15051724 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 8 8 8 8 8 8 8 8 8 7 7 7 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 1 1 1 1 2 2 3 3 4 5 5 6 7 7 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 19 20 21 21 22 23 23 24 24 24 25 26 26 27 28 28 28 29 29 31 32 32 32 11 15 15 25 21 30 20 22 31 25 29 50 30 31 13 14 20 16 19 30 51 52 14 15 33 16 34 17 35 36 18 21 37 19 22 23 24 38 39 27 26 40 41 42 43 28 27 29 44 45 46 47 48 49 32 53 54 55 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 10 14 15 33 3 1 14 10 13 16 34 3 1 15 1 2 13 17 3 1 17 15 18 21 37 3 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 -1.1904 -2.3006 0.2555 -3.3268 2.7886 -3.6912 4.5521 0.5224 2.2387 -2.7366 -0.2789 0.3723 -1.595 -1.4387 -1.2656 -0.9264 0.0962 1.2581 1.0304 -3.6219 0.2633 2.5401 2.0916 -5.0537 -3.462 3.3653 3.589 -4.4473 4.4897 0.3946 2.5949 2.8925 -1.4729 -1.1836 -0.2443 -1.7581 0.1104 -0.5495 1.2082 1.9233 -5.6937 -5.1763 -5.3562 4.58 -4.0448 -5.3757 -4.6691 4.3516 5.4466 5.2932 0.4632 0.2643 2.2221 2.7292 3.9361 -0.5275 -1.0906 -2.6862 3.5232 -0.5408 -0.5743 3.115 -4.8679 1.5484 1.7449 0.4114 -4.3372 1.1728 2.183 -0.2833 1.7153 -0.7228 -0.0973 0.4522 2.5844 -2.2517 -0.0416 1.0514 2.2093 -1.1432 1.0965 0.5517 -2.0195 1.7327 -4.0367 0.3855 -0.2571 1.4639 3.2046 2.4575 1.6102 -0.3879 -2.7332 -2.545 1.4778 3.0838 1.859 1.4186 0.5929 -3.0314 -2.064 -1.6017 1.6319 1.2645 3.4941 -5.2924 -3.6127 -1.1059 0.4691 -0.5797 -1.2249 0.769 -0.5302 1.2199 1.866 -1.002 -1.7597 0.1548 2.7675 -0.1721 -1.7518 -2.0774 0.4842 -0.5983 0.1988 -1.9311 0.8182 0.0596 -1.2194 0.4845 0.8126 0.622 -1.9101 0.2142 0.0568 -1.3425 -0.0793 0.7691 -2.0883 -0.7379 2.9028 4.2251 1.5187 -0.3557 -2.3609 -2.6384 1.863 1.3685 1.2847 -2.8965 0.36 -0.8146 0.9059 0.3668 0.8605 0.1924 1.7544 -3.1706 -1.8325 -2.2622 -2.4064 -2.7793 4.3812 5.0264 4.252 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABCC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.5989 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.396 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17627833801138593753 12160290 23 18120631759605943087 12633257 1 17823407202376889313 12788726 201 18122060076802792454 12930653 34 18129076988618567003 13140716 1 18114755836312254069 13583140 156 17560792191598776575 13965767 371 17823145531437072916 14955137 171 17460877277087453272 15219462 58 17988068973342684369 16945 1 18271521026109321519 17980427 23 17970882545189729072 20511986 3 17678164099975641541 20600515 1 17405940461292719599 21033648 29 17987491819752944680 23559900 14 18268146448814206375 23566358 27 18192441762080701719 2748010 2 16960961113462229053 34934 24 17679022857527832846 484985 159 14642123070825138202 5265222 85 18342463673314633022 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 590.78 7.66 4.48 2.82 2.88 4.79 2.8 -5.95 0.64 1.27 -1.91 -4.04 -0.18 -1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1277.685 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 77 52 36 3 72 66 75 99 46 49 44 48 101 64 100 98 15 55 85 94 24 35 74 59 58 95 50 42 79 76 96 97 62 9 65 26 33 81 31 103 6 37 61 22 34 73 57 32 89 69 7 45 38 84 4 28 82 60 63 47 102 5 27 41 51 25 70 23 54 93 56 105 87 8 90 21 39 67 19 106 91 11 83 29 10 86 68 2 104 20 40 53 12 14 80 17 92 43 88 71 78 16 13 18 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.26 10 -0.36 11 -0.49 12 -0.8 13 -0.05 14 -0.05 15 0.65 16 0.46 17 0.14 18 -0.14 19 0.1 2 -0.43 20 0.57 21 0.28 22 0.08 23 -0.15 24 0.06 25 0.66 26 -0.14 27 -0.15 28 0.06 29 0.42 3 -0.43 30 0.78 31 0.66 32 0.06 33 0.1 34 0.1 4 -0.57 40 0.15 44 0.15 5 -0.23 50 0.4 51 0.37 52 0.37 6 -0.57 7 -0.68 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 12 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 6 1 11 15 17 18 19 rings 6 18 19 22 23 26 27 rings 7 1 10 11 13 14 15 16 rings 32 4 0 4 0 0 0 0 1 2