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1.5573 -0.1858 -1.1986 0.546 1.4736 0.3354 0.0383 1.8177 -0.0037 -0.6467 -2.7763 -2.2282 0.8866 -0.6877 1.2008 -1.4598 1.3914 1.6079 2.3362 -2.2016 -2.9494 -1.3629 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04398D5800000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 105.1518 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.106 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18411704249088919344 10622 236 18413107264743339979 10693767 8 18269543001066521767 11135609 149 18125693881803271421 11135926 11 18120107326935121260 11607047 403 18127393765429250872 11719270 70 18048877687213515584 12107183 9 18268446654681664641 12147406 95 18341905107715349150 12422481 6 17275108288824994863 13540713 5 18339942440552803369 14026016 60 18127111187100379551 14068700 675 18411979126873745179 14114206 34 17023758784065056536 14866123 147 18267591200359775945 14904385 45 18260278451212730795 15183329 4 18265049327350463693 15250474 111 18044380414125667898 15705408 1 17897755148609794148 15721738 15 17967524679644797931 15803439 3 16741466067135142652 17492 89 18412266125094190780 17909252 39 18268149936444273985 19315092 285 17846780736576983978 20691028 202 8142090857845905927 20775438 99 18121206838558006282 20775530 9 18339099115465835864 21133410 58 18266164206024358423 21307412 95 18124883347747792469 21703447 108 18412542145821398312 21895439 516 18120356904503996279 23559900 14 18409726266256099817 23569914 152 18122593156392729359 23622692 118 18410858728962530808 25222932 49 17839187646778151079 3534868 343 18192726745978070029 397830 11 18124859177028254618 4280585 95 18335699373962601586 44880168 125 17767139609148210946 46194498 28 17606114237511888397 5951187 136 14562812226507398446 59682541 52 18266167526270318271 6058803 2 18268171823418857161 613672 6 18335419131330541963 7970288 3 18265333915551703962 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 595.92 16.28 6.67 1.48 13.36 3.6 0.15 -25.81 4.77 -0.84 -0.29 -0.49 -0.84 -3.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1274.634 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 331.2 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 3 42 16 80 97 99 103 26 79 64 104 85 52 74 76 29 88 63 18 90 31 38 75 8 95 54 71 106 48 100 68 15 93 44 27 108 101 86 89 28 46 77 24 59 67 81 22 14 53 34 60 107 62 66 78 92 5 12 72 98 70 25 32 69 65 91 21 4 56 36 102 58 84 35 45 96 49 20 40 37 41 87 17 10 1 33 43 51 55 13 61 9 30 6 94 39 73 83 2 50 57 82 105 19 11 47 7 23 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.18 13 0.27 14 0.27 15 0.28 16 0.54 17 0.08 18 -0.15 19 0.08 2 -0.19 21 -0.15 22 0.31 23 0.41 24 0.47 25 0.28 26 0.1 27 0.19 28 -0.15 29 0.18 3 -0.36 30 -0.15 31 -0.15 4 -0.36 45 0.36 46 0.36 47 0.15 48 0.15 49 0.4 5 -0.81 50 0.15 54 0.15 55 0.15 56 0.15 6 -0.99 7 -0.62 8 -0.6 9 -0.62 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 12 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 8 donor 3 7 9 24 cation 3 8 9 23 cation 6 17 18 19 20 21 22 rings 6 26 27 28 29 30 31 rings 6 5 10 11 12 13 14 rings 6 7 9 20 22 23 24 rings 31 0 0 0 0 0 0 0 1 3