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0.1479 0.6902 2.2883 2.2494 -1.493 -0.0925 0.8892 2.2826 -1.4638 -1.4658 0.1603 0.9355 -0.9723 -1.8462 1.5586 1.2203 1.4922 -2.0472 -2.4487 1.9156 -3.5254 -3.3884 -2.7733 1.798 0.981 -0.6757 0.5945 1.3889 0.3116 0.6933 -0.9204 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0316F58F00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 52.0546 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18192976150126915218 10906281 52 18337403706889648274 1100329 8 17977101585463711488 11488393 25 10087098399902915181 11513181 2 17417256412081060831 11578080 2 14762976016225568273 11582403 64 16263764608579340216 12166972 35 18270672190854275769 12403260 363 18197775708157173311 12422481 6 18187358818214154060 12788726 201 18261966145715793516 13004483 165 18189321403614708168 13132413 78 18413107290223259793 13134695 92 18334568079560997861 13140716 1 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8509985 295 18335140916687448433 9777508 108 17691971457791573817 9971528 1 18340774736974800295 9981440 41 17472972287060709465 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 548.66 9.98 3.92 1.73 6.67 3.27 0.82 -1.99 -3.54 -1.91 0.37 -0.37 -0.07 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1157.231 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 308.1 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 2 44 7 83 37 27 64 52 74 29 68 88 19 31 24 89 95 72 82 14 78 75 55 21 3 46 23 18 33 73 91 96 39 59 65 66 9 98 94 61 81 85 70 56 92 10 97 1 67 53 38 20 15 11 25 26 69 36 48 41 22 42 58 62 6 77 93 12 4 90 16 35 50 32 30 43 40 51 17 34 84 8 49 54 79 60 63 76 80 86 87 71 13 5 47 45 57 28 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 12 0.5 13 0.57 14 -0.14 15 0.48 16 -0.14 17 -0.15 18 -0.15 19 0.57 2 -0.28 20 -0.04 21 -0.15 22 -0.14 23 0.14 24 -0.15 25 0.14 26 -0.04 27 -0.15 28 0.18 3 -0.57 4 -0.73 40 0.37 44 0.15 45 0.15 46 0.06 47 0.15 5 -0.66 51 0.15 55 0.15 6 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 5 2 20 24 26 27 rings 6 14 16 17 18 21 22 rings 6 6 7 8 9 10 11 rings 28 1 1 0 0 0 0 0 1 2