66878710 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 16 9 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 13 13 15 15 16 16 16 17 17 18 18 19 19 20 20 6 10 21 7 9 10 8 12 28 10 14 14 8 22 23 24 25 11 26 27 31 32 33 16 29 30 14 15 34 35 17 18 36 37 38 19 39 20 40 21 41 21 42 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 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 1.9926 -4.9129 2.8504 1.8816 0.6729 0.4564 2.7488 1.9844 4.1303 1.8393 5.119 1.1268 -1.4588 -0.0582 -2.3754 1.0239 -2.9454 -2.6626 -3.8028 -3.5202 -4.0902 2.2443 3.7491 2.5038 0.9829 4.5678 3.9984 1.4288 0.1146 1.6164 4.7506 5.3129 6.0716 -1.3764 -1.8995 2.0156 0.5071 0.4615 -2.7295 -2.2238 -4.2467 -3.7434 2.8178 -1.7218 0.3905 -3.1994 1.1362 3.3059 -0.9252 -1.8928 0.6591 1.2939 1.3445 -4.126 2.4042 2.2925 1.3094 -5.493 1.3374 0.2575 0.3136 -0.7662 -0.7381 -0.8104 -1.3188 -1.9852 -1.4958 -0.2921 1.2336 -3.1059 -3.7436 -4.2432 2.3165 0.734 1.5051 2.4256 3.3715 -5.9257 -5.4324 -6.1788 2.1515 0.2211 0.3349 -1.5858 -0.8104 -0.7189 -0.0614 0.347 0.5502 -0.3605 0.6033 -0.2908 -0.7492 -0.036 0.1788 -0.4851 0.9037 0.336 0.4734 0.17 -0.7994 1.3433 -1.2023 0.9405 -0.3323 1.5716 0.8248 -1.2527 -0.498 -1.0795 -1.6726 1.2558 -0.6628 -1.459 0.5198 1.067 -0.3356 1.9984 0.6273 0.3395 1.1337 -0.4717 -1.4863 2.3368 -2.1931 1.6171 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FC7CF600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.8837 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18123467447834060828 11069576 57 18268974415414271959 12553582 1 18120666737908765794 12839892 36 18266162956288030322 13122387 1 18268149764666667599 14251757 5 17977406137246748750 14787075 74 17846216734842559992 14844126 61 16532854089509413418 14863182 85 18336560360460479428 14916288 52 17618508683613919022 15110567 62 18267302217722475415 19930381 70 18337671919604084451 20028762 73 18272368664297957574 20775530 9 17910952448516270155 21285901 2 17749938961012368109 23559900 14 18050557448864186072 238 59 18190172571859856683 4280585 95 17758108203705735602 46194498 28 17749670791876073373 463206 1 18126841836235277391 474229 33 18409729586803805184 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.82 8.52 5.62 1.05 2.31 9.39 0.01 -0.27 -1.17 -4.09 -0.32 0.71 -0.18 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 823.531 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 103 51 11 98 26 32 102 37 28 5 75 89 16 49 55 38 84 93 20 96 68 78 29 87 56 13 77 8 39 19 23 44 70 7 91 33 80 61 60 10 69 76 48 79 74 101 71 54 65 99 66 90 100 88 34 43 85 73 25 22 67 4 27 52 40 62 81 12 95 30 42 18 9 94 64 59 46 24 47 53 57 45 92 31 15 83 6 2 86 58 72 97 21 35 41 3 63 50 36 82 17 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 0.18 10 0.46 12 0.27 13 0.32 14 0.34 15 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.19 28 0.36 3 -0.82 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.51 7 0.37 8 0.27 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 cation 1 4 donor 3 3 5 10 cation 3 5 6 14 cation 5 1 5 6 10 14 rings 6 15 17 18 19 20 21 rings 21 0 0 0 0 0 0 0 1 1