8671 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 6 6 6 6 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 2 2 3 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 2 5 11 6 12 4 5 13 6 14 23 24 8 11 15 12 16 10 13 17 14 18 25 26 27 28 19 29 20 30 21 31 22 32 20 33 34 22 35 36 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 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 1.2259 1.2259 -1.2259 -1.2259 0 0 3.677 3.6769 -3.6769 -3.6769 2.4513 2.4513 -2.4513 -2.4513 4.9024 4.9023 -4.9024 -4.9023 6.1106 6.1106 -6.1107 -6.1106 0 0 2.4511 2.451 -2.4511 -2.4511 4.926 4.9258 -4.9259 -4.9259 7.0508 7.0507 -7.0509 -7.0508 -0.7043 0.7043 -0.7043 0.7043 -1.391 1.3911 -0.7059 0.7058 -0.7059 0.7058 -1.3924 1.3923 -1.3923 1.3923 -1.3929 1.3929 -1.3928 1.3929 -0.6956 0.6956 -0.6956 0.6956 -2.4812 2.4813 -2.4825 2.4824 -2.4824 2.4823 -2.4807 2.4808 -2.4807 2.4807 -1.2393 1.2394 -1.2392 1.2393 -0.0015 -0.0013 -0.0017 -0.0018 -0.0019 -0.0017 -0.0002 0.0005 0 -0.0007 -0.0013 -0.0002 -0.0009 -0.0018 0.0005 0.0017 0.0018 0.0003 0.0019 0.0025 0.0032 0.0024 -0.0018 -0.0015 -0.0016 0.0002 -0.0005 -0.002 0.0001 0.0021 0.0025 -0.0001 0.0025 0.0036 0.0048 0.0033 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000021DF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.6858 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.475 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18336819897187821848 10595046 47 18411136943694807056 10906281 52 18338537286129574154 10968037 39 18409167718875888495 11315181 36 18202848764291834393 11524674 6 16702301265126659695 11578080 2 16843304951666136602 11719270 70 18271802394018383014 12107183 9 17689997830023814240 12166972 35 18408044034713988188 12236239 1 18410855460128161797 12403259 415 18410844465012559620 12516196 113 18059853978095235752 13288520 33 18412263943809629229 13402501 40 18410573989446418436 13533116 47 13542198151816643004 13862211 1 18410853261105146599 14251764 18 18410855477308030986 14341114 176 18409453587102995945 14790565 3 18410578387493202372 14933364 13 18410858762958038400 15183329 4 18410573972266549320 15196674 1 18410573985151451137 15788980 27 18113903757834692601 15927050 60 17552915539801702932 17844677 252 18411987957110656544 1813 80 17022623065688317708 18681886 176 18341888631993993200 19141452 34 18341330075744915735 19489759 90 16443344261030691957 200 152 18131068234066815929 21130935 74 18272652333364789210 21236236 1 18341613681663851361 21267235 1 18410580582221399686 21279426 13 18338517413315740063 21709351 56 18261105288325164205 21792934 111 18341035334104773408 23402539 116 18343578560133622047 23522609 53 18194713464341014564 23536379 177 18410575076073144528 23559900 14 18341325690757529297 23569943 247 17242442812008162154 239999 70 18343306942629478454 29717793 49 17918279736227657668 3004659 81 18334577928411351492 335352 9 18410855473013064125 34797466 226 17203334446413123748 34934 24 18410852165893988230 350125 39 18411138034638099424 3545911 37 18410856559639802572 4073 2 17968663829926077530 4214541 1 18410856551503717509 4325135 7 18410855468718096725 4340502 62 16515685537537305922 4463277 17 18410575088958046213 5104073 3 18410856563934757809 542803 24 18410291414958093007 59755656 215 18410578357787361582 59755656 520 17386002892693438091 67856867 119 18263647423164002332 7495541 125 17774718757219210216 9996256 80 18412824711619295671 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.75 15.6 1.77 0.62 0 0 0 0 -0.02 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1054.495 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 5 -0.15 6 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 6 1 2 3 4 5 6 rings 6 1 2 7 8 11 12 rings 6 3 4 9 10 13 14 rings 6 7 8 15 16 19 20 rings 6 9 10 17 18 21 22 rings 22 0 0 0 0 0 0 0 1 1