1336171 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 16 16 8 8 8 8 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 1 1 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 19 19 19 20 20 20 21 22 22 23 24 24 25 25 26 26 27 28 28 28 14 16 18 17 19 17 23 28 21 16 18 37 18 21 40 10 11 29 30 12 31 32 13 33 34 14 15 14 35 36 16 17 20 38 39 41 42 43 22 23 24 25 26 44 27 45 27 46 47 48 49 50 1 1 2 1 1 2 1 1 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 1 2 2 1 1 1 1 2 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 2.5849 -0.0014 1.1739 2.9226 -4.1009 -1.8609 0.4544 -1.7777 6.5725 5.2922 6.5481 4.0648 5.3756 4.12 2.7213 1.8176 2.3145 -0.4068 0.7136 -0.5397 -2.4178 -3.9004 -4.6799 -4.5124 -6.0715 -5.904 -6.6835 -3.8188 6.6815 7.4442 5.3296 5.2534 6.4667 7.4913 5.2512 5.6067 0.0264 0.4933 1.4922 -2.3851 -1.3243 -0.3404 -0.9151 -3.9187 -6.6854 -6.3806 -7.7669 -3.1354 -4.7447 -3.3403 2.0675 2.3747 -2.1802 -2.614 0.6751 -0.6621 0.5321 0.9709 -0.0409 -0.7838 1.4252 0.0254 2.198 1.3854 -0.4545 0.5506 -1.8204 1.261 -3.5254 -3.7268 0.0689 0.0559 0.3591 -0.2665 0.3401 -0.2856 0.0177 2.0524 -0.0741 -0.5513 -0.9982 -1.7435 1.4573 1.9163 3.1542 2.4193 -0.2887 -3.7017 -4.221 1.5094 -3.0303 -3.5274 -4.7487 -0.5106 0.5741 -0.538 0.0023 2.4466 2.6361 2.1393 -0.3298 -2.2806 -0.3197 1.0982 2.1613 0.7453 -0.2467 -0.9335 0.0557 0.4683 0.5125 0.1843 -0.1126 -0.0552 0.1468 -0.1232 0.3651 -1.09 -0.1479 -0.9729 -0.0683 -0.1477 0.9686 -1.359 0.8734 -1.454 -0.3379 2.3994 -1.036 0.4805 1.5435 -0.0592 1.6067 0.2477 0.4083 -1.1619 0.1734 0.9106 -0.4795 -1.5472 -0.6617 -2.031 -0.8703 -2.2363 1.739 -2.3968 -0.4117 1.6408 2.4096 3.3787 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0014636B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.8998 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.766 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17530959233503953960 10165383 225 18411980291311126696 11421498 54 17775288205769224666 11488393 25 18121495761487932194 12236239 1 17989204854299835749 12516196 113 18113616802670051837 12596602 18 17989205953975091425 12838862 33 18264185033300578236 13402501 40 17894628158181303628 13631057 29 18058441179586268919 140371 6 17822020799977339693 14341114 328 17989208131222700145 14386348 63 17385727989179602993 14790565 3 18410296934656219900 14840074 17 18333730234251589062 17138139 8 17700103755671848791 20511986 3 18202273693977763137 21033650 10 17058121915061646520 21521721 280 18337109064245282880 21623969 137 18186805781113485691 22224240 67 18411131472407729392 23557571 272 16660637406363746885 23559900 14 18187921854410130693 23569917 315 18412830213214874790 25222932 49 17168145684588264643 3178227 256 18260831514314524600 335352 9 18410573999223510398 3633792 109 18339916040179359325 4340502 62 18342739637104120902 5104073 3 17969493815065546352 5486654 2 18411702127648738812 5758199 1 18342738546367277856 59755656 215 17894625933894516542 59755656 520 18201995564358473094 9849439 229 16195678000276145593 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.49 16.3 3.12 1.58 3.05 3.06 0.2 -4.79 2.97 -2.35 -0.58 2.42 -0.9 -1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1144.686 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 24 87 81 30 10 49 100 76 48 21 35 5 53 99 31 65 11 17 40 93 44 52 91 94 15 58 66 86 77 27 88 18 62 89 22 85 56 6 50 90 25 67 23 34 8 71 82 60 33 73 98 2 72 37 78 28 9 59 46 83 63 7 13 38 41 47 4 80 79 92 26 51 74 12 43 68 54 97 20 32 3 42 75 69 64 84 29 61 14 19 70 57 95 96 16 39 55 45 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 10 0.18 12 -0.18 13 0.18 14 -0.14 15 -0.09 16 0.1 17 0.81 18 0.5 19 0.28 2 -0.38 21 0.54 22 0.09 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.43 37 0.37 4 -0.57 40 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.57 7 -0.49 8 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 12 14 15 16 rings 6 22 23 24 25 26 27 rings 6 9 10 11 12 13 14 rings 28 0 0 0 0 0 0 0 1 11