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4.8494 3.643 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6751700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 149.7651 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.988 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18261109737531909698 10290309 65 18189887626581174286 11007060 377 18342457054242060791 11115154 58 17628336476065153959 11136131 41 17897712190157124139 12128747 34 17703802447966785002 12202916 173 17603587418537255849 12422481 6 18040723549571604292 13540713 5 17752492233122819988 13726171 33 18047491177629330820 140371 6 18048040962642943471 14040221 299 15791739572559608696 14068700 675 17905880728037759079 14705955 166 18058454377197824106 14790565 3 18334864874691757517 15324884 4 17973761041437007835 15361156 5 18130511916107714620 16067690 210 17131562647456108320 16112460 7 18272655602118984664 16114785 44 18265316357667175053 20642791 13 18269556202973200175 21033648 29 18336544928126676485 22122407 14 16773798151585014624 22223350 30 18338252525909733150 23559900 14 18411143528924593286 255183 313 18333452053562480967 3383291 50 18335418028125514723 3886686 26 18267296728168916913 4073 2 18342455998118215514 4403749 210 18334290990046758509 4616759 239 18129084792837745626 469060 322 17895760711282846083 5104073 3 18342455972306577730 563151 74 18122927343381802577 6009941 240 18130784607776078056 6679774 75 17749689422980245714 6695519 79 18265341607985259273 6698420 124 18201166463855699002 7288768 16 18273218590410821459 9658208 31 18409740542870057014 9981440 41 17898548926557200045 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 788.04 16.2 5.61 2.47 23.48 10.31 -1.55 -17.07 -6.76 -6.31 -0.69 -1.09 -1.92 2.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1749.763 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 416.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.56 10 -0.36 11 -0.36 12 -0.36 13 -0.53 15 0.06 16 0.42 17 0.29 18 -0.14 19 -0.14 2 -0.43 20 0.28 21 0.66 22 0.56 23 -0.14 24 0.56 25 0.28 26 0.28 28 -0.15 29 -0.15 3 -0.56 30 0.28 31 0.08 32 0.08 33 -0.15 34 -0.15 35 0.56 36 0.08 37 0.08 38 0.56 4 -0.56 40 0.08 41 0.28 42 0.28 5 -0.57 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.68 61 0.4 62 0.4 68 0.45 7 -0.56 8 -0.68 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 21 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 5 2 14 15 20 21 rings 5 9 10 31 32 38 rings 6 14 15 16 17 18 19 rings 6 18 19 28 29 31 32 rings 6 23 33 34 36 37 40 rings 6 3 22 24 25 26 27 rings 6 4 7 24 26 30 35 rings 42 9 9 0 0 0 0 0 1 4