5309381 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 17 17 8 8 8 8 7 7 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 2 3 3 4 4 5 5 6 7 7 7 8 9 9 10 11 11 12 13 13 15 16 17 18 19 19 19 20 20 20 21 21 21 14 17 10 20 8 16 12 21 15 9 15 23 18 10 11 13 12 22 14 14 24 16 17 18 19 25 26 27 28 29 30 31 32 33 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 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 33 5.5396 -3.0732 0.9867 -3.2532 3.8696 -0.7588 -0.3503 -4.5903 1.0412 1.6914 1.7811 3.1714 3.0817 3.8216 -1.1655 -2.6114 -3.4128 -4.6613 -5.9603 0.5598 4.2928 1.3541 -0.8232 3.5812 -6.2374 -5.9143 -6.7629 -0.0501 1.4252 -0.046 4.9008 3.4252 4.8987 -0.5508 -1.4357 -2.5577 1.505 1.8712 2.0137 -0.171 1.1265 -0.2659 -1.4585 0.8474 0.7679 -1.5378 -0.4246 0.9293 0.6926 -0.2122 0.0993 -0.554 -3.4519 2.7672 1.806 -1.0157 -2.4711 -0.4862 -1.6127 -0.0923 -4.2341 -3.9198 -2.9308 2.2511 3.2319 3.5523 -0.0967 -1.6189 0.8671 0.9108 -0.7135 -0.4887 0.235 0.9149 0.1583 0.4755 -0.2401 -0.3216 0.3943 -0.0043 -0.0817 0.0683 -0.5023 0.0635 -0.1737 -0.1581 0.3117 -0.4956 0.5497 0.6442 -1.2308 0.1017 0.4112 0.3019 -0.6381 -0.9059 1.0612 0.791 -0.1487 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005103C500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.7012 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18187361051596881292 10366900 7 17895204263909703256 10616163 171 18413670206191781503 11578080 2 17058354028775562754 12107183 9 17476646378200206137 12236239 1 18272933803882339441 12403259 415 18040427789876902948 12553582 1 18341034256062479551 12616971 3 18413102861926991190 13140716 1 18334295392150867050 13167823 11 18342457023860817367 13583140 156 15864892361794105148 13836976 161 18333455335281518302 13862211 1 18189052006872458850 14528608 73 18410013247264722325 14790565 3 18412267254675857761 14849402 71 18341891948701354288 15196674 1 18337110171629199399 15375462 189 18342451522234571099 17834072 33 18342457058363129965 18681886 176 18341607101815820938 19050596 39 18411699863594175817 200 152 18410007706878112713 20028762 73 18342735209067445470 20645477 70 18261107427044771207 21033648 29 16733253603874514044 21054139 6 18412819201018317783 21267235 1 18410863139550981007 21709351 56 18335978671285417852 23402539 116 18187360995904783340 23558518 356 17394447344274652840 23559900 14 18120644739123302811 23566358 27 18340771425075246623 239999 70 18343026549435945686 335352 9 18408326597461461622 33824 294 18333168362403588882 34797466 226 16629973246841631861 350125 39 18335983082575792948 474 4 18188775066706018404 474229 33 18335140894827678634 5104073 3 18335985341174307272 633830 44 18413672417777562278 9709674 26 18190468164505222635 9999458 23 17894633660857297262 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 402.47 11.65 2.77 0.91 5.26 1.06 -0.15 -2.59 -0.18 -2.21 0.15 0.51 0.14 -1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 838.804 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 10 2 13 7 6 3 12 8 5 9 11 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.18 10 0.08 11 -0.15 12 0.08 13 -0.15 14 0.18 15 0.71 16 0.05 17 0.12 18 0.11 19 0.18 2 -0.12 20 0.28 21 0.28 22 0.15 23 0.37 24 0.15 3 -0.36 4 -0.02 5 -0.36 6 -0.57 7 -0.55 8 -0.41 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 5 4 8 16 17 18 rings 6 9 10 11 12 13 14 rings 21 0 0 0 0 0 0 0 1 2