667639 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 8 8 8 8 6 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 16 18 13 27 14 28 15 29 17 30 7 10 11 8 9 12 8 19 20 13 21 15 22 14 23 16 24 17 18 18 17 25 26 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 7 5 19 8 20 6 2 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 -4.9869 5.1716 4.2974 -5.8851 2.035 -1.8187 0.5906 -0.3933 -2.7348 2.4786 2.9211 -2.2698 -4.1019 4.2884 3.846 -3.6365 -4.5526 4.7509 0.3516 -0.1509 -2.3959 1.8082 2.5635 -1.5971 -3.9751 5.8179 -5.8863 4.6797 5.2673 -6.0092 1.642 -2.0059 2.5298 -0.7432 -0.278 0.077 -0.567 0.3597 1.0023 1.0027 -1.2929 -1.1202 0.7304 -1.0194 1.2763 -1.3922 -0.4668 0.2652 -1.6235 1.4095 1.9391 1.8103 -2.2949 -1.8608 -2.3263 0.4716 1.2908 -2.8281 2.5392 -1.6137 0.8824 0.6387 -0.5648 -0.2262 -0.0378 -0.0536 -0.0778 0.0049 0.4467 -0.324 0.2854 -0.6096 0.3912 0.3232 -0.2862 -0.6651 -0.1649 0.0375 -0.1654 0.1453 0.8842 -0.6019 0.5104 -1.0319 -1.1055 0.0688 0.762 0.8062 -0.4916 -0.6417 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A2FF700000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.8012 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.453 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18339923830495452085 10912923 1 18342741827405540529 10937287 8 17176605512105725828 11405975 8 18409449180651361834 12107183 9 17763465019475068403 12236239 1 18412544297203841675 12616971 3 18410575067488497479 13073987 5 18411982481295950977 13167372 99 18339927013388550057 13167823 11 18410853265410812810 13533116 47 18407757040872717586 14528608 73 18339646745244635820 15196674 1 18411418422971772741 15250474 111 18270949241271912574 15788980 27 18411702075549708595 17834072 33 18411698811406238103 17844677 252 18335144167587392453 18186145 218 17457778994473987282 18222031 100 15863790603560765006 19050596 39 18412544301519901410 200 152 18412822490973263667 20612939 158 18260831514282674740 20645477 70 18335137575266397078 21033648 29 16733252517279449765 21065198 48 18411702092750728685 21267235 1 18411424998630370270 22646028 1 18411416202473758690 23402539 116 18202275875805033037 23402655 69 18413109489541596260 23559900 14 18339636845102081040 29717793 49 18272086076169869071 300161 21 18341887506680958300 3004659 81 18343305842906580990 34797466 226 16845019029568411916 3545911 37 18334296508736485364 4073 2 17968382359217895426 42 15 18409730629821293118 4214541 1 18413107238809999377 474 4 17969225710258620444 5104073 3 18411982472479053203 522135 26 18261110777562152934 5281201 14 17676203550916431204 542803 24 18409168813718034993 559249 180 18341045203807860691 573450 72 18272645740663310011 633830 44 18187080659052325098 67856867 119 18341044211944657224 7495541 125 17917987317004409403 77779 3 18411419522494008527 90127 26 18338531780018326673 9709674 26 18411989043874707942 9971528 1 17748827427697108396 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 346.95 13.45 1.82 0.75 3.06 0.37 0 -0.14 -0.86 -1.44 0.02 0.12 0.02 -1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 753.036 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 190.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 3 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 0.08 15 0.08 16 -0.15 17 0.08 18 -0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 28 0.45 29 0.45 3 -0.53 30 0.45 4 -0.53 5 0.03 6 0.03 7 -0.18 8 -0.18 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 donor 1 3 donor 1 4 donor 6 5 10 11 14 15 18 rings 6 6 9 12 13 16 17 rings 18 0 0 0 1 1 0 0 1 80