62046440 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 16 8 8 8 7 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 14 14 15 15 16 17 18 18 19 20 20 20 17 20 12 13 21 8 9 12 10 13 30 15 21 34 10 22 23 11 24 25 26 27 13 28 29 14 16 18 16 17 31 19 19 32 33 21 35 36 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 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 4.4642 -1.3269 -4.1651 4.6894 -2.2733 -4.5435 2.8716 -3.6361 -2.1144 -4.1328 -2.2818 -1.2172 -3.7377 0.1518 2.1772 0.8733 2.769 0.7343 2.0415 4.575 4.0814 -3.6541 -4.2838 -1.1276 -2.8486 -5.0181 -3.3706 -1.7971 -1.8053 -5.5166 0.4154 0.1836 2.4832 2.4499 3.9905 5.6221 -0.4962 -2.5191 2.813 2.2849 -0.9829 1.112 0.9538 -1.1924 0.0297 0.0108 1.4424 -1.6689 1.8514 -1.3577 -0.049 -0.3555 -0.7708 -2.069 -1.7834 1.2401 1.5066 -2.0729 -1.4065 -0.0546 -0.1843 -0.2717 0.3786 2.1475 1.5636 1.3965 0.1927 -2.8565 -2.3656 1.2838 1.8469 1.5499 -1.1629 1.4146 -1.1305 1.4251 -0.0818 0.3467 1.0483 0.4113 -1.1349 1.2036 -0.5844 0.5324 -0.4887 0.1054 0.3444 0.7528 -0.6987 -0.9405 -1.3365 -0.712 0.6865 1.062 -0.4468 -1.5955 -1.9208 1.7829 1.899 -1.2709 0.3945 0.4059 1.5739 -1.4485 -2.1421 1.9126 -1.4116 -0.7845 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03B2C0E800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.8169 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18260543438152480442 10498660 4 18336261245911113949 10646746 165 18334297552387274950 11595378 159 16950281788965776940 12403259 415 18342463664181015292 12596602 18 16081661078977969952 12730499 353 18343312439728797955 12788726 201 16302644318979429162 13402501 40 18413108385223824505 13944108 23 16968579586708932653 13965767 371 17170102643312719461 14251764 30 13469539241014522037 14341114 328 16370731413235952941 18186145 218 17917994988211781406 19862831 5 15770061631118238006 20645477 56 18411709797938161235 20645477 70 17417826040904033342 21033648 29 18334016072889022976 23227448 37 18411136978482047485 23557571 272 18190760788847826710 23559900 14 18198906912048647718 25 1 18131355197991015078 3009799 131 18059579028234144566 341906 21 17967251996386123853 4028521 119 18341614785079770433 495365 180 17846490431595982850 5104073 3 18336268963835385787 5281201 14 18272379680529732460 5486654 36 8069756251006116013 574716 61 15267055999318329320 633830 44 16844749602354300458 6442390 28 18334868194928323571 7064713 232 18040719134414218365 7808743 9 18114474443272316188 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 403.47 10.27 2.64 1.35 0.81 0.5 0.04 6.92 -0.02 -0.62 -0.05 0.31 0.06 2.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 849.865 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 3 41 84 60 78 67 70 71 62 73 42 49 69 31 46 65 22 74 72 79 10 82 12 64 35 44 54 33 43 50 80 15 34 61 14 75 7 48 26 59 58 51 52 32 68 81 45 83 27 39 40 20 63 18 24 76 30 36 29 38 28 11 53 37 23 25 66 17 5 21 56 55 16 57 19 9 77 47 1 8 4 13 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.33 10 0.3 11 0.06 12 0.54 13 0.57 14 0.09 15 0.12 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 0.29 21 0.57 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.37 4 -0.57 5 -0.66 6 -0.73 7 -0.55 8 0.3 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 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 6 donor 1 7 donor 6 1 7 15 17 20 21 rings 6 14 15 16 17 18 19 rings 7 5 6 8 9 10 11 13 rings 21 0 0 0 0 0 0 0 1 9