4847578 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 16 8 8 8 8 7 7 7 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 4 -1 7 1 1 1 1 1 4 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 19 2 3 8 17 7 7 9 14 29 15 33 34 10 11 20 12 21 22 13 23 24 13 25 26 27 28 15 16 18 19 30 18 19 31 32 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 34 3.9839 4.3467 4.6253 0.5468 -1.4735 -1.9128 -0.232 4.1714 -2.8166 -3.1424 -4.1805 -4.2243 -4.8952 -0.539 0.3126 0.0494 2.2539 1.6946 1.4315 -2.4298 -2.2842 -3.5552 -4.7387 -4.1223 -3.7766 -4.9411 -5.9679 -4.7833 -2.3286 -0.5388 2.3503 1.8456 4.4208 4.6091 -0.6021 -1.8266 0.6544 3.3176 2.5017 0.077 2.3531 -0.8507 -1.0332 -1.7246 -0.5366 -0.8578 -0.0996 -0.061 1.0434 -1.3367 -0.3945 0.8783 -1.502 -1.7244 -1.8524 -2.7209 -1.3622 0.2755 -0.1462 -1.4657 -0.3116 0.9801 0.9803 -2.2369 1.7287 -2.5029 -1.7955 -0.0995 0.0155 -0.6842 -0.3455 0.2235 -0.0447 -0.3837 0.0395 1.6954 -0.5973 0.7208 -1.0614 1.3608 0.2156 -0.287 -0.0784 -0.3988 -0.0989 0.0147 -0.3059 -1.3535 1.3877 0.5183 -1.52 -1.7933 2.0645 1.922 0.1616 0.3679 -0.201 -0.5492 0.1829 -0.389 2.0128 2.2427 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0049F7DA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.9743 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 18260823800215546827 11132069 177 18131345319307784478 11543360 7 15647060386363540518 11796584 16 17095514076523868275 12032990 46 18410578387688420326 12236239 1 17561084718112116727 124424 183 18260826021188405543 12553582 1 18411980269113694695 12633257 1 18192456227958056763 12670546 56 16056880212749179930 12760667 363 18337668603456756674 12788726 201 18334860485408773280 13140716 1 18196085762310382058 13544653 18 18408322189669773638 13862211 1 18411693288078769758 14178342 30 17975962186479705218 14252887 29 18202290186304104774 14787075 74 17969789764102876786 14790565 3 18340498870940820636 15042514 8 18122628253973836736 15209294 21 17418103083279263763 15238133 3 18264509329401955789 15527383 91 18341901813702337673 15848700 24 18271800241848708574 15885798 251 18410293601096433754 17357779 13 18339067229618152325 1813 80 18201173095200762469 18222031 100 18271801345586959158 18785283 64 17900265508931993460 19141452 34 17918273164617004311 19784866 240 16806435917484350922 20510252 161 18271241630313487576 20671657 1 17981609574035825685 21029758 11 18412541024570767341 21029758 27 18335988639735765093 21041028 32 18340779203798849233 21061003 4 18410293635978450591 21267235 1 18411428297159985463 21421861 104 17971756566782001595 221490 88 18048880989853260703 22182313 1 17986395490395247782 23175994 123 18408608063178220559 23184049 59 18131635607652247703 23402539 116 18272363174596270303 23557571 272 18200322000523977876 23559900 14 18260831501588034022 23845131 108 17120587107639848712 26918003 58 18040431092274074123 2748010 2 18127974096492599062 312423 11 18188217486046961102 314173 85 18342176652701342226 3286 77 18189902105248608327 33382 64 16443068279122020243 3472631 163 14764081025860135987 352729 6 17765143973783500836 4990 188 12901541330276761274 5104073 3 18269829810460692810 5374978 207 18409441488813243018 537710 114 18335989756865034132 68521 5 18337393746808059757 81228 2 18123204419467670873 8809292 202 18187086195645055723 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 356.44 9.4 2.38 0.99 0 2.24 -0.27 -4.1 -1.12 -0.47 -0.11 0.24 -0.34 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 738.806 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 204.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 8 6 16 7 10 5 14 15 4 13 2 12 3 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 21 1 1.45 14 0.1 15 0.13 16 -0.15 17 -0.01 18 -0.15 19 -0.15 2 -0.65 29 0.4 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.42 34 0.42 4 -0.52 5 -0.52 6 -0.87 7 0.91 8 -0.98 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 6 donor 1 8 donor 5 9 10 11 12 13 rings 6 14 15 16 17 18 19 rings 19 0 0 0 0 0 0 0 1 1