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1.2775 -0.4407 1.4867 -0.2422 1.8125 0.0876 -0.3378 0.3735 -0.1214 1.6126 1.0719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436805500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 38.1039 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17895207623207033845 10533779 1 14116365426260668658 10533779 47 15936696961437792041 10554248 39 18187358874122855623 10625338 131 18261958436888469797 10692045 39 17822007592805139979 11408170 132 11815900012401587611 11443803 9 18201427087816525463 11475781 23 17561086916792091349 11476731 38 12031784790966070339 11478447 147 15266760197042772817 11607047 191 16988545928512662202 11638347 137 15936416637570000793 12107183 9 18259981582935515226 12422481 6 18333725810773170054 12661589 4 10953722427319635400 12778500 126 18410285913732754562 12838862 33 18341603782328671409 13422730 43 18411135871277511123 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Scientific Software 2019.06.18 320.9 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 108 106 114 48 35 112 81 37 113 101 22 104 52 56 78 41 46 63 33 117 84 2 86 38 88 82 90 118 70 76 100 103 36 66 94 54 47 111 65 73 13 16 110 61 96 97 77 57 83 39 71 32 5 91 92 67 95 34 60 23 51 74 62 109 107 75 53 105 25 49 11 26 99 17 72 79 68 87 98 64 69 50 28 115 12 55 18 43 31 21 9 44 30 14 85 59 116 24 10 42 6 29 3 7 93 27 102 45 4 119 8 40 58 20 19 15 80 89 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 1.45 12 0.36 13 0.36 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 0.05 21 0.17 23 0.06 24 -0.11 26 0.44 27 0.57 3 -0.65 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 51 0.15 52 0.37 6 -0.85 7 -0.57 8 -0.49 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 8 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 2 7 21 24 26 rings 6 15 16 17 18 19 20 rings 6 6 9 10 11 12 13 rings 28 0 0 0 0 0 0 0 1 5