4477 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 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 5 -1 8 1 1 2 3 3 4 5 6 7 7 7 8 9 9 10 10 10 12 13 13 14 15 15 16 16 17 18 19 19 20 21 12 20 14 29 11 8 8 9 11 22 15 12 13 11 14 16 17 18 23 19 17 18 20 24 25 26 21 27 21 28 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 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 -1.2079 4.7098 3.215 0.8549 -5.862 -6.0191 0.2554 -5.339 -1.1603 2.57 1.1698 -1.9223 -1.7508 3.5463 -3.9232 2.9294 -3.3133 -3.1418 4.8822 4.2653 5.2417 0.6101 -1.2349 2.2009 -3.9049 -3.5836 5.6477 6.2865 2.2523 2.7969 2.8903 -2.6467 -1.9799 -1.238 0.8972 0.1977 -0.1311 0.1414 -0.438 -0.8288 1.2696 -1.0755 -1.3587 -0.0382 0.8759 1.1796 -1.1657 -0.9655 1.2691 0.3484 1.1055 -2.0009 1.6074 2.0704 -2.1308 -1.6777 0.6407 -2.7661 0.6947 -0.656 0.6113 -0.4783 -0.3545 0.1498 0.1061 -0.0821 0.0634 -0.0675 -0.1572 0.3168 -0.2377 0.3128 -0.0336 -0.3676 0.268 -0.2864 0.3929 -0.2875 0.0928 0.3948 -0.4373 -0.7079 0.4685 -0.5222 0.6888 0.1598 0.5946 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000117D00000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 69.4839 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18334572451547704191 10366900 7 17603878754315409176 10595046 47 18410855477592932549 10670039 82 18340504283195557244 10906281 52 18201175294957130097 11578080 2 13480576103530146228 12107183 9 17617940236117852506 12166972 35 18113621192089763812 12236239 1 18409166614800320047 12403260 363 18338234865029877808 12788726 201 17846509114213409393 13167823 11 18411135809955666994 13533116 47 17241036622661695306 14341114 176 18409172077977829346 14528608 73 18411984697488526204 14787075 74 18410291441171041051 14790565 3 18342463629790050809 15196674 1 18411700959037741445 15342168 16 17896606274690451004 15442244 35 18194119604245558938 15927050 60 17409363322758381533 17492 89 18268429018981872818 17834072 33 18410291427869485695 17844677 252 18337397041105900420 18681886 176 18343579634519173562 19489759 90 15791446016066792101 200 152 18411133624096530951 20645477 70 18410293567190928262 20715895 44 17905885877708970837 21033648 29 16588292899899334413 21065198 48 18338518530344833970 21267235 1 18411989031184497550 21652331 79 18411982464079294636 21792934 111 18341601582767352793 23352939 185 18060423538230393777 23402539 116 18272363166528269783 23522609 53 17986416519025283513 23557571 272 17775012245283010764 23558518 356 17981337698484809225 23559900 14 18411132545764353778 239999 70 18342182137849852910 245318 6 17172100748452515060 26918003 58 18040999544291442427 3004659 81 18407759222958372176 34797466 226 15482670233936110505 350125 39 18410572873425146340 3545911 37 18407761434819128294 4073 2 17895481426517949739 4214541 1 18338234856054970536 4325135 7 18412825789365657485 4340502 62 17458063784970440962 474 4 17968382355154971316 474229 33 18342457045341396391 5104073 3 18339364063197206929 5283173 99 18115297866081850781 5374978 207 18411976949351524562 542803 24 18260266352046497471 59755656 215 18341620283023336990 67856867 119 18409442605446776112 7495541 125 17988918998255841603 8272917 22 18409450267747923702 9709674 26 18339086981977989514 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 402.47 13.28 2.57 0.72 6.82 0.98 -0.01 1.06 0.58 -2.16 -0.13 -0.2 0.09 -1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 855.339 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 226.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 13 12 7 3 14 6 1 11 10 5 15 9 8 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 0.09 11 0.54 12 0.18 13 -0.15 14 0.08 15 0.13 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 -0.15 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.53 4 -0.57 5 -0.52 6 -0.52 7 -0.55 8 0.91 9 0.12 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 8 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 6 10 14 16 19 20 21 rings 6 9 12 13 15 17 18 rings 21 0 0 0 0 0 0 0 1 7