879093 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 8 8 8 8 8 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 2 2 3 4 5 6 6 6 7 8 8 9 9 9 10 10 12 14 14 15 15 17 17 17 18 18 19 20 20 20 21 21 21 7 12 16 20 11 13 16 7 8 11 13 12 16 10 11 14 13 15 17 18 22 19 23 24 25 26 19 27 28 21 29 30 31 32 33 1 1 1 1 2 2 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 -0.5707 -3.8473 0.2771 2.2266 -2.3492 -0.1309 0.4021 -1.534 2.1912 2.7048 0.7173 -1.7514 1.7907 3.0734 4.0877 -2.5632 -2.9677 4.4513 4.9559 -4.9251 -6.2386 2.7095 4.5074 -3.5736 -2.7199 -3.5734 5.1345 6.03 -4.8572 -4.8572 -7.0858 -6.3109 -6.3109 2.239 -0.2912 -2.28 2.7794 -2.0267 0.029 1.2948 0.1969 -0.8665 0.4516 -1.1383 1.5588 1.6359 -1.9524 0.6616 -0.8008 2.3865 -1.731 -0.4306 -1.2342 -0.4818 -2.9763 1.6637 2.1919 3.4533 2.1916 -2.5758 -0.2676 -1.8632 -1.8633 -1.1733 0.1666 0.1668 0.0006 0.0001 0.0001 -0.0002 -0.0001 -0.0007 -0.0001 -0.0003 0.0004 0.0005 -0.0007 0.0001 0.0002 0.0005 -0.0001 0.0001 -0.0002 0 -0.0004 0.0001 0.0002 0.0005 -0.0005 0.8901 -0.0004 -0.8906 -0.0002 -0.0009 -0.8942 0.8943 0.0001 0.8796 -0.8792 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000D69F500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.5448 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.653 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18339925909423523886 10906281 52 18266762258528178715 10967382 1 18338797921982850468 11806522 49 18408886230592289254 12011746 2 18409453596088810014 12236239 1 17775005717465314871 12403259 226 18409161082798592452 13140716 1 17978219784335462850 13583140 156 14548740538828911819 138480 1 14807976424174014976 13862211 1 18410852166131449519 14178342 30 18267574720158901944 15042514 8 18122057607750465274 15196674 1 18338516343900570436 15536298 74 18342737429654545320 16945 1 18338799034891115524 17492 89 18194399992105836122 1813 80 17530685411346341732 19591789 44 18410855425868864595 200 152 18273210894161638497 20028762 73 18201996659728867927 20261772 1 18131629001918830038 20645477 70 18335135448840399419 21236236 1 18341049611003423633 21267235 1 18411426085679134790 21279426 13 18337105645329541485 221490 88 18335708298709359866 22182313 1 18190718960161435189 2334 1 18410855422080065614 23402539 116 18342733027487250959 23557571 272 18201164256653932662 23559900 14 18337950220019480816 25147074 1 18339942453674796097 2748010 2 18339638920109368052 2871803 45 18334010583957586027 335352 9 18410856585626157423 34934 24 18268987764013955791 350125 39 18410857667831568397 4214541 1 18338797814619464417 465052 167 18342182188772184463 5104073 3 18341045208070829600 7364860 26 18341330110748297064 8809292 202 18260552267898469411 9709674 26 18411143506410681831 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 402.82 10.24 2.66 0.59 7.26 0.86 0 -4 0 -0.17 0 -0.02 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 895.751 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 3 7 6 2 4 5 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.28 10 0.09 11 0.57 12 -0.04 13 0.57 14 -0.15 15 -0.15 16 0.81 17 0.18 18 -0.15 19 -0.15 2 -0.43 20 0.28 22 0.15 23 0.15 27 0.15 28 0.15 3 -0.57 4 -0.57 5 -0.57 6 -0.09 7 0.05 8 -0.09 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 6 7 8 12 rings 6 6 7 9 10 11 13 rings 6 9 10 14 15 18 19 rings 21 0 0 0 0 0 0 0 1 1