12346416 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 35 36 37 38 39 40 41 8 7 7 7 6 6 6 6 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 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 16 16 17 19 19 20 20 21 21 22 18 5 6 7 16 18 37 11 17 9 10 14 23 24 15 25 26 11 12 13 12 27 13 28 18 29 30 31 32 33 34 35 36 17 19 20 21 38 22 39 22 40 41 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 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 35 36 37 38 39 40 41 1.0088 -4.5559 3.0968 1.8186 -3.1515 -5.2985 -5.2733 -0.3784 -2.4684 -2.4457 1.0961 -1.0793 -1.0568 -5.5288 -5.2327 3.8671 3.2164 1.7214 5.2608 3.9861 6.0168 5.3805 -4.8349 -6.2825 -4.9284 -6.327 -2.956 -2.9151 -0.5549 -0.5146 -6.0756 -4.5962 -6.1242 -5.6655 -4.216 -5.8138 3.5723 5.7636 3.504 7.1013 5.9698 -2.4791 0.2433 -1.5412 0.7316 0.1177 -0.1758 0.806 -0.1272 -0.4125 0.5253 -0.2563 -0.5352 0.4025 -1.6774 2.3245 -0.4671 0.651 -1.536 -0.5289 1.7216 0.5444 1.6686 0.1595 0.3118 0.4088 0.5001 -0.7462 0.9447 -0.9492 0.7224 -1.9841 -2.2477 -1.9687 2.7091 2.7199 2.7307 -2.3634 -1.4029 2.6061 0.5051 2.5052 -0.923 0.0743 -0.6735 0.3554 0.036 1.2462 -1.0524 -0.0387 1.1305 -1.0959 -0.0781 1.0931 -1.1334 1.2423 -1.0261 -0.2215 0.2998 -0.61 -0.2832 0.7657 0.1839 0.7085 2.1809 1.2496 -2.0137 -1.0037 2.0395 -1.9786 1.9504 -2.0194 0.3439 1.2686 2.1135 -0.0961 -1.1028 -1.8603 -1.0337 -0.6882 1.1749 0.1404 1.0726 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BC643000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 76.0962 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.551 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18262232335220474200 11089746 13 16415192386624538616 11287383 113 18409732884584126251 12236239 1 16702023067220148014 12403259 415 18409451388090289908 12596602 18 15647055984243725060 12616971 3 17203611471207278974 12730499 353 18413112758070133414 13073987 5 17821728300125041699 13402501 40 18335414660417545596 13533116 47 17749943350637665114 13583140 156 18272929436675968669 13760787 5 17346881130878717109 14386348 63 18260271841067501274 14528608 73 18060412525775646444 15183329 4 15913330195167054808 16079462 125 18261100847218327085 17349148 13 14634873028732648323 17844677 252 18187653522033150861 17980427 23 16443072711465310335 18785283 64 18044100278572241524 19489759 90 17312821589545348345 200 152 17703789202155813945 20645477 70 18059012783492155014 21033648 29 18338503218644635720 21150785 3 17774991393949966797 21236236 1 18058164102070571815 21315763 129 18186521029161585509 21623969 137 18343591762700001227 220451 1 14261360145474049485 22079108 93 18059858419175835282 23402539 116 17458341948907096199 23557571 272 18040444282376881999 23559900 14 17750242404393616158 2916195 48 18260827111603768065 29717793 49 16487259846460899116 3004659 81 12823032910799930268 335352 9 18202002136771109598 3545911 37 18343024414578379194 4073 2 18186806872251755739 4325135 7 18201719604605164143 4340502 62 18272942642957092338 474 4 17988643030060232752 5104073 3 18188210888639338243 5283173 99 18261108522393683741 542803 24 16630528440152051800 59755656 215 18341050727425551358 8272917 22 17917718963638259998 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 431.94 15.02 1.83 1.22 0.82 0.02 -0.05 4.05 -2.14 0.54 0.27 0.96 -0.07 2.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 932.448 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 236.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 9 7 13 10 14 8 15 11 2 12 4 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 -0.15 11 0.36 12 -0.15 13 -0.15 16 0.12 17 0.18 18 0.63 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 37 0.37 38 0.15 39 0.15 4 -0.63 40 0.15 41 0.15 5 0.1 6 0.37 7 0.37 8 0.09 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 1 3 donor 1 4 acceptor 6 16 17 19 20 21 22 rings 6 3 4 11 16 17 18 rings 6 5 8 9 10 12 13 rings 22 0 0 0 0 0 0 0 1 2