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-1.6794 -2.9251 -0.4086 2.5391 1.3025 -0.1622 0.1035 -0.9462 -1.5792 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0308A52500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.6706 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.771 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 15814549340373585570 10290309 65 18339934744435639030 10675989 125 17690559684798348712 10764073 3 18127716987630697843 107951 10 18261386728978974883 11399939 17 16465045660862311778 11991303 11 18333449828959209023 12788726 201 17823964827135548219 13257819 37 18261662710993278741 13690498 29 18190468348982724242 13785724 45 17541665349990990595 13941206 138 18263359205341409299 14040222 220 18200885096822948660 14068700 675 12607108651792774276 14251757 5 18412263956430962520 14747281 78 17609500419729976321 15163728 17 18044368336666744165 16067689 391 16697275243580011982 16067689 68 12390691658904080012 17627616 140 17906177243995000418 19304144 158 18121209047078706800 19309040 13 16805606898016307992 19958102 18 18340206272499486316 20775438 99 16480447422464800525 21133410 230 18189920685456713195 22393880 68 18261669363660588056 22849339 104 18335695074716026161 23559900 14 18130781304941413976 24771750 20 17689138030108548245 3298306 158 18270099233326464961 3383291 50 17917418835233883159 354706 132 17895209826646927214 4015057 19 17131537440525423032 4058900 60 18120654630750003209 4394409 98 17973713685000696506 4409770 3 18412266168191485411 484985 159 18201455700033564123 50009960 94 10589460830644894965 508706 21 18339355374346802958 513202 73 18189908693201056803 5265222 85 18409164394382219845 6009941 240 18408604756454381390 6376802 90 18338221769638572384 6898599 12 18187085074352948300 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 685.39 13.72 5.67 2.13 25.03 4.99 -0.18 -4.22 8.16 -7.41 -0.42 -1.13 -0.41 4.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1529.068 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 35 78 46 52 10 30 38 45 72 68 37 13 82 75 23 71 14 49 85 74 67 3 86 62 39 58 16 66 5 70 33 80 40 28 20 44 9 53 27 83 60 63 22 79 51 32 7 61 36 57 31 29 2 17 21 34 54 8 15 6 26 84 25 50 41 19 55 56 11 65 43 4 76 47 77 48 18 81 42 64 12 69 59 24 73 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.18 11 -0.14 12 0.31 13 0.62 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 1.16 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 0.18 34 -0.15 35 -0.15 38 0.4 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.62 7 -0.62 8 0.51 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 5 donor 3 5 6 9 cation 3 6 7 13 cation 6 10 12 19 22 25 26 rings 6 11 15 16 17 20 21 rings 6 14 18 24 27 29 30 rings 6 23 31 32 33 34 35 rings 6 6 7 9 10 12 13 rings 35 0 0 0 0 0 0 0 1 3