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-0.83 -0.8644 2.7269 3.7514 2.0315 1.0303 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01590ABF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 122.8603 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.203 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410291414958112502 10580692 12 18410012143368352585 12522641 33 18198901410880831125 12539765 74 17559958719405579605 13782708 43 18186793674592883666 14118638 360 18336540603490131102 15064986 266 18412825794003685319 15347591 1 18411981369036843886 15439362 3 18054229826776234757 19301679 30 18264218087728006475 2747138 104 18043538419756297738 335507 130 18268429213156851452 4073 2 18335138704673568712 4938544 92 18410578396863599049 5028188 123 18409459102933066956 5104073 3 18260824882763499314 6009941 240 18333735701945728593 6086070 43 17131538514340547297 6698420 124 18268153050907454145 9831232 110 18201169776283404006 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 840.48 27.53 6.24 1.61 19.15 0.72 0.04 16.44 5.55 -8.02 0.89 -2.86 -1.48 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1794.415 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 473.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 17 12 62 84 93 21 97 26 76 68 42 85 73 14 75 88 64 96 31 44 98 46 91 32 49 10 79 53 9 71 95 43 87 30 7 54 55 15 69 94 74 35 24 56 77 16 27 65 13 78 45 61 70 63 80 58 8 20 60 57 86 72 19 90 92 48 11 50 66 52 28 83 41 37 51 89 39 40 59 4 18 23 3 38 82 81 36 67 47 5 29 34 25 33 22 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.18 10 -0.49 11 0.05 19 0.18 2 -0.08 20 -0.14 21 0.17 22 0.44 23 0.05 24 -0.24 25 -0.15 26 0.08 27 -0.15 29 0.71 3 -0.36 30 -0.15 31 -0.14 32 0.32 33 0.08 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 0.18 39 0.14 4 -0.36 40 0.66 41 0.28 42 0.28 43 0.28 5 -0.57 59 0.37 6 -0.36 60 0.15 61 0.15 64 0.15 65 0.15 66 0.15 7 -0.65 79 0.5 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 donor 1 11 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 40 anion 5 11 24 25 28 30 rings 5 2 9 20 21 22 rings 6 12 13 14 15 16 17 rings 6 23 26 27 34 35 38 rings 6 25 28 31 33 36 37 rings 43 0 0 0 0 0 0 0 1 3