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1.232 0.4681 1.9604 -1.5225 0.6827 -0.8898 -0.4799 0.454 -2.7672 -1.1923 1.3131 1.3967 0.2759 -1.6327 -0.2141 -1.0616 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FEC1D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 67.5318 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 106.704 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18338786910557181306 10366900 7 18129090302600121720 10411042 1 17616252919767511587 10498660 4 18342460300673600432 10675989 125 17981323383016959761 11405975 8 18339923697325131226 12107183 9 18116979015276152386 12173636 292 18335423448315882471 12390115 104 18341625797450088849 12403259 415 18339369577903669629 12553582 1 17685515520724481099 12633257 1 18191568797282428162 12788726 201 18266159803592546307 12930653 34 18337952415296447058 13140716 1 18191586354903252451 13583140 156 18129096904593057690 13878862 14 17177980533174795965 13955234 65 17686624546421248985 13965767 371 17750789935340228012 14081887 123 18265615574763180427 14178342 30 18261395615055488958 14251764 38 18338797948143765548 14466204 15 17688583862718882688 14747281 78 17485962685766326677 14848178 96 18269269063203527649 15196674 1 18412262804989304516 15295992 7 18338804394514630515 17980427 26 18122606285005193255 20510252 161 18412829092728316635 21033648 29 18262805060013396373 21279426 13 18272942596719657196 21401589 2 18412548699904335113 22182313 1 18057622021594824134 23557571 272 18342185504776729932 23558518 356 18259990391797914563 23559900 14 18199749129460411726 2838139 119 18058720438296485828 495365 180 17774148007816071612 508706 21 18339926016660536716 5104073 3 18335143050869334002 59124914 9 17978232660373284937 633830 44 18198616640798839669 7808743 9 18334864956406944308 9709674 26 18341334473976075526 9981440 41 18410569617370730482 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 465.52 10.71 4.27 1.26 4.73 1.13 0.29 -10 -0.96 -4.44 -1.18 0.63 -0.2 1.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 952.56 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 265.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 70 58 66 73 47 71 77 35 34 51 41 14 65 21 27 52 74 9 38 59 68 3 40 60 2 20 79 12 39 19 53 49 4 48 13 42 63 62 24 30 17 55 46 72 5 8 43 26 15 33 64 36 7 25 31 23 61 54 50 18 75 32 78 6 67 37 76 69 16 57 56 28 11 44 22 10 29 45 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.56 10 -0.68 11 -0.57 12 -0.73 13 0.28 14 0.28 15 0.56 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.3 21 0.56 22 0.28 23 0.28 24 0.28 25 0.57 26 0.06 3 -0.56 39 0.37 4 -0.68 40 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 48 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 2 15 16 17 18 rings 6 3 13 14 19 20 21 rings 26 10 9 1 0 0 0 0 1 2