3259 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 53 53 53 53 8 8 8 8 8 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 2 3 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 18 18 19 19 20 20 21 21 22 23 24 25 26 26 29 22 23 24 25 10 17 15 16 17 27 36 28 37 11 12 13 14 18 15 19 16 20 17 21 22 23 26 32 24 30 25 31 29 33 27 28 27 28 29 34 35 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 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 2.2203 -2.2247 5.5181 -5.5185 0.0002 -0.0013 0.0017 4.7137 -4.7162 0.0001 0.001 1.2584 -1.259 0.0016 1.1797 -1.1817 0.0013 0.0018 2.5259 -2.526 0.003 2.3345 -2.3373 3.6775 -3.6785 0.003 3.5819 -3.5841 0.0037 2.6058 -2.6049 0.0014 0.0036 0.0035 0.0047 4.461 -5.4811 -4.3387 -4.3364 0.4889 0.4943 1.4011 -2.1585 3.6005 -2.5056 -2.5016 0.6732 1.7938 -0.17 -0.1686 3.0064 -1.5177 -1.5165 2.7635 1.7598 0.3728 0.3756 4.2217 -2.3008 -2.2985 -0.4105 -0.4065 2.9729 -1.747 -1.7432 4.1957 1.4197 1.4227 0.8188 5.1633 2.9715 5.1281 -3.4047 -1.9459 -0.7545 -0.755 0.898 0.8963 1.62 -0.366 2.3423 0.0006 0.0023 0.351 -0.6382 0.2894 0.2888 0.0274 -0.0797 -0.0799 1.462 -2.0239 0.5653 0.5642 -0.632 -0.1815 -0.1815 0.4706 0.4695 -2.7187 0.0953 0.0948 -2.0268 0.8501 0.8489 -2.5637 -0.0948 -3.8054 -2.5847 -0.2708 0.2307 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000CBB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.5916 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.119 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10940486 97 18339363097046121927 1100329 8 18198906000998051498 11513181 2 17775008934174735679 11640471 11 15804377711460549541 12422481 6 18045474638369309840 12788726 201 17897162425204097482 13004483 165 18261950743704477498 13140716 1 18342451560953379442 133893 2 17609489780630974411 14068700 675 17627766915170327551 14223421 5 18196371425360384010 14790565 3 18124880320307798096 14955137 171 18193581031803849426 15664445 248 18265920066906948190 15927050 60 17190379132820405274 1601671 61 18410857697816672545 17980427 23 18131633417777797303 1813 80 18113621196162632280 18336668 15 18337389469057484689 20600515 1 18412271648306134614 20642791 178 18119818168256097661 20739085 24 18337403715501045770 21033648 29 18272358742859797977 22907989 373 18044942264308323452 23366157 5 17901095644579700155 23419403 2 18124848356639142917 23559900 14 17977937209847624451 3178227 256 18337688464292694115 3380486 145 18408036321110408535 350125 39 18268714901285612610 4409770 3 17973424538795325959 469060 322 17387428843115113816 6443956 14 18340771532612289963 7399639 24 18339350891207924394 81228 2 18044956579181177802 9981440 41 17120792893108437034 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 615.2 8.21 6.41 1.66 0.01 0.03 -0.66 5.14 3.45 -0.01 -2.83 0 -2.25 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1309.614 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 0.71 11 -0.14 12 -0.14 13 -0.14 14 0.09 15 0.08 16 0.08 17 0.63 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 25 0.08 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.08 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 4 -0.08 5 -0.43 6 -0.17 7 -0.57 8 -0.53 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 5 10 11 14 17 rings 6 11 14 18 21 26 29 rings 6 12 15 19 22 24 27 rings 6 13 16 20 23 25 28 rings 6 6 10 12 13 15 16 rings 29 0 0 0 0 0 0 0 1 5