51382978 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 7 7 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 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 16 16 17 19 19 19 20 20 12 15 18 20 33 7 8 12 18 19 28 10 11 9 21 22 10 23 24 14 15 16 13 15 18 17 25 17 26 27 20 29 30 31 32 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 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 0.0649 1.0264 2.5827 4.716 -1.5199 2.914 -1.9994 -2.6996 -3.9593 -3.3742 -1.1959 -0.1532 0.7231 -3.9867 0.2508 -1.7857 -3.1813 2.1671 4.351 5.0593 -2.7913 -2.6178 -4.6014 -4.5272 -5.0624 -1.1887 -3.6421 2.4504 4.6029 4.6485 6.144 4.7663 5.1897 2.8438 -1.7981 1.5669 -1.984 1.3144 0.2452 -0.0016 2.1606 1.2509 -0.1102 -1.1083 1.6009 0.569 -1.3492 -0.8641 -2.3698 -2.4838 0.856 0.3745 -0.7132 2.9385 2.6564 1.495 1.351 -1.4475 -3.2671 -3.4679 -0.3262 0.3016 1.3622 -0.5879 -0.693 -2.6523 0.0528 -0.4394 -1.2406 0.4921 0.0821 0.6515 0.0269 0.3229 0.3057 0.1592 -0.1458 -0.0313 -0.2092 0.1225 -0.2791 -0.1842 -0.0488 -0.3342 0.7419 -0.0449 -0.4447 1.2984 -0.5466 1.2356 0.2204 -0.3177 -0.0802 1.3523 1.805 0.3752 0.026 -1.0996 -0.032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 03100AC200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.3976 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.949 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18410008866456096039 10319926 262 18198604585548580026 10493431 412 18199761245763510281 10616163 171 18411421734534476470 10759866 29 18044104664018167836 10967382 1 18339930299322880709 11132069 177 18412265034209238829 11680986 33 18198351649611614470 12107183 9 18048876291337776930 12119455 92 16988838359048520636 12236239 1 18040436616340417100 12403259 226 18341606083539507753 13140716 1 18125163985801797049 13675066 3 18202279225800350538 13862211 1 18269274733209061847 14178342 30 18200328636338348201 14420673 8 18195247703208111074 15042514 8 18409735084261522483 15196674 1 18411138060396866512 15209294 21 17775016643730228313 15256400 18 18340206297852538902 15442244 35 18337673117366722780 16945 1 18341057423253217677 17492 89 18263927807477586426 17804303 29 18342458157705991672 1813 80 17385443198683403438 19422 9 18188493587323187308 20600515 1 18272939284641300888 21267235 1 18337399321944778027 22182313 1 18201174156469362063 2334 1 18340213990428785141 23366157 5 17899413374730938820 23402539 116 18271798026020097805 23419403 2 13899620940553766495 23463225 33 18408604790112454052 23557571 272 18130795550856706526 23559900 14 18343299263212076712 23598291 2 17967820465673448028 2748010 2 18195822782011110421 312423 11 18041855028572314532 335352 9 18410856555920004541 4214541 1 18411698777357684144 4409770 3 17898274022749161813 5104073 3 18412826910357416632 559249 180 18261668177737560290 58807428 26 18266748978236085899 59755656 215 18267867181287123503 84936 31 16127822837941130598 9709674 26 18272093768593738446 9981440 41 17180531902050388760 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 378.15 8.65 2.77 0.74 8.48 0.03 0.04 2.67 -1.41 -1.46 0.05 0.34 -0.08 -0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 830.339 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 204.3 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 10 16 9 3 20 2 4 19 8 7 17 11 12 13 5 6 14 18 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 25 1 -0.85 10 -0.14 11 0.09 12 -0.05 13 0.03 14 -0.15 15 0.47 16 -0.15 17 -0.15 18 0.62 19 0.3 2 -0.57 20 0.28 25 0.15 26 0.15 27 0.15 28 0.37 3 -0.57 33 0.4 4 -0.68 5 -0.57 6 -0.73 7 0.1 8 0.37 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 13 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 cation 1 6 donor 5 5 7 8 9 10 rings 6 5 7 11 12 13 15 rings 6 7 10 11 14 16 17 rings 20 0 0 0 0 0 0 0 1 2