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1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 8 19 21 50 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 1.4878 0.2267 1.3867 -5.2733 -4.9318 -4.4089 6.1465 2.5185 9.0243 0.5038 -0.2635 4.8868 7.0186 6.8302 3.7927 2.1723 8.3401 8.1524 0.8404 1.4962 2.0134 10.283 -0.6998 1.0291 -0.7457 -1.8298 -1.9217 -3.0058 -3.0518 -1.4502 -2.671 -1.3994 -4.2775 -3.8409 -2.5693 -3.79 -6.534 -4.986 -6.4337 -7.4974 -6.5681 4.9935 4.5646 6.5265 7.2201 7.0268 6.2115 3.6761 4.0474 2.9037 8.9755 8.148 7.9488 8.6491 1.6874 2.9693 10.9484 10.8115 10.1309 0.1237 -1.8598 -0.3944 -1.93 -3.8646 -2.7245 -0.4925 -4.789 -2.4831 -6.9273 -6.3974 -4.4099 -4.5846 -7.0375 -6.8442 -7.107 -7.6281 -8.4736 -6.1958 -6.0063 -7.6184 -0.9803 -1.0981 2.7057 -3.8052 4.1979 -4.9294 -0.2663 -0.2866 0.0097 -1.2907 1.9071 -0.8104 -1.3396 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0.0602 -2.1421 -1.7776 -1.4847 -1.7815 2.0425 0.985 0.9319 -3.8006 -4.1006 -3.8305 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C59DFF00000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 124.4088 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 11297750 10 18058728147166339848 11991303 11 18337954472295170422 13150687 139 18193001405172990532 13540713 4 17917136300223027968 13690498 29 18201157754042336986 13911987 19 18196653986605534080 14556957 393 18189634898305846836 15198563 99 18411412956085131925 15276724 80 18199755919951074872 15444296 7 18189355531562511652 18365409 1 18409449150629269789 20775438 99 17628637449280154622 23516275 137 15983993501587960789 23576562 1 18334020527614758196 3103668 31 18410569617913548807 354706 35 18119803609130088077 4066623 53 18195809793650517757 4409770 3 18200883893788960666 44426701 291 14475804542617375813 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 793.36 22.37 7.9 2.32 49.71 0.09 -0.54 1.36 -13.48 -27.79 -3.56 -2.25 1.85 4.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1654.613 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 454.4 Conformer RMSD 7 2010.07.16 1.4 Diverse Conformer ID List 6 2012.02.08 3 14 17 41 48 11 6 15 35 23 33 19 45 8 47 20 21 43 37 18 44 13 7 49 9 1 40 39 28 10 38 27 16 36 26 24 42 5 4 46 30 22 32 12 25 31 29 2 34 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.38 10 -0.24 11 -0.55 12 0.27 13 0.27 14 0.27 15 0.3 16 0.36 17 0.27 18 0.27 19 0.57 2 -0.57 20 0.5 21 0.06 22 0.27 23 0.12 24 0.57 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.57 30 0.12 31 -0.15 32 -0.15 33 0.63 34 -0.15 35 -0.15 36 0.08 37 0.28 38 0.28 4 -0.43 5 -0.36 6 -0.57 60 0.15 61 0.15 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.81 8 -0.66 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 41 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 cation 5 8 10 16 19 20 rings 6 23 25 26 27 28 29 rings 6 30 31 32 34 35 36 rings 6 7 9 13 14 17 18 rings 41 1 0 1 0 0 0 0 1 4