53299575 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 17 8 7 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 17 17 18 19 19 19 20 21 23 23 24 24 25 26 25 16 11 12 32 10 16 34 21 22 22 42 43 8 9 12 10 27 28 11 13 29 30 14 31 17 33 18 35 16 20 22 18 36 37 20 21 23 38 24 25 39 26 40 26 41 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 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 43 -5.3957 0.1381 4.694 1.2921 -2.7702 -1.0446 3.7599 3.4309 3.1665 2.5714 3.7703 4.6951 2.1706 3.4265 -1.0628 0.1451 1.8165 2.436 -2.83 -1.6673 -3.3545 -1.6493 -3.4662 -4.5098 -4.6203 -5.1423 2.9242 4.3687 3.0732 2.4037 5.361 5.2853 1.6749 1.2371 3.9082 1.048 2.1451 -1.2346 -3.054 -4.9386 -6.0424 -1.4949 -0.5438 3.0697 -2.5752 0.7757 -2.1382 -1.549 -3.1717 -0.4274 -1.5735 0.8659 -2.6465 1.6008 -0.4521 1.4836 2.9281 -1.5661 -2.1361 2.8107 3.5199 0.0822 -0.4776 -0.4926 -2.0598 1.1845 0.064 1.7209 1.1598 -1.1925 -2.0277 -3.0561 -3.4698 -1.232 1.0391 0.9459 -1.7493 3.481 3.2917 4.5495 -0.0563 1.6217 -0.3575 1.5619 -3.5098 -3.8442 -1.1187 -2.0301 1.368 -0.067 1.4198 1.4986 -0.2467 -1.1716 -0.2555 -0.5078 0.767 0.7623 -1.0377 1.0475 -0.2872 -0.8675 -0.7686 0.2584 -0.353 -0.8993 0.8235 0.8605 -0.949 1.3658 -0.3854 0.7735 -2.0664 -1.5151 0.3757 -1.2105 1.1047 2.1441 -1.8409 0.8701 1.847 -1.3679 0.4503 -1.805 -1.8569 2.2732 1.2316 2.3405 0.9313 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D497700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.0435 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.945 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17895480232390629243 10838868 217 18197188495834362048 10928967 22 12252174190950010400 1100329 8 16895954640217062972 11456790 92 17827927222086472657 12422481 6 18123724678353934848 12633257 1 18040431122554986562 12925494 130 18192995916490402505 12978246 48 18412547642883606384 13402501 40 18263643974384112172 14251764 38 18338231678037530693 150020 26 18337397144127535249 15081414 286 18271534100422384700 151778 21 18265906928365255252 15238133 3 18114185212054141134 15420108 30 17986931090889107862 15475509 84 17249763248403069226 16067690 210 16298680377887900253 16110190 28 18115020918079765020 17093844 170 18338511946387348536 20554085 129 16806444700988019205 20715895 44 18342736265502390425 21033648 29 18114750334733376567 21475661 188 18335981991126098391 21860390 5 18129389198064639662 22749437 52 18270683194017311848 23227448 37 18412545422902381567 23559900 14 18340495447757018130 238918 7 18263914458687445893 3298306 158 18410289190708865845 469060 322 16970554902387153778 474 4 18343865489650544823 5048184 11 18053949729867211068 5081480 168 17557734398259234958 508706 21 18186239515877874277 5252454 2 17840884180319063304 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.14 11.35 4.22 1.46 6.22 1 -0.02 7.5 -1.89 -1.3 0.23 0.31 -0.36 2.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1126.958 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.7 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 2 77 67 31 30 72 50 13 3 22 38 63 36 8 16 47 10 32 40 39 1 42 26 35 15 34 29 81 82 41 48 45 14 28 9 71 27 25 69 62 7 12 56 54 44 33 20 11 64 52 55 18 65 23 4 21 75 43 61 79 60 57 5 66 73 51 6 59 19 24 70 58 37 76 74 46 17 78 68 80 49 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.18 10 0.3 11 -0.15 12 -0.3 13 -0.15 14 -0.15 15 0.09 16 0.54 17 -0.15 18 -0.15 2 -0.57 20 -0.15 21 0.31 22 0.41 23 -0.15 24 -0.15 25 0.18 26 -0.15 3 0.03 31 0.15 32 0.27 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.62 6 -0.9 7 -0.18 8 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 5 3 7 9 11 12 rings 6 19 21 23 24 25 26 rings 6 5 15 19 20 21 22 rings 6 9 11 13 14 17 18 rings 26 0 0 0 0 0 0 0 1 7