71067360 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 9 8 8 8 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 12 13 13 14 14 15 15 16 16 16 10 26 12 27 17 28 6 8 9 12 13 10 11 16 10 18 11 19 20 14 15 21 17 22 17 23 24 25 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 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 -5.0562 -3.0058 1.357 5.3588 -0.2343 1.2119 -3.0229 -0.9387 -0.9242 -2.333 -2.3185 1.9609 1.8564 3.3545 3.25 -4.5151 3.999 -0.4027 -0.3904 -2.8385 1.2889 3.9402 3.7465 -4.9333 -4.8636 -2.3641 2.0391 5.7141 -1.3599 2.2727 0.3287 -0.0906 -0.0858 -0.0846 -0.0884 1.1036 -1.2766 1.1023 -1.2779 0.1221 -0.2932 0.12 -0.2951 -0.1087 -0.0886 2.034 -2.2124 -2.2145 -0.456 0.2809 -0.4581 0.4672 0.3274 2.9892 0.4521 0.067 -0.0534 -0.4225 2.2299 -0.3151 -0.0922 -0.1337 -0.0105 -0.2787 0.1352 -0.238 0.1762 1.0247 -1.3531 0.9638 -1.4139 0.0368 -0.2555 -0.4559 0.2837 0.3577 -2.2664 1.8658 -2.3666 -0.7949 0.9783 -0.5662 2.9121 0.5765 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043C66E000000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 48.4479 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 16630806621337115994 11578080 2 13181591232311815251 11615757 297 16298108687284750612 12236239 1 17457781189260245726 12403259 415 17989199352267466168 12403814 3 14045744807740594147 13538477 17 17603868956946738051 13581323 91 18333725814724992114 14386348 63 17846503638182574606 14993402 34 17530966894902229215 15219456 202 17775282746554671348 16752209 62 18187353329847004859 16945 1 18335699455777846655 18186145 218 16056587751314282076 18785283 64 17344896636892230712 19049666 15 17845377634995887752 19141452 34 17703792574322794399 19422 9 17604144835564978058 20279233 1 17988931075989000182 204376 136 14779561109964546288 20510252 161 18341332206470720145 20645477 70 17131562639509595910 22094290 60 18408606950349238993 2297311 6 18341060665336380349 23048698 100 16587742040389594503 23175994 123 17346606270204585000 23402539 116 18408317796335000463 23557571 272 18341899575834686644 23559900 14 18270966713984102574 26918003 58 16343705447547992831 3268164 11 18410283701787777685 474 4 14331974141175385370 69090 78 17632291302655253143 7495541 125 18059574732512168866 77492 1 17385443211109219540 8272917 22 15864340290987375259 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 324.97 9.05 1.28 1.22 0.21 0.32 -0.33 -0.97 0.81 1.64 0.12 -1.21 0.07 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 710.084 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 177.7 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 2 7 1 4 5 3 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.34 10 0.08 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.48 17 0.08 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 26 0.45 27 0.45 28 0.45 3 -0.53 4 -0.53 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 2 donor 1 3 donor 1 4 donor 6 5 7 8 9 10 11 rings 6 6 12 13 14 15 17 rings 17 0 0 0 0 0 0 0 1 51