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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009B792C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.8552 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.916 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18261942030275883933 10677351 14 18341621434454068580 10835480 77 18413109450950837224 11991303 11 18334295324058728573 12373685 5 18334846213390710746 12539745 222 16153995768228124553 13150687 139 18264488378836121373 14118638 360 18342177799816624718 14340393 91 18129648829623600845 15064986 266 18411419514653439863 15131766 46 14348371175159662015 15347591 1 18410572873230285834 1577012 14 18186795899217093056 19301676 85 18124601881656863183 19315958 150 18410578348886398349 23191077 185 18189887613876133481 23576562 1 18334853966050254261 4073 2 18409732872158186208 4403749 210 18270116941634972900 44880568 143 18262522606216737124 4874694 18 18413103936397023112 50009960 94 18116138997426701354 5265222 85 18409727332119931021 57527295 17 18337656603845535867 6086070 43 17489582385387226345 6691757 9 16009024033880597272 6698420 124 18198073478245743065 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 825.77 27.74 6.23 1.82 26.79 3.04 -0.59 -21.34 7.87 -7.22 1.44 -2.01 1.51 4.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1754.801 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 467.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 61 39 35 62 60 46 10 17 5 16 19 50 55 54 9 51 53 8 30 40 13 41 36 52 18 34 57 63 58 37 33 42 44 45 23 47 11 21 27 29 31 24 48 56 28 43 22 12 4 59 14 6 15 3 7 32 38 26 20 2 49 25 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.18 10 0.05 18 0.18 19 -0.14 2 -0.08 20 0.17 21 0.44 22 0.05 23 0.08 24 -0.15 25 -0.24 26 0.71 27 -0.15 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 0.32 33 -0.15 34 -0.15 35 0.18 36 -0.14 37 -0.15 38 0.66 39 0.14 4 -0.36 40 0.28 41 0.28 42 0.28 5 -0.57 58 0.37 59 0.15 6 -0.43 60 0.15 61 0.15 64 0.15 65 0.15 66 0.15 7 -0.57 8 -0.57 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 10 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 donor 5 10 25 27 28 29 rings 5 2 8 19 20 21 rings 6 11 12 13 14 15 16 rings 6 22 23 24 30 31 35 rings 6 27 28 33 34 36 37 rings 42 0 0 0 0 0 0 0 1 3