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-0.0016 0.8231 -1.1031 0.8602 -1.0661 -0.0844 2.2554 1.399 -1.9525 -1.1357 1.3402 2.2031 -1.1209 -2.0129 1.0949 -1.411 1.5221 -0.7066 0.3946 -1.4618 1.4653 -0.7047 -0.1552 -0.0253 1.5724 -1.8716 1.6325 -1.8079 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0364A71900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 114.961 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.017 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18267022766081530074 10119406 146 17621323434114820902 10864689 126 17617949032490904029 11991303 11 17971484995867564668 12156800 1 18196118588845575189 12166972 35 18129665330155112611 12645989 146 18269551796948645327 12788726 201 18334005077878429195 13383665 225 18261690237575978868 13383668 254 15841251689708973066 13590594 115 18412542149868165983 140371 6 18189623902804420506 14713325 29 18268991990399120119 14866123 147 18337954468258756945 14955137 171 18265895954987434735 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7.24 1.09 5.12 6.55 -0.03 -12.98 -0.87 -11.77 0.63 -0.52 0.04 1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1496.839 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 384.9 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 3 5 13 15 16 7 20 18 8 17 10 19 6 9 11 14 12 4 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 49 1 -0.11 10 0.37 11 0.37 12 0.37 13 0.37 14 0.11 15 0.1 16 0.21 17 0.47 18 0.09 19 0.47 2 1.45 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.01 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.11 4 -0.57 44 0.42 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.65 7 -0.84 8 -0.84 9 -0.75 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 6 14 16 17 18 19 20 rings 6 15 21 22 25 26 30 rings 6 18 20 23 24 27 29 rings 6 28 31 32 33 34 35 rings 6 7 8 10 11 12 13 rings 35 0 0 0 0 0 0 0 1 3