883822 3729539 64 17409706121778786132 5845 1 15213290963020121358 7097593 13 17749661896766298472 81228 2 16984052395259823070 90525 40 18271522112862595982 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 429.78 5.79 3.4 2.31 0.14 0 -0.4 4.7 1.88 0.06 -2.22 -0.18 -1.1 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 875.433 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 249.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 6 7 3 5 4 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.29 10 -0.14 11 0.87 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 0.18 2 -0.29 20 -0.15 21 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.29 30 0.45 4 -0.18 5 -0.18 6 -0.53 7 -0.53 8 0.29 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 6 donor 1 7 donor 6 10 13 15 17 19 21 rings 6 9 12 14 16 18 20 rings 21 0 0 0 0 0 0 0 1 5