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-0.5879 -0.6889 -1.1534 0.1237 0.2541 -1.346 -1.2543 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003F412500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.0598 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18412259571258914166 10871710 139 18412258441951397855 11211813 163 18339933624028624830 11434127 23 18343579642608280412 11476731 118 17691688209917165856 11828042 279 17399788308197247165 12100795 323 17902788557600293821 12422481 6 17836054829404095594 12788726 201 18338790212495740982 12978246 48 18337384950719993993 13761468 95 17988095378231856120 14114206 34 18197752557660975981 14251751 93 18413384328308843278 14251757 17 17703244909630452678 14251757 5 18341612676330007926 14251764 75 18125727781563783889 14713325 29 18266466588416322074 14790565 3 18335423414156318122 14840074 17 18409733971959873275 15021287 119 17603861183836381110 151778 21 17837491856419437401 15183329 4 18261387889184972030 15264996 163 18261951955302240085 15463212 79 18410567370907129394 15575132 122 18408317766470487957 20580484 21 15961742418363376688 20764821 26 17758689127765104664 20775438 99 15893872481588914798 21475661 188 16968292614658911489 22907989 373 18267844135273218055 3610482 184 18189354509924200660 437795 83 17831592234172391396 444769 64 18333731291811043442 469060 322 15141240021981974211 5048184 11 18268423551540453593 50677037 204 18263362667570983388 5283173 99 18270962449186903648 53794403 172 17691124838602476653 550186 7 18201441415141064654 5895379 119 18339344337014185906 9980921 221 18191045554829575820 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 541.01 12.32 5.43 1.52 21.17 1.9 -0.02 6.35 -2.47 -6.33 -0.48 -1 -0.61 -2.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1131.666 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 3 110 56 18 50 31 16 33 54 93 20 11 59 100 97 42 43 96 21 40 62 60 111 12 26 22 67 39 92 14 8 53 10 73 17 38 108 71 89 65 6 79 30 91 112 69 37 82 36 25 4 2 27 47 90 85 58 101 95 5 23 44 72 75 29 46 74 106 52 32 51 88 63 107 76 104 19 102 48 83 28 13 86 94 68 77 78 84 35 61 24 103 99 105 34 57 15 9 109 64 55 98 70 7 66 80 81 49 41 45 87 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.57 11 0.06 12 0.06 13 0.42 14 0.42 15 0.09 16 0.09 17 0.08 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.28 28 0.28 3 -0.53 4 -0.53 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.45 48 0.45 5 -0.36 6 -0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 3 7 9 11 hydrophobe 3 8 10 12 hydrophobe 6 15 17 19 21 23 25 rings 6 16 18 20 22 24 26 rings 28 0 0 0 0 0 0 0 1 42