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PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 16515690984046700274 11135609 12 17917988412664421386 11135609 201 10737566184660022287 117089 54 18270967976467858063 12120059 20 17487604450163466014 12988421 55 11095892523517208857 13103583 49 13326844535228800396 13383661 66 17988094360383363631 13673619 4 18344145899886952649 13690498 29 18333733503312817749 13782708 43 18201997767908700039 13947930 73 17917429881979336159 14068700 675 18408322176922496020 14251764 30 18271526489640239615 14950920 106 13110381516610581695 14951699 99 10015587237236439863 15082195 135 17095817602400506436 15461852 350 18410013196748481542 15510800 12 17917708037415902919 16110190 28 12319447788367289682 17349148 13 18116439146598493376 19958102 18 17168142360056567986 20105231 36 17968375745997303987 20511986 3 17531252708914364032 20775438 99 17689138428991684907 21033648 29 11675174682702398476 21307412 95 18342167883195691759 23379529 103 18270681012474755319 23569914 2 14131595968106425686 2838139 119 14779539054885663815 3383291 50 17989484139218519463 437815 12 17989208179047777311 58902169 19 17530966843521020766 6009941 240 17203052864151869625 6086070 43 14779551240340826916 999808 66 16988851552998332110 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 656.3 17.82 3.84 2.28 7.63 0.18 0.62 -17.43 -8.18 -6.15 -0.97 1.68 -0.7 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1394.936 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 4 47 68 16 62 71 67 54 53 42 58 70 11 56 7 69 33 35 52 21 51 64 44 43 61 72 41 60 38 22 59 50 36 65 30 49 63 34 25 20 28 13 40 46 57 48 5 66 10 37 39 24 19 45 29 31 27 32 14 55 6 8 26 17 9 1 18 15 2 12 3 23 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.27 17 0.57 18 -0.15 19 0.62 2 -0.57 21 -0.01 22 -0.15 23 0.3 24 0.03 26 0.08 27 -0.15 28 0.27 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.27 33 0.27 34 0.28 4 -0.36 45 0.15 49 0.15 5 -0.81 50 0.37 51 0.4 56 0.15 59 0.15 6 -0.47 60 0.15 61 0.15 7 -0.73 8 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 8 cation 5 5 9 10 11 12 rings 5 6 9 10 13 14 rings 6 24 26 27 29 30 31 rings 6 6 14 18 19 21 22 rings 34 4 4 0 0 0 0 0 1 2