25978868 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 16 8 8 7 7 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 2 2 3 4 4 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 19 19 20 21 21 22 22 23 8 11 18 38 18 8 12 24 7 8 10 9 25 26 18 27 28 13 29 12 14 15 16 17 19 30 20 31 21 32 22 33 20 34 35 23 24 23 36 37 1 1 1 1 2 2 1 3 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 6 7 8 10 13 29 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 2.4215 -1.2944 -1.2758 2.4603 -5.8614 0.2145 -0.3098 1.6749 -0.607 -0.6277 3.9452 3.7657 -2.0854 5.2082 4.8921 -2.9227 -2.6321 -1.0844 6.3061 6.1524 -4.3065 -4.016 -4.8531 -5.1646 -1.2078 0.4246 -1.3859 0.2956 -0.2645 5.3357 4.7833 -2.4964 -1.9924 7.2927 7.0179 -4.4416 -5.9297 -1.611 1.9114 -4.2834 -3.5079 -0.6383 0.0669 0.2979 -1.0102 0.3766 -2.0285 1.3097 1.1846 -0.1906 1.323 1.788 -0.9879 0.8782 1.7819 -3.3296 0.9763 -0.3939 0.892 1.796 1.3509 0.4367 -0.8498 -1.4244 -1.6587 -2.2371 2.2384 2.8571 -2.0594 0.5237 2.1317 1.4234 -1.0093 2.1533 1.368 -5.1238 -0.2948 0.4888 -1.6482 0.0922 2.4533 -0.4047 -0.9591 -0.1842 0.1402 -0.1105 0.0562 0.2328 -0.294 0.1671 0.5311 0.7292 -1.4927 -0.4524 0.463 0.643 0.5539 -1.6678 -0.6447 1.6021 -1.5687 -1.6642 0.8141 0.7247 0.3239 0.0278 0.6737 1.6662 -2.2992 0.5533 0.8727 -2.601 -0.7964 0.0941 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 018C67F400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.5228 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.726 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18041273353506429984 10906281 52 17775294880344087452 11488393 25 18052542071426587211 11524674 6 18272092699494950079 12236239 1 17489863813188186268 12516196 113 8790591620195138317 12597179 24 17989210334810325838 13052359 8 18410006676038787967 13140716 1 18269833284820527528 13533116 47 17489306322960695710 13583140 156 17023168427640125525 14866123 147 18336822082508971850 15042514 8 18335985388640694071 15295992 7 17489302048745602216 17138139 8 17698682039987089247 19141452 34 18335976537166622004 20197701 30 18334570196695031575 204376 136 18412540981678915445 21033648 29 18266437876623271288 21033650 10 16772696359345766272 21202864 24 18410577327016062487 21236236 1 18270675480272132559 21267235 1 18336551513424175792 21623969 137 18409453561365055273 22224240 67 18343026584380798297 23558518 356 17826228777332305872 23559900 14 17684637736930216171 23569943 247 17129594432012786614 255183 313 18341056306493545235 3545911 37 18411135836532585788 474229 33 18410290303078521743 5104073 3 18267851956667276656 59755656 520 18131073731329731110 633830 44 17915746379384847589 6669772 16 18270681965815609902 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 476.06 13.91 3.32 1.38 8.91 5.03 -0.27 -6.17 -5.77 -1.78 1.09 -2.69 0.02 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1020.027 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 54 9 27 18 32 22 43 45 66 49 19 23 55 40 51 61 46 53 36 15 60 13 21 34 58 56 57 39 26 35 29 20 33 42 52 31 37 48 63 38 62 16 30 64 59 24 41 17 47 8 50 7 25 28 10 3 11 14 65 12 5 44 6 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 -0.18 11 0.04 12 0.23 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.66 19 -0.15 2 -0.65 20 -0.15 21 0.07 22 -0.15 23 -0.15 24 0.48 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 4 -0.57 5 -0.56 6 -0.09 7 0.14 8 0.33 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 2 3 18 anion 5 1 4 8 11 12 rings 6 11 12 14 15 19 20 rings 6 13 16 17 21 22 23 rings 24 0 0 0 1 1 0 0 1 1