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1 1 1 1 10 11 13 12 18 2 1 12 1 10 20 42 1 1 14 11 15 19 43 1 1 16 1 22 17 44 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 2.6988 0.7812 -3.1464 0.6463 3.6554 -1.5453 -4.9 -0.8388 -4.1302 0.3132 -1.0476 1.4509 0.3448 -2.2261 -2.1102 2.7864 1.5133 0.5966 -2.5243 1.5986 -0.7742 3.9528 -3.9821 -0.5826 1.0588 0.3936 -5.4147 4.7064 0.0057 -1.1798 -5.8272 4.3307 -4.847 4.6742 3.638 -5.3149 4.325 3.2886 3.6322 -1.1301 -1.1454 1.2888 -3.0895 3.0138 1.6227 -1.9019 -2.3113 2.0124 0.6665 2.3294 -0.0535 -1.7344 4.8625 4.1234 -3.3087 1.1518 0.2268 1.9843 1.2763 -5.3427 -6.1695 5.6384 4.8783 0.5263 -1.8512 -5.9047 -6.8255 -4.7427 -3.8545 5.2111 3.3619 -6.2911 -4.6015 -5.398 4.5911 2.7472 3.3591 -2.9493 -0.2935 -0.9577 -1.7673 -0.3707 1.6194 -1.6463 -1.2404 0.3424 -2.5444 -3.2045 -3.6061 -1.807 -2.2648 -1.4413 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1.5023 -3.7166 -0.4596 -2.8602 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395ECA100000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.287 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.925 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 18409441514403867615 11513181 2 17193491343438117248 11578080 2 17096390391638484866 12156800 1 17060058086323769521 13761468 95 17324124732277691756 14295345 954 18341885248350944338 14932702 115 18201434843503842177 15064981 113 18058469745608648220 15163728 17 18408606984814615799 15210252 30 18122893236413105667 20764821 26 18199727246596543105 21987440 362 17908098279608328441 3493558 16 18337102363405075021 35225 105 18051159139660338248 4394409 98 18412258476263721752 9831354 38 17840339673155613500 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 751.55 10.34 5.81 3 7.78 0.82 -0.78 9.79 6.2 -2.18 1.18 -0.16 1.35 -2.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1590.994 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 416.7 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 3 42 31 22 17 57 34 12 47 49 45 38 10 58 28 24 20 53 52 11 21 23 54 40 32 1 7 15 29 26 9 13 56 51 8 41 44 18 43 5 36 19 14 25 50 33 37 16 48 6 46 39 27 2 35 30 55 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.56 10 0.2 12 0.28 13 -0.03 14 0.06 15 0.57 16 0.42 17 -0.29 18 0.66 19 0.06 2 -0.43 21 0.48 22 0.28 23 0.57 24 -0.04 25 0.28 26 -0.15 27 0.3 28 0.42 29 -0.15 3 -0.57 30 -0.01 32 -0.14 34 -0.15 35 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 45 0.15 5 -0.56 55 0.37 59 0.15 6 -0.28 64 0.15 65 0.15 7 -0.57 70 0.15 71 0.15 75 0.15 76 0.15 77 0.15 8 -0.47 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 6 24 26 29 30 rings 6 1 10 12 13 16 17 rings 6 32 34 35 37 38 39 rings 6 8 10 11 13 14 15 rings 39 4 4 0 0 0 0 0 1 4