67062 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 16 8 8 8 8 7 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 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 3 4 5 11 13 31 35 9 17 28 8 10 13 12 14 10 16 23 12 15 24 15 16 25 26 27 18 19 20 29 21 30 22 32 22 33 34 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 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 -5.1312 -0.5893 -5.7218 -5.5685 -5.4424 2.8379 -0.6046 -1.3553 1.4359 0.7902 -3.3957 -2.7502 -1.2708 -0.6889 -2.6575 0.6976 3.8745 5.0518 3.727 6.0784 4.7535 5.9293 1.3851 -3.3275 -1.2455 -3.1462 1.1897 3.1632 5.1799 2.8317 0.3017 6.9939 4.6398 6.7291 -5.5131 0.3212 2.4239 0.043 -0.7838 1.6957 -1.3531 0.0537 -1.1055 -1.2703 -0.0456 0.219 -1.0059 1.2783 -2.3299 1.3589 -2.4103 -0.4304 -0.4918 0.5482 0.4225 1.4626 1.3997 0.8191 -1.8992 -3.234 2.3189 -3.3698 -2.256 -1.2479 0.6077 2.3917 0.3735 2.2204 2.1108 -0.8432 0.2159 -0.6833 -1.2829 1.0565 0.576 -0.3042 -0.2151 0.094 -0.1718 -0.3448 0.0509 0.2234 -0.3859 0.2643 -0.2535 0.1321 -0.0651 -0.8125 0.9194 -0.5764 1.1555 0.4076 -0.6245 0.4535 0.5026 -0.3986 0.2703 -0.6385 -1.583 1.5324 -0.3014 -1.1587 1.9251 0.5924 -1.6617 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000105F600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.777 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.828 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260826051485525880 10411042 1 17689157129179734139 10670039 82 18115320973306142364 10906281 52 18188228532127755613 11595378 159 17458894969144139696 12011746 2 18411416219748664412 12035758 1 18115043990727969267 12236239 1 14189578529039367950 12390115 104 18199199403146759985 12403259 415 18261671459340299684 12730499 353 18272940414449405494 12969540 114 18337656568926427103 13140716 1 18118407473336457441 13402501 40 18413388752652659288 13533116 47 17677044638789349810 14251752 14 12679191470236571563 14528608 73 18130783464602366902 14787075 74 18272082799373533465 14790565 3 18409737269830625029 15183329 4 14979962462281102056 15196674 1 18336828580656573895 18769570 83 15357971206305859405 19784866 170 18335422356903409787 20645477 56 18411138047728547838 21033648 29 18341036472049878960 21236236 1 18270398416374884999 22079108 93 18413105078299011750 221357 26 17917715678384034032 22224240 67 18408609163001318803 23198884 109 16415484856395688922 23227448 37 18270114746758874982 23402539 116 18411133671009284415 23536379 177 15985108504655895974 23559900 14 18336559239643392198 2838139 119 18202558484373541304 2916195 48 18413388739414004771 3009799 131 18113890555917653901 34797466 226 16988567930632736733 34934 24 18335697218153048695 3545911 37 18410295809474553950 3680242 22 18260267417414885976 474229 33 18335421261713278919 5104073 3 18189901915974220251 53794403 172 18193277614467789308 5486654 2 18409732867388413271 59682541 35 18336275630315524299 59755656 215 18412269402671176590 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 428.14 14.38 2.13 0.92 2.58 0.33 -0.03 -5.51 -0.76 -0.08 -0.11 0.1 -0.14 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 931.247 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 4 7 6 8 5 10 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 1.49 10 -0.15 11 -0.01 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.1 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 0.15 28 0.4 29 0.15 3 -0.68 30 0.15 31 0.45 32 0.15 33 0.15 34 0.15 35 0.5 4 -0.65 5 -0.65 6 -0.6 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 4 1 3 4 5 anion 6 17 18 19 20 21 22 rings 6 7 8 11 12 13 15 rings 6 7 8 9 10 14 16 rings 22 0 0 0 0 0 0 0 1 5