44263518 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 50 51 52 53 54 35 17 17 16 8 8 8 8 7 6 6 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 2 3 4 4 4 4 7 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 30 30 31 31 33 34 34 34 32 25 29 5 6 9 17 20 51 20 10 11 12 15 35 13 16 36 14 37 38 14 20 39 18 19 21 22 23 24 25 40 26 41 27 42 28 43 30 44 31 45 29 29 46 32 47 32 48 33 49 33 50 34 52 53 54 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 10 9 12 15 35 1 1 11 9 16 13 36 2 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 50 51 52 53 54 2.0878 3.0335 5.7103 -1.9412 -1.6982 -2.535 -1.5378 0.219 -0.4732 0.7629 -0.5581 0.84 -0.1038 0.5161 2.0017 0.0925 -2.8767 1.9832 3.1555 -0.4279 -0.62 1.3998 -3.9472 -2.5453 3.1183 4.2906 -0.0252 1.9946 4.272 -4.6862 -3.2843 1.2821 -4.3549 -5.1452 0.6453 -1.6172 0.0917 1.7973 0.7756 1.0839 3.222 -1.6543 1.9707 -4.2255 -1.7118 5.1802 -0.5996 3.0119 -5.5185 -3.0162 -1.7899 -5.971 -4.5189 -5.5578 4.08 2.8633 1.6513 -1.3953 -1.2356 -2.5925 -1.9846 -3.4045 -1.1002 -1.7588 -1.0571 -3.2058 -2.3684 -3.3387 -0.8853 0.2058 -0.0108 0.4359 -1.4073 -2.6621 1.4049 0.1618 -0.2003 1.2746 1.2347 -0.6086 2.5597 1.3166 0.7124 0.8955 2.3704 2.5155 2.181 3.3526 -1.8406 -0.9711 -3.8076 -3.683 -4.2854 0.8389 -2.4207 1.4496 -0.7598 -1.1898 1.4386 -1.03 3.4823 1.2638 0.7349 3.3668 -2.1516 3.554 4.2485 3.1723 -2.858 2.2121 0.8549 1.7501 3.1616 1.2108 -2.9481 -3.3053 0.913 1.4772 -0.5994 0.9536 -1.191 -0.5045 1.328 -1.1538 1.1905 1.7752 0.7432 -2.5932 -1.1772 -1.6382 0.3164 1.6191 1.6379 0.6057 -1.6852 -2.1464 1.0532 -0.129 1.1736 -2.17 0.2996 -0.1765 2.5667 -0.8604 1.4881 1.1845 -0.9704 2.2359 0.3657 -0.8769 -1.6683 -0.0342 2.2967 0.1442 -1.7106 -2.5257 -0.8091 1.5144 -3.8813 0.5129 -0.2463 -1.175 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A3685E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.325 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.819 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17534320276539156192 11115154 58 17049041254997882359 11285246 1 10663236995093827409 11763715 3 17407106038661498870 12156800 1 17557430082868029101 12160290 23 17483980515446505031 12422481 6 18192699047722505914 12633257 1 18047460141329662067 12788726 201 17835811072344101927 15163728 17 17774452589653752737 16112460 7 16521604449686935044 17974551 9 17096666467672980256 17980427 23 18335137583756027021 20600515 1 16443923655997249450 21033648 29 18340479049814053864 21860390 5 18188779318828636575 229495 10 17904736930838143938 23419403 2 17475513876622894758 25222932 49 16269921561074357717 3493558 16 17196288517682260137 35225 105 17915744373487173674 513532 50 18122352268265705751 5895379 119 18189916235437713745 70251023 43 17106727862767286551 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 684.78 8.03 4.76 3.23 1.3 1.25 1.8 6.69 -4.92 0.24 2.65 -0.86 -0.37 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1444.649 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 392.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 3 15 11 22 6 14 20 10 13 18 8 4 16 7 21 12 5 17 19 9 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.11 10 0.5 11 0.64 12 0.14 13 -0.12 14 -0.29 15 -0.14 16 -0.14 17 -0.01 18 -0.15 19 -0.15 2 -0.18 20 0.71 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.18 30 -0.15 31 -0.15 32 0.11 33 -0.14 34 0.14 39 0.15 4 1.45 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 0.15 49 0.15 5 -0.65 50 0.15 51 0.5 6 -0.65 7 -0.65 8 -0.57 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 20 anion 6 15 18 19 25 26 29 rings 6 16 21 22 27 28 32 rings 6 17 23 24 30 31 33 rings 6 9 10 11 12 13 14 rings 34 2 2 0 0 0 0 0 1 1