1790832 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 34 16 16 8 8 8 7 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 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 13 14 14 14 17 18 19 19 20 20 21 11 12 16 15 18 21 17 12 16 28 16 17 29 15 30 31 10 11 13 12 15 14 22 23 24 25 26 27 18 19 20 32 21 33 34 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 34 -2.5131 0.2128 -1.9928 4.5395 1.8412 -0.3688 1.8815 -2.1092 -3.9825 -2.6362 -4.0595 -1.7848 -5.1651 -5.2597 -2.2244 0.5276 2.4563 3.9408 4.7696 6.0603 5.8664 -4.9302 -5.9909 -5.5172 -5.6732 -5.0477 -6.0346 0.0293 2.5356 -2.2981 -1.8309 4.5233 7.0128 6.5329 1.8746 2.8961 -2.8405 0.8777 -1.1657 0.4159 1.0026 -2.3361 -0.2035 -0.6391 1.1423 0.3892 -1.0928 1.9744 -1.9875 1.3836 -0.1922 -0.2265 -1.204 -0.6683 0.5999 -2.118 -0.7542 -1.1162 1.7645 3.0475 1.7599 -0.5159 1.7136 -1.6752 -3.2725 -2.182 -1.1465 1.3887 0.475 -1.0379 0.5333 -0.2649 0.6029 0.0528 -0.2854 -1.6865 0.1248 -0.0408 0.4091 0.1255 0.0065 0.6502 -0.3431 -0.3821 0.1781 0.1754 0.5506 0.3262 -0.1699 0.3105 0.6407 -1.03 1.6423 0.595 -0.0936 0.1358 -0.6052 -2.4335 -1.9602 0.9376 0.5039 -0.4869 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001B537000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.4222 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16702017552466296626 10616163 171 18412826906326731774 11014199 57 18046066222663308559 11045977 3 17917987291746626928 11315181 36 18410012151926749016 11524674 6 17131828738429598974 11578080 2 13109589778202519121 12107183 9 17617940232160495424 12236239 1 18335140886464304952 12553582 1 18188192269755766354 12616971 3 17676204680809340564 12788726 201 17416969421965584736 13167823 11 18408602557125190050 13551218 46 18338800013637776547 14251764 18 18410298004240025385 14341114 176 18202566198456922536 15042514 8 18197217160693573007 15196674 1 18410293579690461402 15537594 2 18040435456308701554 15849732 13 18261394425692446117 17492 89 18047755089766901227 17804303 29 18343864433004265601 1813 80 17458915855395728796 19141452 34 18411982455388938508 19489759 90 17275103899226090537 20511986 3 18334564746756196344 20681677 155 18410854352200751138 21267235 1 18336835272611292515 23035841 295 18335703819728441514 23402539 116 18343015576037084373 23559900 14 18200584903682818744 23566358 27 17753339960882808565 23622692 118 18127966623613650343 23728640 28 18272370910291494471 335352 9 18409166611064795085 34797466 226 17417541323258915708 34934 24 18261671480561895849 351380 3 18040994029954244058 4073 2 18261115227428126274 4214541 1 18412263930270853040 5104073 3 18411140268047377088 5364581 5 17842536703868281880 5385378 56 18055647114333589433 5486654 36 18041287680852178171 559249 180 18410854339331705563 5924683 9 17846206825888407695 59755656 215 18129388103607751046 7226269 152 17917997135832904977 9953998 17 18270667720030723776 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 407.32 13.29 2.69 0.89 13.29 0.06 0.22 0.75 -2.21 -2.45 0.57 -0.3 0.07 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 845.915 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 28 22 33 29 23 32 27 4 13 18 17 24 31 14 11 6 7 21 30 12 16 8 19 9 15 2 26 3 20 5 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 10 -0.09 11 -0.14 12 0.1 13 0.18 14 0.18 15 0.72 16 0.5 17 0.71 18 0.05 19 -0.15 2 -0.38 20 -0.15 21 -0.01 28 0.37 29 0.37 3 -0.57 30 0.37 31 0.37 32 0.15 33 0.15 34 0.15 4 -0.28 5 -0.57 6 -0.49 7 -0.49 8 -0.8 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 5 1 9 10 11 12 rings 5 4 18 19 20 21 rings 21 0 0 0 0 0 0 0 1 19