22469 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 8 8 8 7 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 2 3 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 19 19 19 20 21 21 21 4 20 18 20 12 18 6 8 22 23 7 10 9 11 9 13 14 12 24 15 25 15 16 26 17 27 28 17 29 30 19 31 32 33 21 34 35 36 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 2 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 34 35 36 3.542 2.5206 3.5378 2.5784 -2.0949 -0.9936 -1.5326 -3.326 -2.9689 0.3665 -0.7048 1.2007 -4.644 -3.9391 0.6705 -5.6218 -5.2729 3.1525 4.6646 3.9301 4.9347 -1.9618 -2.1444 0.7277 -1.0995 -4.9146 -3.6853 1.3242 -6.6659 -6.0522 4.9766 5.0763 5.0646 5.2411 5.8168 4.4877 0.8257 -2.5757 0.7034 -0.2329 -1.5546 -0.699 0.4748 -0.7275 0.4573 -0.9538 1.4089 -0.0121 -1.0151 1.3693 1.1576 -0.0956 1.0847 -1.5186 -1.5837 1.1894 2.2976 -1.6668 -2.5242 -1.8414 2.3158 -1.925 2.2845 1.8866 -0.293 1.7853 -2.606 -1.3155 -0.9257 2.5931 1.9534 3.163 -0.4549 -0.5202 1.8609 -0.4579 0.7934 0.2031 -0.3698 0.4877 -0.1946 0.1846 -0.97 -0.4205 0.7961 -0.5755 -0.9917 0.412 -0.2669 -0.5022 -0.539 0.8086 0.717 1.8733 0.2894 0.6893 -1.416 1.3199 -1.0997 -1.4657 0.6399 -0.5556 -0.7745 0.4367 -1.3149 1.7245 0.1713 0.2214 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000057C500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 76.1039 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.536 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 17060338518192781959 11132069 177 18113901554922606277 12236239 1 15410610363586569046 12403259 415 18335420123810728765 12507560 40 18411700980406953093 12616971 3 16917343714800418781 12670546 56 17917716768783293201 13533116 47 18130792217788134867 13544592 145 18337115574893386086 13583140 156 17774436217459829459 13631057 29 17271991353775613983 13675066 3 18335143098483102263 13955234 65 18272368659939478690 14022347 108 17386298605401734214 15196674 1 18260835886501320775 15375358 24 18335420188013477463 15536298 74 18408889512121513175 15880784 105 18060139855782819551 17844677 252 18272095954948317609 17980427 23 17751074928369836916 1813 80 16660364787641119029 19141452 34 18410298021293495383 19784866 170 18337109068276291556 200 152 18131069282155121095 20645477 56 18408321111991626257 20645477 70 18060142003139750614 21033648 29 18272077293320815233 21065201 7 17822294548191482563 21130935 74 18412271623528283163 21267235 1 18041576775707441979 21452121 103 18410569591964338504 21618674 25 18341890822680528058 22182313 1 18114452362576201437 22854114 59 18343302591009708897 23366157 5 16735247160532965069 23402539 116 18408885114560357511 23557571 272 17895761694640083109 23559900 14 18334020471362490510 239999 70 18333454231585621270 268830 7 17632308851928216771 296302 2 17775568658686195037 3004659 81 17458352930811249342 335352 9 18186807938078508293 34797466 226 17561091336308443461 34934 24 18410007771128620367 350125 39 18410577254444522364 3545911 37 18410860970613439660 495365 180 18131060529075159810 5104073 3 18335425634353626585 5374978 207 18334855009072275960 542803 24 16200437970447492953 9709674 26 18187656854990965699 9971528 1 18261115170575322748 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 409.58 11.91 2.07 1.06 2.43 0.23 0.23 -1.9 2.13 -2.01 -0.07 -0.64 -0.18 1.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 896.522 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 223.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 20 11 32 44 48 29 37 25 50 47 18 9 33 39 27 28 35 46 14 10 51 34 15 38 26 12 23 49 22 30 17 3 41 40 42 5 43 31 2 36 4 45 8 16 24 19 6 13 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.19 10 -0.15 11 -0.15 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.57 19 0.06 2 -0.57 20 0.66 21 0.06 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.14 5 0.29 6 -0.14 8 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 5 5 6 7 8 9 rings 6 6 7 10 11 12 15 rings 6 8 9 13 14 16 17 rings 21 0 0 0 0 0 0 0 1 1