11084068 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 8 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 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 4 25 3 5 8 12 4 13 14 6 15 7 16 17 7 9 18 10 11 19 20 21 22 23 24 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 3 8 5 12 2 1 4 1 3 6 15 3 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 2.1452 -0.9427 -0.0983 1.3677 -0.383 1.9184 1.113 -2.3847 3.4039 -3.3563 -2.7832 -0.8556 -0.4919 -0.1459 1.4645 -0.6585 -0.8169 1.5415 3.7413 3.9328 3.7017 -3.315 -3.1163 -4.388 2.0953 -3.8316 -2.0859 -1.8789 0.1385 -1.073 -0.9 1.409 0.479 1.5075 -0.0594 0.6636 -0.0556 -0.2307 0.2572 -1.9917 -1.2438 -1.1007 1.4824 2.2865 2.4848 0.3405 0.0772 1.7103 0.901 -0.8576 -0.2056 -1.6903 -0.3728 -0.2381 0.3151 -0.3549 0.0487 -0.3719 0.3056 -0.0896 0.2296 0.0029 -0.2179 -1.1397 1.2721 -1.4446 -0.4066 1.1333 -1.4453 1.3644 -0.1909 0.4369 -1.2081 0.5401 -0.0934 -1.6707 -1.8454 -0.8042 1.2681 1.5144 2.1025 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A9212400000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 13.2107 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18335984254800963516 12138202 97 17531516685471650195 12716758 59 16733262348865635235 12897270 3 18409448106735470789 12932764 1 17917993875704508041 14993402 34 17846493755489077149 15219456 202 18040436572963242259 15775835 57 18272371988079872253 16945 1 18410857693611577408 17844478 74 18041290927873723265 20201158 50 18333730225682752963 20279233 1 17967252005282019939 20645477 70 18338228272318771911 21501502 16 18266456503595117021 23235685 24 18337670914217298432 23402655 69 18340190909544017101 23552423 10 18191026707531631782 2748010 2 18195526995892328036 29004967 10 18334019401535955353 3248919 1 17894912927572036157 5084963 1 17988357173863627593 528862 383 18335133189840809970 528886 8 18342173405500240754 63268167 104 18342454846291292809 8030462 33 18412267211689125229 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.51 5.03 1.49 0.93 0.82 0.17 0.04 0.03 -0.47 -0.95 0.16 0.79 0.03 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 436.867 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 6 3 7 1 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 10 0.14 11 -0.3 18 0.15 2 0.14 25 0.4 26 0.15 27 0.15 4 0.42 5 0.14 6 -0.28 7 -0.29 8 -0.28 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 1 donor 6 2 3 4 5 6 7 rings 11 2 1 1 0 0 0 0 1 1