60160473 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 9 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 25 6 14 14 7 11 12 18 22 7 8 9 26 27 10 28 29 12 30 31 11 32 33 34 35 13 15 36 16 17 18 19 20 21 37 38 23 39 24 40 22 41 42 25 43 25 44 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 6 2 7 8 9 3 1 12 4 9 13 36 15 2 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 -7.0599 -1.3392 -1.0961 1.8452 5.1423 -0.0172 0.3982 0.1328 1.0151 1.5248 2.1697 2.2412 3.4748 -1.7618 3.8522 -3.1629 3.3135 4.7544 -3.7809 -3.8614 3.688 4.5976 -5.0972 -5.1778 -5.7956 0.1751 -0.0685 -0.0819 -0.6277 1.2025 0.6822 1.4638 2.1873 1.7816 3.2548 4.3075 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18113625586494779140 10369192 42 18261678176643251388 10411042 1 17834675990130333890 10937287 8 18269265945267585152 11720765 8 17988934336771400876 11796584 16 12247682651458534973 12173636 292 17976533138031305126 12390115 104 18267313207931356130 12730499 353 18410581673159060291 12769317 202 18412537708813920992 12788726 201 17621578932791526374 12895837 130 17831304166241487404 12925494 130 18117827812331179765 13583140 156 17461414976258656627 13828863 39 18335138755955019061 13878862 14 18117813561312368693 13911852 28 9078851674523574512 13944108 23 18267870480102523192 13955234 65 18336826373117763370 14251764 75 18338517576857676748 14347332 77 8862943871244792379 14528608 73 18342733044350504901 1454969 45 18268707389498796263 146900 427 18410575067926588017 14790565 3 18267584791471796412 14848178 5 9223242840091595212 14848178 96 18411131467870480896 151778 21 18410566301882499384 15183329 4 13183029501279840233 15342168 16 18412259545309509047 15475509 35 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60 10735613383094586468 7808743 9 18044938124292645844 7970288 3 9511199438017510368 960060 61 12607403338341796576 9999458 23 18260828155740166014 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.51 13.06 3.89 1.26 15.59 0.73 -0.17 -13.55 0.99 -5.48 -0.39 -0.05 0.28 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1067.127 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 59 17 36 16 9 18 60 43 57 20 62 35 15 19 70 48 56 39 66 64 32 61 40 55 42 69 38 33 25 29 41 68 37 67 7 31 30 46 26 53 44 10 63 21 65 54 8 3 22 2 4 6 47 5 34 52 27 58 23 49 24 45 51 28 11 13 50 12 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.19 11 0.37 12 -0.04 13 -0.18 14 0.63 15 0.03 16 0.09 17 -0.15 18 0.16 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.16 23 -0.15 24 -0.15 25 0.19 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 0.28 7 0.37 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 cation 1 5 acceptor 6 16 19 20 23 24 25 rings 6 5 15 17 18 21 22 rings 8 4 6 7 8 9 10 11 12 rings 25 1 0 1 1 1 0 0 1 1