53301252 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 51 52 53 54 55 56 57 58 59 17 8 8 8 8 7 6 6 6 6 6 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 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 14 14 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 24 24 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 23 13 27 13 15 25 31 8 15 16 8 9 11 13 10 32 12 33 34 12 17 14 19 18 15 21 20 35 36 22 37 23 38 24 39 26 40 41 25 42 23 43 25 44 28 45 46 29 47 48 30 49 50 51 52 53 54 55 56 57 58 59 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 11 9 13 2 1 8 6 7 10 32 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 51 52 53 54 55 56 57 58 59 -4.2862 1.4798 0.4419 0.8781 -2.9935 0.9843 -0.4303 0.3304 -1.453 -0.7565 -1.0969 -1.7641 0.5279 -0.7087 0.4396 2.2323 -0.831 -2.8563 -2.1023 3.4448 -1.3548 -1.9357 -2.9409 -2.7403 -2.3735 4.7492 2.4616 5.9638 3.4391 7.2643 -4.0133 1.0942 -1.0074 -2.3605 2.2281 2.282 -0.0532 -3.6231 -2.399 3.3886 3.4349 -1.0658 -2.0006 -3.5091 4.7475 4.8187 1.9624 2.9926 5.962 5.9108 4.0255 2.9117 4.1333 7.3124 7.363 8.1196 -4.3982 -3.6111 -4.8551 -4.8729 1.2006 0.3225 1.0498 4.043 -0.4799 -0.1173 -1.1092 -1.0378 -2.0961 1.0002 -2.0597 0.4788 1.2942 0.6063 -1.0777 -2.9918 -2.9096 1.7927 -0.3916 2.3128 -3.8443 -3.8043 2.805 3.0577 -1.0265 1.8257 -0.3633 2.5829 -0.9699 4.7798 -1.6444 -1.5583 -0.5312 -2.1492 -0.9855 -3.0425 -2.8718 1.6348 -0.4601 0.6726 2.5452 -4.5465 3.3559 -2.0976 -0.937 2.5229 1.0642 0.7111 -0.4734 1.8978 3.2595 3.1652 -2.0394 -0.8452 -0.4815 5.5207 5.3335 4.1376 -0.3063 1.5869 3.4547 -2.5612 -1.6952 -0.8233 1.2466 0.3162 1.9862 -0.036 0.4561 0.9347 2.2442 -0.8605 -1.5013 -1.2856 -1.0911 0.8761 1.0424 -0.668 -1.5805 -1.168 -0.1907 0.3244 -0.9909 -1.15 2.4198 -0.5011 1.5464 -1.0035 -1.0215 0.899 2.8426 2.3228 -1.0552 -2.377 -1.8452 1.6436 2.0763 0.4244 -0.9303 -2.603 -1.9961 0.8553 -0.9135 -2.241 3.102 3.0015 -0.719 0.5883 0.9306 0.8663 2.1592 -0.7746 -2.0865 -0.526 -1.7299 -0.1664 -0.7413 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D500400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.3402 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.901 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18195259827399374753 10764073 3 17560257923431787379 11101153 10 18044954600098255228 11135926 11 15430046436197422210 11297750 10 18200871906577435650 11421498 54 9290010782499297635 11578080 2 18200602525943975633 11720765 8 17905610252814418671 12633257 1 17272884075729098594 12788726 201 18259700103585164483 13004483 165 18195814183112615910 13134695 92 17179374082093314155 13149001 5 18059282167908879120 13911987 19 16824213727045807903 14955137 171 17467333960936277219 15664445 248 17616248526036449512 1813 80 17976534241009614810 20600515 1 17390489037504625762 20691752 17 18050017875964589802 21330990 113 17483393410744217136 21639891 77 18272371975411320050 229495 10 17558538369140428876 23419403 2 17631729490540825075 376196 1 17246966125334706788 4409770 3 18411140216840247311 5895379 119 17909838970519621195 59444896 2 17459730559152392827 6786 2 18195784307372611897 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 611.38 8.69 6.06 2.43 17.81 1.12 1.31 -4.64 -2.96 -11.57 -2.57 0.75 1.35 2.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1311.978 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.4 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 7 21 23 11 2 14 19 4 25 10 9 3 17 22 26 15 13 12 16 18 5 6 24 8 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 -0.14 11 -0.14 12 -0.14 13 0.66 14 0.09 15 0.54 16 0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.43 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 0.08 27 0.28 3 -0.57 31 0.28 37 0.15 38 0.15 39 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 5 -0.36 6 -0.66 7 0.2 8 0.44 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 5 7 8 9 10 12 rings 6 10 12 17 18 22 23 rings 6 11 14 19 21 24 25 rings 6 6 7 8 11 14 15 rings 31 2 2 0 0 0 0 0 1 1