61118678 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 16 9 8 7 7 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 8 9 20 10 6 7 10 18 32 33 8 21 22 9 11 23 24 13 12 14 25 16 17 15 26 15 27 28 18 29 19 30 20 20 31 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 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 3.0741 -5.5495 0.1032 0.8229 -3.8136 0.5003 2.1781 1.4369 3.235 -0.1306 2.4743 -1.5568 4.5318 3.7667 4.797 -2.01 -2.4514 -3.3576 -3.7989 -4.2521 -0.5126 0.4989 1.5065 1.0773 1.6998 5.3566 3.9599 5.8021 -1.3137 -2.11 -4.4955 -3.1654 -4.791 2.4981 0.26 -1.4865 0.2598 -0.3777 1.6463 -0.1884 2.6498 0.7154 -0.5763 -1.5659 -0.3577 0.2312 -2.0329 -1.1342 -0.4713 -0.0364 -0.2632 0.1717 0.0583 1.8945 1.7101 2.493 3.6689 -2.3178 0.9168 -3.1013 -1.4926 -0.7256 0.0579 0.4227 -0.6114 -0.2276 0.2421 0.3157 -1.6483 -0.2352 2.3957 0.1461 0.0006 -0.4953 0.2475 -0.8538 0.046 -0.5421 0.506 0.2989 0.5258 0.7723 -1.563 1.0657 -1.2696 0.0448 -0.1851 1.2418 -1.5771 -0.3234 -0.078 0.6924 0.3291 0.7259 1.5686 -2.5906 -2.064 3.1359 2.6078 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A498D600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.5698 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.463 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 17775274006665561055 10366900 7 17603857901880123127 10369192 42 16881332695353363460 10498660 4 14476413577796508371 10688039 33 18114460063574538388 11370993 144 18187088338817723881 11471102 20 18409721877142037716 11552529 35 18124326153409750387 11640471 11 17632303431352525393 11796584 16 16516234133994919202 12236239 1 17704067404293689391 12507557 5 18413386553497158123 12553582 1 18339917135374985454 12596602 18 17632568396454104874 12633257 1 18336282205404052027 12644460 14 18409731802811653696 128620 24 10665225955935421090 12916748 109 15626227931199348375 13134695 92 18410852170363152388 13140716 1 18196080261158460706 13583140 156 18262802989938944915 13675066 3 17967530190002415572 14178342 30 17695041681330362520 14252887 29 18341050723125672674 14386348 63 17821729420573565266 14739800 52 16270498933232319768 14790565 3 17758964006068019036 15238133 3 18190476964956548101 15527383 91 18410009936161337712 15653759 3 17603300466548652461 15961568 22 14835825335934487202 17349148 13 17704348896619035647 17804303 29 16805609174586020019 1813 80 18128549184530033638 18785283 64 17824267218466054180 19049666 15 17822558405222751733 20645477 70 18335692862755101614 20739085 24 18270972254148853876 21033648 29 17895458289792857141 21033650 10 15697462007954584714 21041028 32 18411136900909353012 21065201 7 16515397465232111889 21267235 1 18339643344152744078 23175994 123 18260832557447966221 23184049 59 18344144791431611822 23402539 116 14836110062232964829 23557571 272 16950556666788214740 23559900 14 17022624186447967310 26918003 58 18040431066862771722 2748010 2 17911507706847344158 2838139 119 18270392773484398237 3268164 11 14764339419381721977 341906 21 15698002933136403048 345986 75 18129087927973928538 3472631 163 15410898444402160833 4409770 3 15752647235176754854 474 4 18060140942187902119 5104073 3 18340760567376349339 58051976 378 9079115583442233828 5895379 119 15410634600129401184 602551 16 16225767449490963096 6034566 193 17541940236266478516 6049 1 17748824137430412565 77492 1 17703788153972771149 8272917 22 18412827975583294822 9971528 1 17704075067053233950 9981440 41 16977555432596288136 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 392.34 10.04 2.08 1.35 4.23 1.12 -0.21 -1.47 -2.64 -3.11 0.09 1.78 -0.27 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 841.818 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 21 11 16 10 5 8 18 12 6 19 13 14 9 22 20 15 2 17 3 7 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.33 10 0.54 11 -0.15 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.19 20 0.19 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.4 33 0.4 4 -0.48 5 -0.9 6 0.3 7 0.12 8 0.23 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 5 cation 1 5 donor 6 1 4 6 7 8 9 rings 6 12 16 17 18 19 20 rings 6 7 9 11 13 14 15 rings 20 0 0 0 0 0 0 0 1 1