405724 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 17 17 8 8 7 7 7 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 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 9 18 10 14 6 8 10 14 26 23 35 36 9 11 24 10 25 12 13 15 27 16 28 17 18 29 18 30 19 20 21 31 22 32 23 33 23 34 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 8 5 9 11 24 3 1 9 1 10 8 25 2 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 -1.9471 -5.6325 -0.2477 1.1976 -0.5903 0.6665 6.6295 -1.6878 -2.0455 -0.8377 -2.6876 -2.2343 -4.0678 1.526 -3.142 -4.9757 2.8392 -4.5127 3.5198 3.4176 4.7788 4.6765 5.3571 -1.3159 -2.9731 0.8935 -1.1706 -4.4545 -2.767 -6.0411 3.0847 2.9336 5.2986 5.1195 7.1243 7.0499 3.9016 -3.4328 3.1412 -0.0274 1.1449 0.7622 -1.386 1.0947 2.5242 2.4016 -0.0528 -1.3638 0.1943 0.1719 -2.4058 -0.8476 -0.2277 -2.1477 -1.2749 0.4351 -1.6593 0.0508 -0.9965 1.089 2.6301 0.8941 -1.5863 1.1947 -3.4142 -0.6324 -1.8073 1.2728 -2.4778 0.5786 -2.1441 -0.9045 1.3373 -0.167 -1.4914 -2.0174 -0.2903 0.0934 1.0379 0.6575 0.2081 -0.7362 0.4494 0.2448 0.4605 -0.8337 0.0552 0.2709 -0.3527 0.0682 -0.9737 0.7298 -0.5123 1.1913 0.5703 1.6945 -0.3653 1.0733 0.2384 0.6336 -0.1001 0.2871 -1.8155 1.2234 -1.0037 2.0321 0.5869 1.8216 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000630DC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.1747 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18059559310128894738 10319926 262 18127403459349954322 11265709 11 18335707173628420681 11370993 144 17416979326249787138 11552529 35 18339641123185186248 12166972 35 17749670804571116279 12363563 72 18337685220848371939 12553582 1 18193865784288960575 12633257 1 18059869345445938808 13004483 165 18411980303763245565 13083527 12 18339361997202463988 13540713 5 18189919610908072989 13583140 156 18198043808521269820 13944108 23 8499615759457229767 13955234 65 17477493466299990921 14178342 30 18267875981854636148 14341114 328 14189582961498754887 15099037 37 18343584010157243012 15183329 4 14273728538842825719 15188451 53 18334848412229544538 15352361 1 18410857706728854179 17349148 13 17385727971957665858 17539 30 18188202114053450469 1813 80 18113897212309944973 200 152 17022624156636487860 20600515 1 18342471317786915373 20621476 91 18337378418639317330 21033648 29 17201900567433820712 21065199 12 18130504133457876130 22122407 14 15554446267293038241 23402539 116 18409163307760008583 23557571 272 18341332206074938208 23559900 14 18412820278970518208 25147074 1 18115047241665310332 255183 313 18124330315723813641 3004659 81 18113621230522715239 3027735 51 17095792214421486451 312425 54 17917441877886452707 397830 11 18340187615725996994 463206 1 18263928920111785371 5104073 3 18201723980622678689 559249 180 18334292072531666947 56616090 89 18408882966359446913 5924683 9 18337389336066271408 59682541 52 15213284361729669043 59755656 520 17979354158018432933 602551 16 18336831892772795250 7471813 234 17748834020582801196 77188 2 18268710683438259209 7970288 3 18334574689279160323 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 450.39 13.07 3.86 1.2 9.78 2.49 -0.27 -13.49 3.58 -5.53 0.17 0.91 0.49 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 954.674 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 14 8 5 9 10 11 3 4 2 7 6 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.29 10 0.58 11 -0.11 12 -0.15 13 -0.15 14 0.54 15 -0.15 16 -0.15 17 0.09 18 0.18 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 0.1 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 4 -0.57 5 -0.28 6 -0.43 7 -0.9 8 0.33 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 cation 1 7 donor 4 5 8 9 10 rings 6 11 12 13 15 16 18 rings 6 17 19 20 21 22 23 rings 23 2 1 1 0 0 0 0 1 3