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-0.3145 0.1485 -0.0976 0.1315 1.3831 2.8629 1.7753 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0140685300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.3072 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11025515021389265611 10050765 1 18056204565800930786 10076449 9 17240482507202638276 10190206 1 18130507436488687481 106641 1 10665229246149661591 10669705 176 18340769243463370876 10670039 82 18343299241753123273 11135926 11 16702306754538124879 11672396 167 18199752441566343782 12107698 1 17346880065611212552 12539747 91 16558740209515150066 12664476 115 18409163312909518277 13726171 33 18044369419579361829 13811026 1 18344149189256511934 13914758 101 18259702298318142664 14068700 675 18201719591393468025 14118638 360 17131561548466706150 14251764 18 11530481142429871890 14294032 229 18198911305974421553 15183329 4 17749100102269868311 15347591 1 17825396438403377590 15461852 350 18273220781144952324 15849732 13 18335701667570258862 19841028 212 17894906292512995610 21298829 104 18260548913539326900 21792961 116 18411138044235641979 23559900 14 18129655451656004688 249057 3 17894911875168307791 335352 9 18187365458660913622 3633792 109 18412265004608944898 4098825 35 18261106344866071519 4325135 7 15123793993689808926 4353968 344 18059014982515247892 4625314 4 11600007652221812883 59682541 35 8646766690699720118 5969126 39 15985107392734159897 6081469 158 18343865511831912252 6691757 9 17775016716270671835 99344 41 18409166589051927287 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 620.11 28.09 2.52 1.14 15.07 1.08 0.19 1.17 -6.08 -2.7 0.29 -1.07 0.71 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1338.158 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 117 81 133 19 66 111 51 121 62 80 79 118 29 136 31 113 59 27 84 91 135 128 99 112 2 60 11 54 106 43 86 73 68 58 119 46 87 22 107 63 122 24 98 55 103 134 143 126 37 125 23 115 102 5 116 141 138 129 34 140 110 3 38 17 56 127 45 105 28 94 130 61 90 21 36 92 114 123 25 32 48 137 108 83 142 50 71 67 96 41 89 74 15 109 95 30 139 12 64 131 49 13 100 10 124 144 9 35 77 82 75 76 88 14 26 4 7 104 120 18 85 20 97 52 69 6 16 33 47 44 145 39 101 132 65 42 40 72 70 78 8 53 93 57 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.08 10 0.03 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.14 16 -0.18 17 -0.15 18 0.11 19 0.33 2 -0.36 20 0.04 21 0.23 22 -0.15 23 -0.15 24 0.14 25 0.28 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 31 0.49 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 6 0.08 7 -0.14 8 0.42 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 4 19 20 21 rings 6 20 21 26 27 28 29 rings 6 6 9 10 11 12 13 rings 6 7 14 15 17 22 23 rings 31 0 0 0 1 0 1 0 1 1