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-2.3164 -3.1432 -2.0519 0.4272 -0.8127 -0.3909 -1.0095 0.6489 -0.1176 1.4708 -1.9958 -1.6164 -0.7597 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A5D53D0000000F Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 408.0322 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 92.552 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18408036304236702366 11135926 11 18337107870481705735 11578080 2 17971463002237250053 117089 54 17983023259013158574 12107698 1 18411419484519966962 13782708 43 17894912885018028322 13811026 1 18333167284883956947 14856354 85 17703510003976098253 15001296 14 18260264187911131650 15183329 4 18059860575512830422 15911013 46 17908138029578047087 16628084 112 18412829066415596528 19958102 18 18261108569316220158 23559900 14 18267296707416649897 3383291 50 18411979140033752994 3633792 109 18336257968866670533 392239 28 18271538489319792139 4516262 110 18266173010960249884 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 939.74 20.86 4.22 1.99 7.94 1.03 0.78 4.68 -1.64 5.82 -0.34 -2.66 -0.56 1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 2062.51 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 501.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.01.18 15 20 22 21 23 16 17 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.68 10 -0.57 11 -0.81 12 -0.24 15 0.27 17 0.28 19 0.28 2 -0.68 20 0.28 22 0.28 25 0.28 27 0.27 29 0.28 3 -0.56 31 0.28 32 0.27 33 0.28 35 0.28 36 0.28 37 0.28 38 0.63 39 0.09 4 -0.56 40 0.12 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 0.57 46 0.57 47 0.06 48 0.06 5 -0.56 6 -0.56 7 -0.43 71 0.4 72 0.4 8 -0.57 9 -0.57 90 0.15 91 0.15 92 0.15 93 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 1 donor 1 10 acceptor 1 11 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 12 45 46 47 48 rings 6 13 14 21 22 28 30 rings 6 39 40 41 42 43 44 rings 8 11 13 14 15 17 20 21 27 rings 8 13 14 15 16 17 18 19 20 rings 8 16 18 19 23 24 25 26 29 rings 49 14 11 3 0 0 0 0 1 4