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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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 -7.988 5.8935 0.7726 2.6446 -2.2418 4.9126 -4.9251 -5.0436 0.5131 -1.5071 -4.9492 5.4929 6.4804 6.0579 7.8557 7.4341 8.4102 4.1416 3.5094 2.1662 1.8584 -0.1544 2.8307 3.1978 3.4138 -3.8677 -6.0761 -2.4879 -5.6496 -4.229 4.3604 4.1444 -4.9056 -6.6165 -7.4267 4.7257 -7.971 -8.3677 -4.9661 -9.0007 1.4571 6.1007 5.3463 6.134 6.5796 6.1347 5.3742 8.5499 7.784 7.3374 7.8325 8.6177 9.364 4.2603 3.4709 4.1402 3.4062 -1.8071 3.1341 -3.5826 -3.9729 -5.6762 4.4244 -6.3075 -9.4283 -8.5945 -9.8553 -9.3568 0.6936 1.6871 1.0626 6.4505 5.8915 6.8878 -4.9641 -1.4404 -4.5013 2.0391 -1.9265 -1.2484 -2.564 -3.9255 -2.269 -0.4355 0.8697 -0.3233 2.925 1.8748 3.6338 2.4801 4.2361 3.1912 2.2855 1.6859 1.072 -0.1975 0.6726 -1.238 -2.0721 -1.4128 0.4348 0.4559 -0.0809 1.7383 1.7005 -2.418 -3.0773 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2012.11.26 109.5171 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.126 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18411134758121287119 10677351 14 18341897381797079551 11093857 5 17459769166265777699 11135926 11 18339067294090264324 11181472 205 18272093751504183393 12522641 33 18410295852698864852 12539765 74 18335988683598373140 13540713 5 17843982364006123400 13782708 43 18201993353473850739 14068700 686 17908695482315415929 14118638 360 18341325695553363975 15064986 266 18411699907746726191 15183329 4 18265052428153412385 15347591 1 18411135848942889967 15890870 6 18339084904437859708 19315958 150 18408042892954151493 20578428 11 18408324376483269344 23559900 14 18272924995294851283 24771293 8 18113897216890236380 335507 130 18265054803006875101 3411729 13 18408320004343777208 4073 2 18187365471534993419 5109719 28 18262810682458007024 9831232 110 18200595774762263055 99344 41 18335983159463386580 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 827.64 28.5 5.81 1.62 29.86 0.74 -0.07 -19.68 -5.91 -9.71 -0.96 -2.83 1.49 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1761.868 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 468 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 47 69 57 99 64 105 26 31 104 106 20 103 12 107 108 34 86 76 18 32 49 98 17 109 63 54 110 92 35 19 52 80 83 53 94 15 72 56 23 78 91 96 68 58 50 93 14 90 102 51 81 41 111 73 22 95 38 25 30 40 112 74 28 16 33 27 60 46 113 66 75 84 42 4 37 77 39 88 97 87 62 55 100 79 43 85 3 82 48 65 61 44 29 101 67 89 71 10 21 9 59 24 70 2 6 45 5 36 13 7 8 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.18 10 -0.49 11 0.05 19 0.18 2 -0.18 20 -0.14 21 0.17 22 0.44 23 0.05 24 0.08 25 -0.15 26 -0.24 27 -0.15 28 0.71 3 -0.08 30 -0.15 31 0.08 32 -0.15 33 0.32 34 -0.15 35 0.18 36 0.18 37 -0.14 38 -0.15 39 0.66 4 -0.36 40 0.14 41 0.28 42 0.28 5 -0.57 58 0.37 59 0.15 6 -0.36 60 0.15 63 0.15 64 0.15 65 0.15 7 -0.65 75 0.5 8 -0.57 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 10 donor 1 11 cation 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 39 anion 5 11 26 27 29 30 rings 5 3 9 20 21 22 rings 6 12 13 14 15 16 17 rings 6 23 24 25 31 32 36 rings 6 27 29 34 35 37 38 rings 42 0 0 0 0 0 0 0 1 3