5942 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 7 7 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 4 5 18 8 23 24 9 25 26 6 10 11 7 12 13 8 14 15 9 16 17 19 20 21 22 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 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 0.0042 -2.649 2.6127 -1.1939 1.2062 -2.4734 2.4804 -2.608 2.6209 -1.2079 -1.1929 1.2078 1.2254 -2.5144 -3.338 3.347 2.515 0.0027 -1.7844 -3.5304 3.5608 1.8161 -3.4324 -2.8118 2.7779 3.3757 0.791 -1.5761 -1.5781 1.1005 1.0952 0.7793 0.7705 -0.684 -0.6982 2.1674 0.5423 0.5407 2.1627 1.4044 1.0668 1.0678 1.3845 1.3201 -0.9688 -0.7986 -0.8262 -0.9826 -1.3396 -2.5301 -2.537 -1.3418 0.2321 -0.4704 -0.4879 -0.5386 -0.5317 0.2391 0.2531 0.6557 0.6485 -0.7939 -1.4824 -1.4776 -0.7846 1.1405 -0.3729 -0.3514 1.1622 1.1035 1.3191 1.2366 1.1978 1.3349 -1.0777 -0.1515 -0.1855 -1.1206 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000017360000000C Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -9.8226 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 15912774998009073121 12932764 1 18342184400685531913 14390081 3 9727628401775637897 18342897 137 18338230445360720253 20201158 50 18408882901998163042 20653085 51 8213879110030894109 23552423 10 18040720281048789605 3248919 1 18342166743995791816 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 170.27 5.34 1.65 0.82 0.02 0.42 0.01 1.95 0.44 0.01 -0.28 0 0.07 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 298.107 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 109.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 12 1 63 81 98 8 76 79 13 97 6 83 10 71 94 92 2 80 5 29 27 17 86 95 73 9 96 24 31 91 78 70 39 67 4 54 66 61 55 65 87 36 7 89 30 53 88 74 90 14 62 46 52 44 34 93 18 28 22 40 43 68 72 84 16 35 60 47 23 82 69 11 26 77 15 48 25 21 75 50 3 37 19 64 85 57 56 49 59 58 42 45 20 32 51 41 38 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.9 18 0.36 2 -0.99 23 0.36 24 0.36 25 0.36 26 0.36 3 -0.99 4 0.27 5 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 cation 1 1 donor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 9 0 0 0 0 0 0 0 1 1