68649034 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 8 7 7 7 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 2 2 2 3 3 4 4 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 22 9 21 5 7 10 5 13 8 13 6 8 11 9 12 14 15 23 24 25 16 26 17 27 20 18 28 19 29 18 30 19 31 32 33 34 35 36 22 37 38 39 40 41 1 1 1 1 1 2 1 1 2 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 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 1.0446 0.7481 -0.4118 -2.6873 -0.4358 -1.5403 2.0279 -2.6772 2.1489 0.671 -1.5413 3.1708 -1.5543 -3.8026 3.4128 -2.6796 4.4349 -3.8113 4.5559 -1.5734 0.8918 -0.3919 1.088 1.2002 -0.3594 -0.6688 3.1349 -4.7011 3.5295 -2.6825 5.3254 -4.7036 5.5401 -2.246 -0.5735 -1.9168 1.7285 0.8534 -1.2557 -0.3807 -0.5317 0.5176 -0.285 -1.8805 -1.4862 -0.6818 0.1654 -0.1081 -0.2945 0.2898 -0.3092 1.4131 -0.3359 -2.2144 0.5259 0.46 2.2125 -0.1657 1.7681 0.2322 -3.5347 1.8278 1.8836 -1.244 0.5433 -0.2627 1.8048 -0.6604 0.2015 0.7507 3.1796 -0.347 2.3866 0.3596 -3.5113 -3.8009 -4.3095 2.0763 2.56 1.6597 1.1356 2.8732 1.4134 -1.2717 0.0111 0.699 -0.6015 -0.608 -0.6838 0.0765 0.6475 -2.7382 -1.2552 -1.4503 0.6325 0.0921 1.2124 -1.2236 -0.8853 -0.5492 0.4461 1.3253 1.9551 2.7557 -3.1313 -3.1801 -3.1106 -1.7697 -2.4852 0.6136 2.2526 -1.717 -1.4802 -0.5183 0.8873 2.1884 1.6823 0.6336 2.6165 1.1402 2.1234 3.5552 3.1997 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0417804A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.9077 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.619 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18335988545700320849 10366900 7 18340760545954298926 11370993 70 18188484662254604294 12236239 1 16877663461177357453 12293681 4 17703240541954160763 12633257 1 17771646790656916179 12714826 92 18266470964908225898 12788726 201 17461183185484738403 13583140 156 18272082842629401766 13965767 371 16593368026709950709 16752209 62 17677591203405476591 16945 1 18260264178645586678 18219364 16 17417810694452965662 20600515 1 18336564784171715357 21452121 199 17468486262044030399 22112679 90 17095798918875868246 23175994 123 17846508023412826892 23402539 116 18335416915892327423 23419403 2 17987240117262734449 23493267 7 18410572860323719912 23559900 14 18338806620083215126 7226269 152 18129083564413808112 77492 1 16877946052782261606 81228 2 18118951736446700199 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.94 6.9 2.52 2.2 4.24 1.76 -0.28 -1.59 0.82 -2.77 -1.33 0.61 -0.8 1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 938.724 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 8 24 43 14 36 27 30 37 40 45 25 33 26 22 34 6 47 38 11 15 46 35 5 28 4 44 17 19 39 29 3 23 16 18 41 9 42 12 7 10 21 13 20 2 31 32 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 0.37 11 -0.15 12 -0.15 13 0.48 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.62 5 0.41 7 0.1 8 0.31 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 3 2 3 5 cation 3 3 4 13 cation 6 3 4 5 6 8 13 rings 6 6 8 11 14 16 18 rings 6 7 9 12 15 17 19 rings 22 0 0 0 0 0 0 0 1 1