3303881 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 16 16 8 8 8 7 7 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 18 18 18 18 20 20 20 21 21 22 22 23 23 24 24 25 25 26 13 15 17 16 20 16 19 15 17 35 17 19 36 9 10 27 28 11 29 30 12 31 32 13 14 13 33 34 15 16 19 21 37 38 39 40 41 22 23 24 42 25 43 26 44 26 45 46 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 2.9213 0.3295 0.4671 2.1724 -1.9638 0.4844 -1.6122 6.2455 4.8626 6.6455 3.8649 5.6582 4.2468 2.4459 1.8113 1.7225 -0.2354 -3.834 -2.3806 -0.3068 -4.7496 -5.0936 -5.237 -5.9419 -6.0853 -6.4377 6.2361 6.9922 4.526 4.9471 7.6535 6.6813 5.8364 5.8362 -0.0991 -2.112 -4.0177 -4.056 -1.27 0.2031 -0.4835 -4.7109 -4.9676 -6.2157 -6.471 -7.0979 1.9244 3.2817 -1.7563 -2.9133 0.11 0.9455 2.0389 -1.0693 -1.5772 0.2053 -0.4642 1.3551 0.863 -0.5995 0.6205 -1.8466 2.0352 1.5448 1.1274 -2.9602 0.4911 0.5317 -0.507 -0.4449 -1.4836 -1.4525 -0.8577 -1.8539 -2.3429 -2.0515 0.5168 -0.0143 2.1565 1.7681 0.168 2.8303 2.5019 1.721 -2.7252 -3.7107 -3.3377 1.3111 -0.5416 -0.4211 -2.2686 -2.2131 0.1709 -1.2502 -0.5091 0.4957 1.3176 0.252 0.0254 -0.5239 -0.0869 0.2338 0.0018 -0.0228 0.0528 0.0706 0.1645 0.0521 -0.2757 0.8725 0.7687 -0.5598 0.3095 -1.0348 1.1419 -1.5568 0.6197 -0.7296 -1.6009 -0.3579 -0.7948 0.8987 -0.0625 1.3087 0.7032 -1.0235 0.5495 -0.3726 0.3704 1.9325 -1.0203 -1.1707 0.4517 -1.6877 2.1937 -2.6075 1.2636 -1.1361 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003269C900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.8327 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.689 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10447042 23 18334571330534599786 11488393 25 17487351334751024086 11578080 2 13624680327292733238 11963148 33 18334007281460935210 12166972 35 18341617048433109921 12236239 1 17917712396243036353 12596602 18 17418094308297243840 13402501 40 18335141994249265411 13782708 43 18272088249913748846 13862211 1 18410011009976839352 1454969 45 18408045121820313972 14840074 17 18272930531649932383 15131766 46 15938963252607849364 15183329 4 18131912671840191334 16114785 44 15184832565515055968 18222031 100 18260827107240586288 18681886 176 18341045302238570696 20028762 73 18202562865335649038 21033648 29 12180143024425914828 21054139 6 18342454850433474207 21197605 99 18270966846558746574 23522609 53 18056512566543765120 23559900 14 18335418032473190929 335352 9 18411705392556808054 4015057 19 18115316690739087777 4325135 7 18202846556741804551 439807 62 18268144452752264199 46194498 28 17677046984078759701 463206 1 18199468934652564743 474229 33 18411702071476274274 59755656 215 18333731304110337034 6431902 208 18410294714194570467 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.2 17.1 3.07 1.06 6.81 0.03 -0.12 4.96 -1.15 -0.84 -0.62 1.45 -0.15 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1072.28 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 38 28 14 17 50 39 44 21 43 52 31 10 55 58 42 45 24 54 34 35 18 53 12 49 36 46 40 25 9 57 37 3 47 8 30 23 41 15 7 19 26 56 1 16 6 13 29 22 11 33 27 51 48 4 5 32 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 11 -0.18 12 0.18 13 -0.14 14 -0.09 15 0.1 16 0.81 17 0.5 18 0.2 19 0.57 2 -0.38 20 0.28 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.43 35 0.37 36 0.37 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.49 7 -0.49 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 11 13 14 15 rings 6 21 22 23 24 25 26 rings 6 8 9 10 11 12 13 rings 26 0 0 0 0 0 0 0 1 11