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2019.06.18 130.4327 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 96.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17459453464858215178 11115154 58 18186241745087823933 11135926 11 14636020872656502698 11297750 10 18413100662904599680 11331351 85 18201433727677371697 11828532 37 18042128833408179323 12342043 65 18201994417612728376 12422481 6 13613980872374345321 12633046 712 17532960383262553947 12788726 201 18041293096737301273 13636023 51 18056754553669147345 13782708 43 18273214210024272471 13947930 73 18130509755127949471 14068700 675 18259703384865844892 14294032 229 17825103702223604933 14747281 78 12252174135310217235 15183329 4 17240201041317547759 15510800 12 18272651229637127415 16994733 274 12251897131843068975 20775438 99 17612867515128647867 21344244 78 15913336805184832907 21792965 68 8070022273245117910 23559900 14 18192435388902881635 23569914 2 12181553778911264694 23569943 247 18409166581069362931 3004659 81 17530678831641053659 3103668 31 18114452368037792141 3380486 145 17202177691139863140 3633792 109 16660646267076541446 392239 28 15482378786245934966 4066623 53 18040994085641600669 463206 1 18187649166815318755 4756326 101 16517666995699801812 513532 50 18119808264599836849 6009941 240 17631174078788167865 86090 222 17703243853116503358 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 720.12 18 4.15 2.32 24.14 3.82 0.02 -25.54 3.62 4.33 0.9 -3.29 0.03 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1577.002 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 381.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 10 12 11 13 3 4 9 8 2 6 7 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.68 10 -0.87 11 -0.81 13 0.14 15 0.4 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 0.49 21 -0.14 22 0.49 23 0.05 24 0.03 25 0.03 27 -0.15 28 0.27 29 0.27 3 -0.57 30 0.08 31 0.18 32 -0.15 33 -0.15 34 0.64 35 0.27 36 0.27 4 -0.57 47 0.4 48 0.4 49 0.15 5 -0.53 56 0.45 57 0.15 58 0.15 59 0.4 6 -0.57 7 -0.53 70 0.45 71 0.45 8 -0.53 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 19 1 1 acceptor 1 1 donor 1 10 cation 1 10 donor 1 11 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 cation 5 11 35 36 37 38 rings 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 25 rings 6 21 25 27 30 32 33 rings 38 5 5 0 1 1 0 0 1 168