56846688 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 7 7 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 25 48 27 49 5 6 8 11 12 9 10 7 28 29 13 30 31 14 32 33 11 15 12 16 17 18 19 20 34 35 36 21 37 22 38 23 39 24 40 25 41 26 42 23 43 24 44 45 46 27 27 47 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 4.8363 6.83 -0.6477 -3.5979 -1.6487 0.6802 1.5215 -0.9589 -1.8089 -2.4641 -2.8099 -3.4394 2.9356 -0.7576 -1.0034 -2.3251 -2.9743 -4.2541 3.2421 3.9363 -1.188 -3.1523 -2.1757 -4.1187 4.5492 5.2434 5.5499 0.627 1.2092 1.0898 1.5647 -0.3016 -1.988 -0.8937 0.2334 -1.505 -0.2909 -1.5473 -3.7423 -5.0184 2.4608 3.7093 -0.5801 -3.0338 -2.3318 -4.7671 6.0132 4.0228 7.3839 -0.0593 0.5214 0.6017 -0.8305 0.1162 0.881 -0.3934 0.8239 -1.262 1.0205 -1.6973 0.496 -0.1491 2.285 -2.1934 2.4106 -3.0682 1.3913 -0.2147 0.1415 -3.5586 3.2843 -3.9966 2.7732 0.0099 0.3663 0.3005 1.335 1.6123 -1.1162 -0.8716 0.2058 0.5287 2.4066 2.6792 2.9277 -1.9091 2.8534 -3.4365 1.0155 -0.4391 0.1974 -4.2766 4.3576 -5.0599 3.4463 0.5921 -0.2708 0.7071 2.7425 0.8951 -1.3966 1.2135 -0.5122 -0.9024 -0.846 -2.7889 -0.3364 0.1756 0.5484 1.0406 -0.3786 -3.1424 -1.0146 0.0182 0.7275 1.7285 0.9807 -1.3059 -0.8178 0.7175 0.0552 1.5744 1.4126 -0.8738 0.4854 0.0962 -1.5195 -0.1484 -1.832 -3.4116 -3.0278 -4.2237 -2.9114 -2.6731 -1.7781 -0.5906 1.4054 2.4064 1.703 -2.3672 -1.3597 0.605 0.2118 2.1274 -1.6069 3.232 0.1175 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0363696000000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 108.3139 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.662 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18338243751523396899 10319926 262 18343305847460368406 10928967 22 17676762115982712178 11370993 144 18273496745900181350 11552529 35 18339633564116753986 11582403 64 17487898891794298581 11725454 13 17346042152019994221 12128747 34 17701278940111569862 12422481 6 17824266990331055786 12633257 1 18409171012805042332 12788726 201 18047774855122118135 13004483 165 18054227910751757231 13009979 54 18046640172028234863 13140716 1 18051142676697459607 13583140 156 17275106158737597198 14068700 675 18194955469216543863 14178342 30 18410581707687902598 14674994 50 18196071456228319031 14844126 61 18338239387562408339 14856354 85 18341898541206153708 15183329 4 13686308967985218356 15230672 131 18194981651812538518 15338160 23 18270402818789930464 15537594 2 17603312548750500998 16994733 274 16127816232824715977 17780758 139 18336824286111277666 17980427 26 17696751065297231445 19377110 9 17749669701434349412 20554085 129 18198895917085156473 21033648 29 18198638648074633857 212916 134 18270687454661883761 21756936 100 18059848446704638524 22149856 69 17618551664718481569 23559900 14 17985014542651097990 2838139 119 16629401324875486049 376196 1 17129308541561638377 508706 21 18059569221942599194 5104073 3 18338502115802761946 5364581 5 17985538086686442408 602551 16 18340491161975281422 6371380 46 17981899544800811014 7064713 232 18337965514350159404 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 533.95 11.25 3.8 2.28 20.98 2.75 0.98 -3.78 -7.41 -6.9 0.06 0.54 -1.36 -0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1181.818 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 285.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 5 19 15 17 22 28 21 26 18 14 12 24 13 4 25 11 10 20 27 2 23 6 16 8 3 1 9 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.53 11 0.31 12 0.31 13 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.08 3 -0.84 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 49 0.45 5 0.1 6 0.37 7 0.14 8 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 donor 1 2 donor 1 3 cation 1 4 acceptor 6 10 12 16 18 22 24 rings 6 13 19 20 25 26 27 rings 6 4 5 9 10 11 12 rings 6 9 11 15 17 21 23 rings 27 0 0 0 0 0 0 0 1 18