5566 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 16 9 9 9 7 7 7 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 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 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 18 19 28 28 28 8 9 10 11 12 15 14 16 17 11 29 30 12 31 32 13 33 34 35 36 37 38 14 39 40 41 42 43 44 45 18 20 19 21 23 24 22 46 26 47 25 28 25 48 27 49 50 27 51 52 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 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 2 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 -0.9115 -6.1881 -5.2253 -4.5897 2.5124 5.3697 -0.3672 3.088 3.3781 1.1631 4.5033 4.7939 0.2018 0.0732 6.7182 -1.6738 0.5223 -2.0489 0.3647 -2.6654 1.5781 -3.9569 -3.3484 1.2455 -4.2978 2.4477 2.2832 -4.9701 2.5081 3.1123 3.4209 2.9729 1.1723 0.7747 4.9106 4.4589 4.768 5.4149 0.4759 -0.7705 -0.608 1.0416 7.3726 6.7294 7.1608 -2.4661 1.7421 -3.6351 1.1313 -5.2941 3.2437 2.9554 -2.6737 1.289 1.4078 2.7257 1.3371 1.7702 -0.4324 2.4955 0.9237 1.635 2.1841 0.613 1.9354 0.8131 1.4707 -0.4566 -1.5359 -1.4391 -2.6255 0.4714 -1.6142 0.4403 -1.4628 -3.7207 -0.5259 -2.7074 -3.7602 1.4426 2.7622 3.3762 1.7018 0.0183 2.4922 0.7862 3.0876 1.4049 -0.2666 0.3544 2.8635 2.1656 1.0993 0.7643 1.2063 0.6447 2.3514 1.2376 -0.8699 -2.2144 -4.5574 -0.5701 -2.7374 -4.6121 -1.4913 -0.2607 1.6792 0.0705 -0.4724 -0.3901 0.5932 0.2216 -1.5837 -0.9486 0.7205 -1.0859 0.2055 1.2348 0.0874 0.043 0.6304 -0.8944 -0.2489 0.4302 1.5648 -0.103 -1.4315 -0.203 -1.0373 1.6093 0.7223 0.338 1.1102 -0.4343 -2.3579 -2.052 -1.6351 -1.5244 1.1903 1.4938 -0.428 -1.9521 0.7195 -0.2441 2.045 1.7317 -0.7506 0.8077 0.5658 1.1743 2.3364 -2.1644 -0.8894 -1.4671 2.3477 0.7533 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000015BE00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.7644 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.556 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17387156323097483460 11578080 2 16444450309445985095 12035759 4 18272377425281654578 12156800 1 16341981448118581934 12422481 6 17897137184024287472 12644460 14 18335991861367315115 12788726 201 17560526092521006097 14251751 93 18267304429092432967 144659 178 17048238125898634832 14713325 29 18043536225059703435 14790565 3 18412542115349866904 14840074 17 17967805072921868532 15664445 248 17983868778426461950 17913733 40 18337692874448263963 1813 80 17975410218225279955 20511986 3 18131340921662076828 21298829 104 18410569609598011768 22393880 68 18201713002886709973 23558518 356 17833269001413236716 25147074 1 18272358764498248607 3411729 13 18260833652749139617 38695281 34 18411702088566764990 404807 14 16336990528975848750 4098825 35 11455886941746046187 5265222 85 18191318263556833156 5283173 99 18057604459320874944 5385378 56 18337117773874339905 57091435 65 18337391526330832823 7226269 152 18130513023777039176 79837 15 18116998990362495747 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.31 11.74 4.19 1.43 0.27 3.37 -0.01 -11.31 0.79 1.94 -0.55 0.09 0.47 -2.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1151.608 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 9 29 34 24 33 30 31 15 2 21 23 1 26 19 32 18 13 27 25 6 12 4 14 7 28 22 16 11 8 17 20 5 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.2 10 0.27 11 0.27 12 0.27 14 0.37 15 0.27 16 0.1 17 0.1 18 0.1 19 0.1 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 1.16 3 -0.34 4 -0.34 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 6 -0.81 7 -0.57 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 5 cation 1 6 cation 1 7 cation 6 1 7 16 17 18 19 rings 6 16 18 20 22 23 25 rings 6 17 19 21 24 26 27 rings 6 5 6 8 9 11 12 rings 28 0 0 0 0 0 0 0 1 1