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openeye.com 2012.11.26 62.8333 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.753 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18411142475844864434 10554248 39 14548753824260153940 10838868 160 18200035024560071649 117089 54 11597993377781733693 12107183 9 18260825982449258362 12422481 6 17821729390508716574 12988421 55 18129680642278077259 13673619 4 12901557839925130575 13878862 14 15841548579644665456 13911987 19 16989127535244464687 13941219 33 16877656872829653890 14251764 30 8070018957134147765 14347424 109 18187079543241601416 14420673 8 8718819887244966037 14466204 15 18409173211822782729 14767858 380 13183017423689197218 15003188 100 14405182898439290826 15082195 135 11887376050718980826 15461852 350 18131350851483962679 15669420 48 17346308311844824405 16993427 108 17173514733602077539 19304144 158 18116151079258810469 19304671 126 17272020753254398965 20511986 3 18186514414742774465 20554085 129 17988634173363545251 21033648 29 18341345409294958151 21150785 3 11455893572779821058 21403212 168 17095235909262455003 21639891 77 17915184739840024915 21859007 373 18264493884076807958 23522609 53 17532393009450886396 23559900 14 17702411540389200350 23569943 247 16299205970225668386 249057 25 17676780876289084839 2748736 6 18341612581751303385 2838139 119 18413103979040773493 3103668 31 15050299428027743548 312425 54 17530965800223645978 3663271 9 17967534618614825576 393628 179 18272358755513441673 437815 12 12324247178587959399 4403749 210 17559666434143513438 44249763 50 17417519310976218726 4938544 92 18342175626241367750 5104073 3 17096381685634378080 513202 73 15864063248116221133 54728670 133 16516505734377482900 6299153 45 17967813808162766385 636775 8 8142086490111741744 6371009 1 18408889546940590669 6697151 62 16198491753721186958 8217 86 9583509910964766671 9981440 41 18261969470632722827 999808 66 12829485948136298424 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.02 22.09 3.31 1.49 17.63 1.4 0.1 -14.56 -8.26 -6.36 0.52 2.26 0.24 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1187.956 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.9 Conformer RMSD 7 2011.04.04 1.6 Diverse Conformer ID List 6 2012.02.08 1 19 32 28 13 46 4 48 24 35 53 30 36 38 40 18 52 31 23 45 8 41 14 26 6 49 39 29 16 47 34 43 2 9 21 44 11 3 25 50 33 37 51 10 15 42 27 7 5 22 20 17 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.19 10 0.44 11 -0.14 12 0.3 13 0.57 14 -0.15 15 0.08 16 -0.15 17 0.32 18 0.08 19 -0.15 2 -0.36 21 0.56 22 0.46 23 0.05 24 -0.15 25 -0.14 26 -0.15 27 0.19 28 -0.15 29 0.14 3 -0.36 34 0.15 37 0.15 38 0.15 4 -0.57 44 0.15 45 0.15 46 0.15 5 -0.66 6 0.58 7 -0.71 8 -0.42 9 -0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 7 9 22 cation 5 2 3 15 18 21 rings 5 6 7 8 9 22 rings 6 11 14 15 16 18 19 rings 6 23 24 25 26 27 28 rings 29 0 0 0 0 0 0 0 1 1