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ncbi.nlm.nih.gov 2012.11.26 76.389 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18343590633292524641 10863032 1 18057035814256390279 1100329 8 16536539201618841437 11007060 377 18411410713774872212 11115154 58 17699260456334586663 11578080 2 17631193972907546630 1200032 147 14834466202350150305 12166972 35 12103555416410909624 12390115 104 18343308093506451948 12422481 6 18115577137929846402 12633257 1 18408888446843179320 12788726 201 18266158699189624998 13140716 1 18118688948661626639 13544653 18 11963688715109672271 13583140 156 15984543437853583126 13994607 96 17632860827987456417 14068700 675 17982435294351768111 14142880 1 18411976992174902375 14790565 3 18410291441598685740 14856354 85 18189904291455202806 14950920 106 16878226450213291640 15021287 119 17603577561450531788 15163728 17 17131565941780023359 15230672 131 18336265644949479942 15324884 4 17681000582709484093 15338160 23 18265621055653087780 15513586 35 17979353385109118032 16945 1 18263381243061425711 17492 54 11455349241235750283 18393751 57 18261117382710320555 18927931 339 11097849658235408416 19246450 95 17538530273104408664 19377110 9 17168431562439131596 21033648 29 18190187776208082485 21756936 100 17561361781735362696 21927370 108 18046912855080471854 23536364 44 10591760961344824149 283562 15 18267009729758801094 2838139 119 16773509967695158320 350125 39 18341610489890980348 392239 28 17385729148836889760 4616759 239 17828751078845615848 469060 322 18336272344391222699 484985 159 17386553782120099395 50009960 94 16809293771569212171 5104073 3 18263911281355593776 5252454 2 18201152170283652448 5265222 85 18335717044281243990 56638632 10 18272368680850443017 57527452 28 15358253935060066883 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 652.75 11.39 4.27 1.9 21.75 1.21 -0.26 -11.7 -5.22 -1.73 0.41 -1.75 -0.23 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1417.436 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 5 4 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.56 13 0.56 14 0.28 16 0.14 17 0.28 18 0.28 2 -0.43 20 0.06 21 0.34 23 -0.28 24 0.66 26 0.06 27 0.49 28 -0.14 29 0.14 3 -0.68 30 0.49 31 -0.14 32 -0.28 33 0.14 34 0.14 4 -0.68 5 -0.68 53 0.4 56 0.4 57 0.15 58 0.4 6 -0.57 62 0.15 7 -0.57 8 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 32 33 34 hydrophobe 6 12 16 21 23 27 28 rings 6 2 9 11 14 20 24 rings 6 9 10 12 14 16 19 rings 8 1 9 10 11 13 15 17 18 rings 34 11 11 0 0 0 0 0 1 65