6756926 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 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 15 16 16 16 18 18 18 17 17 17 6 9 14 12 21 14 15 9 10 14 11 13 16 12 19 17 15 20 18 22 23 24 25 26 27 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 8 10 14 9 4 11 3 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 4.0771 4.6462 4.0709 0.647 -1.683 2.0279 -3.4431 -1.1497 0.1608 -1.6856 1.2603 2.3767 -3.0106 -2.0974 -3.869 -0.7542 3.7874 -5.3616 1.3561 -3.468 2.6715 -0.1681 -1.338 -0.1682 -5.6151 -5.7962 -5.7917 -1.0498 0.7504 -1.0479 1.6689 2.3871 1.4748 0.9371 0.0591 0.3555 -1.2948 -0.5804 0.1539 -1.4859 1.2313 -0.284 -2.4755 -0.2971 -0.5027 -1.6442 -2.4673 2.2524 -2.5371 -3.4074 -2.5383 -1.5658 -0.0324 -0.042 -1.0875 0.0024 1.0923 -0.0001 -0.0006 -0.0026 0.0012 -0.0008 -0.0011 -0.0011 -0.0019 -0.0018 -0.0006 -0.0003 0.0006 -0.002 0.0009 0.0031 -0.0007 -0.0008 0.01 -0.9239 -0.0027 0.9198 -0.0022 -0.8839 0.8973 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00671A3E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 63.6422 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.428 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410855473377248935 11132069 177 18272368680891822115 11458722 379 18409452457616709663 12032990 46 18413112748915410605 12236239 1 17748825211113986578 12592029 89 18335986380767947771 13140716 1 18266738172003559875 13221675 6 18409167718396093907 13288520 33 18411984654533428927 13380535 76 18412546505007345159 13533116 47 15123521271914684814 13581323 91 18411136930846854548 13690532 89 18408321086163722275 13862211 1 18410568505448882375 14115302 16 18041287663482300791 14144814 61 18408884014563270434 15099037 51 18410572903363206567 15196674 1 18410575054651061863 15375358 24 18272933842990888254 15375462 189 18040988523452840426 15536298 74 18341330101583252096 16752209 62 18336533946226992539 16945 1 18410856534328954183 17802600 8 18411696595424776297 17804303 29 18412547617239967617 18186145 218 17604418721556054943 18522853 276 18412262847949578969 19141452 34 17988645233389408127 200 152 17775564252165754863 20028762 73 17986956439628178015 20510252 161 18272652307436398769 20645477 70 17346325847806241630 21029758 11 18343579663998680945 21029758 27 18186810209694500165 21267235 1 18410019844371379627 2297311 6 18271820007467721772 23175994 123 17203334411472903193 23402539 116 18272080613599105455 23463225 33 18335419054110488774 23559900 14 18270959171610268792 2748010 2 18194680599709201119 3286 77 17131546245555824249 335352 9 18410573985721170263 34934 24 18267298910396606274 4214541 1 18410855426174858660 43471831 8 18263079925056498779 474 4 17096660996607228052 5104073 3 18411419526957911729 5374978 207 18411412934357094152 54173680 148 18192997234475188715 559249 180 18043803196063704618 59755656 215 18337673019210385191 69090 78 18272649069305272951 7364860 26 18197498639363877280 8809292 202 18335142045989592859 9709674 26 18341899618758232790 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 326.91 8.92 1.99 0.67 1.97 0.03 0 -1.23 0.01 -0.61 0 0.34 -0.13 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 709.017 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 181 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.34 10 -0.14 11 -0.15 12 -0.04 13 -0.14 14 0.77 15 0.37 16 0.14 17 1.16 18 0.06 19 0.15 2 -0.34 20 0.15 21 0.4 3 -0.34 4 -0.06 5 -0.57 6 -0.52 7 -0.66 8 0.01 9 0.08 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 5 acceptor 1 7 acceptor 1 7 donor 5 4 6 9 11 12 rings 6 7 8 10 13 14 15 rings 18 0 0 0 1 0 1 0 1 3