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-0.2839 -0.383 0.4402 -0.0199 -1.6867 0.8284 0.3511 1.194 -0.862 -0.3896 0.8237 -1.2324 -0.1899 -0.0113 1.1755 2.0849 -2.2207 -1.4338 2.1302 1.4239 -1.2819 -2.09 -0.3991 -0.1812 -1.7319 -1.7511 -2.5648 0.8942 1.7638 0.7464 1.4651 -1.5414 1.4983 -2.1798 -0.4513 0.8955 -0.6317 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017C8B0400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 101.1442 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.36 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16515398577829419791 10190206 1 17846224328064820481 10533779 47 14490463159231277424 106641 1 11241969291902875134 10670039 82 16559039268420630259 10906281 52 18114188531800201267 11061554 47 18412538843123747600 11135609 99 9583222960332352729 11135926 11 16630537245299733039 11181472 205 18260268517380031632 11386260 185 16916781924947701664 11409948 41 15913060755606074038 11578821 258 18117564148916181300 13383668 254 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5719381 82 10952044572955003173 5937810 71 18131076992175708617 59682541 35 11602821319888756438 6081469 158 18131074835938237988 6201320 82 18198064669648152573 636775 72 18187365420438952053 9962374 69 9727341421094121450 9980921 7 18040709235891467613 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 652.65 30.34 2.96 1.42 3.83 0.08 0.03 25.68 -8.46 -4.32 -0.15 0.97 0.54 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1383.351 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 369.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 115 76 112 114 55 102 93 57 70 39 47 118 88 54 101 123 120 67 52 126 128 85 73 78 103 59 45 91 69 62 100 46 21 121 50 110 116 31 51 98 81 71 84 24 49 17 48 125 106 68 30 90 27 129 92 63 20 65 113 89 13 127 28 83 56 38 97 58 107 109 44 72 33 104 66 11 25 99 32 23 111 82 9 74 96 117 94 80 79 86 8 124 105 34 40 87 122 35 29 119 22 14 95 15 6 18 16 10 42 37 108 75 60 43 36 12 7 61 41 77 19 5 26 64 4 53 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 1.2 10 -0.62 11 -0.41 12 0.91 13 -0.62 14 -0.6 15 0.18 18 0.37 19 0.37 2 -0.19 20 0.3 21 0.41 22 0.13 23 0.34 24 0.18 25 0.41 26 0.47 29 0.1 3 -0.02 30 0.19 31 -0.15 32 -0.01 33 -0.15 34 -0.15 35 0.11 4 -0.52 46 0.15 5 -0.52 53 0.4 54 0.15 55 0.15 56 0.15 6 -0.65 7 -0.65 8 -0.84 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 14 cation 1 14 donor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 10 13 26 cation 3 24 27 28 hydrophobe 3 8 10 21 cation 3 9 11 23 cation 5 3 9 11 20 23 rings 6 10 13 21 22 25 26 rings 6 29 30 31 32 33 34 rings 6 8 15 16 17 18 19 rings 35 0 0 0 0 0 0 0 1 3