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1.4374 -1.7293 1.0403 1.7988 -0.9013 1.6154 -0.3802 1.9466 -1.9945 1.2526 2.8061 -2.6015 -2.8623 0.0925 -0.9014 -0.4367 0.5236 2.3009 2.741 -2.5023 -1.4307 1.6463 1.2848 0.2451 -2.3036 -2.3469 -0.6699 2.0363 -2.6687 2.6726 -0.5256 -0.3715 -1.9594 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043E432600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 71.5108 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.963 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11014199 57 18339921631578380102 11552529 35 18341039745083541992 12422481 6 18052012197606539985 12553582 1 17912096241572911565 12633257 1 17703786981805642728 13947920 24 9077671907521734990 14114207 22 16375780173404732633 14251757 17 12324520866736520448 14674994 50 18044351877718836404 14725015 67 17110735466738387371 14844126 61 18337382730274675858 150020 26 17129340555978987926 15003188 105 17619910998962779079 15320294 125 17752489746178765762 15403338 16 17459480948727845379 15475509 35 16962122709587068107 16728300 4 17824828837037357139 17809404 112 18193811924961114789 19026451 147 17908691079483963143 19315092 285 17828184825113056366 19319366 153 17255399847744660628 20775530 9 18190463955162562999 21033648 29 17843690962774045432 21133410 52 17405972438294765872 21315759 227 17459196359446203634 21421861 104 18265070191268217097 229767 44 18122903123116929058 238918 7 17838059195597138407 3383291 50 18340481163370401451 345986 75 17555468575973862211 404807 78 15875605165413638490 5080951 261 17027099032161061600 5265222 85 17258526356877888574 5309563 4 17621037994534356351 6823239 73 17558020413079973276 7097593 13 18339090370664397231 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 561.07 10.1 5.68 1.99 6.44 0.28 0.14 7.5 -4.9 -3.76 1.03 0.58 0.2 -3.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1204.372 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 310.9 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 1 29 80 8 23 11 39 71 84 6 72 49 62 27 43 58 21 77 57 2 12 54 76 15 47 73 60 36 82 68 33 4 24 40 44 55 48 18 51 16 19 26 67 79 5 32 35 41 70 56 10 64 69 45 34 17 37 52 66 25 22 75 7 65 81 50 20 74 3 53 14 31 9 42 28 78 46 30 61 59 38 63 13 83 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.19 10 0.28 13 0.27 14 0.27 15 0.14 16 0.14 17 -0.14 18 -0.14 19 0.08 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 0.14 3 -0.36 4 -0.68 46 0.36 47 0.15 48 0.4 49 0.4 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.9 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 cation 1 6 donor 6 17 19 21 22 24 26 rings 6 18 20 23 25 27 28 rings 6 2 7 11 15 17 19 rings 6 3 8 12 16 18 20 rings 29 4 4 0 0 0 0 0 1 1