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PubChem ncbi.nlm.nih.gov 2019.06.18 66.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17187288968243885322 10319688 140 18050001392106992919 10319688 45 18266175037693234870 10864689 126 16466994438618560254 10940486 97 18341902874195470613 1100329 8 18343310288530061529 11578080 2 17754711030871890237 11763715 3 18262818289097490518 12788726 201 17826506669936994784 12988421 55 17263002455640271640 13140716 1 18130509738606475627 140371 6 18194116541654295946 14114211 68 17613162188602519669 14394314 77 18410009910186195650 14866123 147 18200596887396039387 14955137 171 18261973863766457921 15001296 14 18267861680236845050 15042514 8 18342175518761956531 15326921 28 17255945790445552928 15361156 5 18118141186414833286 15927050 60 17188973952249474655 15968369 26 17760064612273807666 16114785 44 17691103960834834356 19311894 1 18337954467816132515 19319366 153 17619910994736084958 19958102 18 17837772227621454918 20600515 1 18129954368410988564 21033648 29 17549243850049526712 21987440 362 16460241246805252374 22956985 138 18266729367668691208 23366157 5 18120938562183925316 23559900 14 18198046175032795867 24180151 248 18043802311738077765 24771750 20 17684366539936663860 25019877 29 17416406451123070869 255183 313 17912095953683710465 3504750 166 18195237815955992906 4409770 3 17830449480011843356 5080951 261 17483361190142460806 508180 173 17824240658462110549 59755656 215 17477772746443216893 6058803 2 18198359518661672305 70251023 43 18265894846949280011 9981440 41 17253715391652134544 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 692.47 11.69 9.74 1.52 8.35 12.27 0.09 -22.8 0.95 3.07 -4.01 -0.07 1.45 -4.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1485.982 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 389.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 31 18 25 19 2 39 34 10 6 22 20 13 9 29 41 11 26 24 32 36 33 15 17 40 16 14 8 42 4 37 21 30 3 7 23 38 27 5 28 35 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.08 10 -0.18 13 0.45 14 -0.33 15 0.27 17 0.27 18 0.27 2 -0.68 22 -0.15 23 0.28 26 0.45 27 -0.15 28 0.26 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.2 33 -0.11 34 0.08 35 0.28 4 -0.81 5 -0.81 6 0.05 62 0.15 66 0.15 67 0.15 68 0.4 69 0.15 7 -0.57 70 0.15 8 0.18 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 5 cation 1 6 cation 1 7 acceptor 5 1 7 32 33 34 rings 5 16 20 21 24 25 rings 5 6 10 14 19 22 rings 6 19 22 27 29 30 31 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 17 18 rings 35 1 1 0 0 0 0 0 1 1