2299465 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 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 12 12 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 16 17 9 10 11 9 11 14 10 11 15 9 10 12 13 21 16 17 22 23 24 25 26 27 18 19 20 28 20 29 30 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 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 -1.8315 -1.8704 1.7874 -0.4163 4.2345 3.0276 1.9118 0.6121 1.8426 0.6258 3.1381 -0.5752 -1.8898 4.2904 1.993 -2.5277 -2.4784 -3.7749 -3.7255 -4.3736 -0.6396 4.8838 4.1465 4.8439 1.043 2.7617 2.2871 -4.2938 -4.1914 -5.3444 -0.4775 -0.6744 -2.651 1.5362 1.3074 -0.675 1.4428 -0.5975 -1.4229 0.883 0.7381 -1.2226 -0.5645 -1.4096 2.9014 -0.1952 -0.3216 0.4271 0.3008 0.6751 -2.3084 -1.0934 -2.4918 -1.1543 3.369 3.2208 3.235 0.7256 0.494 1.1599 -2.7466 2.3657 -0.0549 0.0501 0.0753 0.0035 0.0202 -0.0088 -0.0235 0.0208 0.0326 -0.023 -0.0118 0.0052 0.0054 -1.1889 1.2233 -1.1306 1.2814 0.1046 -0.0427 -0.8589 -0.0352 0.9147 -0.265 -0.7054 1.0056 -2.038 2.2432 0.1501 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0023164900000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 53.0967 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 10366900 7 17749389260795553803 11471102 20 18410290307088665284 11640471 11 17703516570548518209 12236239 1 17775846800910728167 12553582 1 18339921490287480022 12596599 1 17918002688903702774 13140716 1 18266176308924492034 13538477 17 17060049380530224263 13581323 91 14996001042885590323 14790565 3 18193007130396889028 15219456 202 18113901571738478515 15375358 24 18186801378666486337 15653759 3 17240483623793933713 16752209 62 16487244479162684543 16945 1 18411420609352836462 1813 80 17771359573620219054 18186145 218 18341337772689962574 18219364 16 18261955257577792946 19049666 15 17605267389803177003 19862831 5 17275384326309680993 200 152 18130782330741504707 20645476 183 17774998016599503311 20645477 70 18409727340150858990 21486144 27 18186515536040416453 21639500 275 18339632447087335228 23175994 123 18189342281413888327 23493267 7 17167857535020975832 23526113 38 17896589592620858395 23557571 272 16660647297779080223 23559900 14 16878506709461075626 23598291 2 17988916743582880935 25 1 18335696156736483294 2748010 2 18120377820080759078 2838139 119 18196927774361008869 350125 39 17977673326560793634 474 4 18341327898322960568 602551 16 16226340299375643843 633830 44 18200038464084615708 74978 22 18342175621671814359 77492 1 17704069577821506167 8272917 22 18270688554358192767 90525 40 17489307533471560799 9981440 41 17051301855146127160 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 378.62 7.69 2.07 1.55 0.95 0.62 -0.44 0.69 0.32 2.47 -0.05 -2.1 -0.37 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 810.252 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 211.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.18 10 0.62 11 0.69 12 -0.18 13 0.03 14 0.3 15 0.3 16 0.18 17 0.19 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.57 5 -0.57 6 -0.42 7 -0.42 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 13 16 17 18 19 20 rings 6 6 7 8 9 10 11 rings 20 0 0 0 0 0 0 0 1 1