20894957 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 29 29 29 30 30 30 9 28 6 7 9 10 11 15 28 43 8 31 32 11 14 13 33 34 10 12 16 15 18 20 21 17 35 22 19 36 19 37 23 38 39 25 40 26 41 24 42 24 44 45 27 46 27 47 48 29 30 49 50 51 52 53 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 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 43 44 45 46 47 48 49 50 51 52 53 0.8171 -4.533 2.2512 0.0383 -2.381 3.3964 2.4071 3.5289 1.0286 -0.1226 1.2945 -1.479 2.3125 3.6324 -2.5511 1.4198 3.7455 -1.6722 2.6395 2.2337 1.2665 -3.8162 -2.9375 -4.0094 1.1091 0.142 0.0634 -3.3455 -2.7367 -3.7423 3.2559 4.3215 3.7173 4.4117 4.5255 0.5587 4.6979 -0.8507 2.7242 3.0408 1.315 -4.6981 -1.4387 -3.0885 -4.9941 1.0472 -0.6729 -0.8128 -1.9094 -2.3244 -4.5724 -3.2641 -4.1608 -1.3931 0.4628 0.1383 1.8901 0.6838 -0.7645 1.4683 -1.5565 -0.3029 0.6773 2.3164 0.2518 -2.396 1.96 0.2662 3.6392 3.2785 -0.1702 4.1193 -3.7063 -1.8616 -0.1415 -0.5778 -0.5633 -4.4824 -2.6378 -3.9481 0.7566 1.2661 1.3273 -1.4769 -0.2374 -0.8799 -2.2056 1.3472 4.3036 3.6458 -0.1777 5.1448 -4.1328 -0.8436 -0.1616 0.9683 -0.904 -0.8805 -5.5021 -2.221 -4.5518 0.6032 2.2654 1.9979 1.6953 0.337 1.7944 -1.5366 0.7769 0.7655 -0.611 0.7864 0.2993 -0.5121 1.2767 1.1885 0.3239 1.6045 -0.8163 -0.1794 0.7122 -0.1245 -0.624 2.9199 -0.5957 -0.3444 -1.5689 1.1353 3.343 2.4508 -0.6253 -1.8496 -1.3778 -1.6267 -2.9246 -4.0604 1.6107 1.0375 -1.3551 -0.452 -0.2405 -0.1114 -0.9953 3.6318 -0.942 0.2452 -1.9462 0.5121 -0.8671 4.3678 2.7819 -0.2569 -2.4344 -1.5956 -3.2033 -2.7441 -3.8149 -4.9733 -4.2685 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013ED4ED00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.4018 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.701 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17313398802605547012 11582403 64 17462243024604492581 12160290 23 17475226285638752256 12788726 201 16606092649065972018 133893 2 18202002075576314231 13583140 156 17967809453335135570 1361 2 18193540393498632349 13911987 19 18337410261648247454 14114206 34 17257679727886618383 14537116 161 17254231702936245245 14659021 117 17039222118077328554 14747281 78 18189061906271189701 17138139 8 17201065148802441815 17921350 177 17971725862034227023 23419403 2 18115324318304852468 238 59 18265313131819245933 26353 1 17836914608187364156 35225 105 17483390107698245023 38695281 34 18198084640332618360 46194498 28 18262784212663654765 469060 322 17768229229529562662 550186 7 17458626786796084708 57527452 28 17269423830778693294 59025328 239 17696439950297621342 5951187 136 17392718559650456557 59755656 520 17768837568792475712 6669772 16 17982766183713014396 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 590.7 7.18 5.16 3.27 3.87 2.47 -1.18 -3.25 -0.92 -6.66 -2.77 5.99 -0.33 1.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1288.918 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 29 61 85 54 78 31 87 52 69 47 84 53 68 2 36 82 67 26 58 24 42 27 39 45 74 16 89 21 38 48 37 12 30 86 46 72 17 19 83 25 22 63 5 4 13 73 43 88 79 66 76 32 59 56 18 57 55 51 10 71 14 44 80 50 8 41 75 6 49 77 34 40 62 65 70 11 28 35 23 81 15 33 20 9 60 7 3 64 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.57 10 0.36 11 0.18 12 0.09 13 -0.14 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.57 29 0.06 3 -0.48 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.63 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.55 6 0.3 7 0.12 8 0.14 9 0.63 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 donor 6 12 15 18 22 23 24 rings 6 13 20 21 25 26 27 rings 6 3 4 7 9 10 11 rings 6 7 11 14 16 17 19 rings 30 0 0 0 0 0 0 0 1 4