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7.0859 7.6015 6.3935 7.421 -1.1105 -0.3059 -0.5326 -1.4686 0.1602 5.5152 2.2128 4.0228 1.6797 5.9163 -0.9488 -3.3673 -2.9279 -5.3341 -2.3565 1.0803 -3.7657 -0.4918 -5.5689 -7.7766 -7.6479 -9.866 -9.804 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6EA7C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 165.9214 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 16102387847992406832 11115154 58 15818092714520188261 11331351 85 14885841080140949319 11578080 2 15248665555564503337 11607047 403 15093569621934518137 11720765 8 15597696763831524996 1200032 147 13128908008239385660 12355185 293 15167876691917952516 13947947 73 14799709540221739534 14068700 675 15673975305598177105 14415361 349 15750826654822895970 14537116 161 15162249378806884748 15183329 4 15813871676390564598 15439362 3 15375053360093262820 18365409 1 15464563321689408453 21033648 29 13343968063016084771 21779490 27 15535490729664653013 23559900 14 15094976992348862111 3388396 114 16675765656018907664 4066623 53 15527887619358496829 513532 50 15024051972512571269 6697151 62 15171826309563205108 6700243 42 16547707851834674976 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 856.23 20.02 5.45 2.67 30.08 6.06 -0.21 -22.05 10.3 0.02 -1.77 -2.07 1.64 -3.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1849.352 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 465.1 Conformer RMSD 7 2009.12.02 1.2 Diverse Conformer ID List 6 2012.02.08 1 82 51 57 11 38 54 19 33 22 35 66 81 58 70 32 65 10 44 24 62 36 37 78 9 84 75 63 69 59 40 53 15 77 72 25 55 5 49 76 14 48 60 79 46 6 43 12 13 68 67 73 56 26 42 41 39 45 71 74 17 4 80 83 3 50 85 61 2 30 31 20 86 21 7 23 34 18 27 8 16 29 28 52 64 47 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings 44 3 3 0 0 0 0 0 1 2