5280544 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 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 10 10 11 13 13 14 15 16 17 18 18 19 19 20 20 21 21 9 10 12 28 14 29 15 30 11 16 31 22 32 9 11 14 15 12 13 12 18 19 17 16 17 23 20 24 21 25 22 26 22 27 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 1 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 -0.0604 1.1515 -4.0344 -1.6404 -1.6152 -4.3954 6.2327 -2.0129 -1.4193 0.7566 -1.1513 0.3111 2.1916 -3.4045 -2.2147 -3.6045 -4.198 2.8764 2.8654 4.2344 4.2233 4.908 -5.2812 2.3646 2.3452 4.7561 4.7425 2.0761 -3.3871 -0.6737 -5.3282 6.5438 0.7471 -2.7341 -2.0273 2.9482 -3.0195 2.7012 0.9118 -0.6949 0.5654 -0.3724 -1.8871 -1.642 -0.0367 -0.8194 1.7115 1.5914 0.3284 0.1129 0.1324 0.4314 0.4512 0.6005 0.2321 -0.0152 0.0197 0.5453 0.5818 -2.4387 -2.7488 2.8371 2.426 0.9762 0.0014 0.0199 -0.0041 0.0019 0.0061 0 0.0048 -0.001 -0.0003 -0.0098 0.0008 -0.0021 -0.0059 -0.0016 0.0004 -0.0005 -0.0016 -1.2121 1.2038 -1.2085 1.2074 0.0011 -0.0025 -2.1628 2.1519 -2.155 2.1529 0.0191 -0.0096 0.0023 -0.0007 -0.9145 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050932000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.2007 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.781 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18269816728042810026 10411042 1 17762056936197263051 10493431 412 18340778027252097377 10498660 4 18411419475297243813 10646746 165 18413386536333217096 10670039 82 18334866000247021316 11315181 36 18040714818414826588 12107183 9 17901373508052943762 12173636 292 18339077069382946093 12236239 1 17749386001458383312 12390115 104 18200325329171410257 12403259 415 17988639735736089952 12403814 3 17385719193055023541 12596602 18 17313386781276675376 12788726 201 17391092673921320842 13140716 1 18049164668232415139 14739800 52 18120648300596294280 14790565 3 18410303509871764077 15042514 8 18193561296730577395 15196674 1 18410855421479055686 16087824 20 18412260641913604935 16752209 62 18409726304662846426 16945 1 18410856598743193447 16988056 13 15522902030106803732 18186145 218 17846785091615740746 18915476 22 16988575554215615942 200 152 15719382966961429558 20510252 161 18343304764326438521 20645477 56 18412547613018905360 20645477 70 16702035149554002678 20715895 44 17681256781846635197 21033648 29 17775273993965340568 21267235 1 18337115690999979819 22122407 14 15936416632278177669 22182313 1 18269295516001977911 2297311 6 18341059613327842598 23366157 5 17970350304485193346 23402539 116 18412538846869198910 23557571 272 18272938262480457332 23559900 14 18272376330792858246 2748010 2 18266468611656505271 2916195 48 18201712999019309592 34934 24 18337948987975523597 4214541 1 18410855464971878692 469060 322 18264790881524190945 474 4 17603873290689799018 5104073 3 18336831883560473243 5265222 85 18269846479555861398 59755656 215 18340492149886325278 7064713 232 18335138652870788964 7364860 26 17982166725572621567 7808743 9 18409448076992823368 9709674 26 18342464750591924910 9981440 41 18334016081553064611 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.66 10.29 2.66 0.88 8.5 0.48 0 -4.37 0.01 -3.38 -0.01 1.04 -0.08 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 924.526 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 216 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.16 10 0.05 11 0.47 12 0.09 13 0.03 14 0.08 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 0.08 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 30 0.45 31 0.45 32 0.45 4 -0.53 5 -0.57 6 -0.53 7 -0.53 8 0.09 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 6 1 8 9 10 11 12 rings 6 13 18 19 20 21 22 rings 6 8 9 14 15 16 17 rings 22 0 0 0 0 0 0 0 1 343