23960291 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 42 43 44 16 8 8 8 8 8 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 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 18 19 19 20 21 21 22 22 23 23 24 25 25 25 11 16 8 12 17 37 17 18 20 25 16 18 36 9 13 14 10 26 27 11 15 12 28 29 30 31 32 33 34 35 16 17 19 20 21 22 23 38 24 39 24 40 41 42 43 44 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 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 37 38 39 40 41 42 43 44 0.9974 4.9322 -0.3356 1.8401 -1.7473 -2.9716 -1.0308 5.1032 3.9182 2.6168 2.5804 3.7838 6.3989 5.2743 1.3088 0.3334 1.0007 -1.9892 -3.4121 -3.8438 -4.3203 -5.1838 -5.6604 -6.092 -3.5014 3.9366 4.0169 3.6724 3.9692 6.606 6.344 7.2533 4.3617 5.5417 6.0581 -1.384 -0.4941 -4.0047 -5.5921 -6.3675 -7.1357 -2.671 -4.2443 -3.8843 1.811 1.215 -2.3625 -2.9844 2.402 -1.3843 0.1868 0.0919 -0.8945 -0.1634 1.191 2.048 -0.6014 0.5549 -0.7033 0.2628 -2.0847 1.2216 0.8273 -0.4574 1.762 -0.8071 1.4122 0.1277 -2.6712 -1.6297 -1.4406 2.7024 2.6766 -1.4938 -0.8964 0.0802 1.0069 -0.2817 1.3174 -0.7419 -3.3131 2.7666 -1.7841 2.1394 -0.1435 -3.2784 -2.62 -3.1765 -0.3565 -0.7529 0.4777 0.4882 -0.3279 -0.7462 0.0425 0.1393 -0.0254 -0.0753 -0.3277 -0.5138 -0.3041 1.595 0.089 -0.0395 0.3614 -0.0994 0.0722 -0.2582 0.5691 -0.0917 0.7357 0.4051 -1.0566 0.7862 -0.973 -1.3842 0.3632 0.2956 -1.3584 -0.2202 1.9963 2.2495 1.6679 0.2546 0.661 0.8384 -0.326 1.1241 0.5356 -1.432 -1.8598 -0.1634 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 016D9AE300000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.5059 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.944 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18341613746156945703 10906281 52 18188228544801673912 1100329 8 18338518650340479313 11524674 6 16774078466529840783 11578080 2 17130130139262312370 11719270 70 18335697217599011603 11963148 33 18187079572389553555 12107183 9 17619353100376032345 12166972 35 17313390032482938564 12236239 1 18272653445655284437 12403259 415 18261383451866687340 12616971 3 18186518834311737740 12788726 201 17274264912220389121 12838862 33 18338779162209546149 13140716 1 18263645237051489649 13177829 73 18413106177773833202 13631057 29 18271522113401042727 13862211 1 18333447617436036898 14251764 18 18333448755818927456 14341114 328 18411702101351297445 14790565 3 18409173241745317517 14840074 17 17894635872063796293 14849402 71 18338236089476313688 15196674 1 18337955691765195597 15348495 7 17703501198939758888 17349148 13 17822009817719225756 1813 80 17313393287972709693 18681886 176 18411133667120388504 20028762 73 18341610442936822118 21033648 144 17532369957728464044 21236236 1 18339924912864504075 21267235 1 18409456881395718045 21421861 104 18043244648050672994 21709351 56 18259700094863108061 23402539 116 18412541037302526236 23522609 53 18118152262318020580 23559900 14 18272082855145266208 24771293 8 18268701879071923784 3004659 81 18333734624273005332 335352 9 18335707144259917326 338550 245 18335424590370728588 34797466 226 16773519966157639080 34934 24 18409727318918381613 350125 39 18408604742878772564 3545911 37 18343303638981768068 3633792 109 18337099070235933765 3680242 22 18261671485157745258 4073 2 18114189678113273538 4214541 1 18341896294643209197 4325135 7 18410576175627100261 4340502 62 18413388718150125824 465052 167 17458065950245816144 474 4 18187089489599998669 474229 33 18335422373983058627 5104073 3 18336826506235038296 59755656 215 18200882781624526734 59755656 520 17458345260226986323 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 484.01 14.57 2.64 0.89 0.43 1.15 0.12 -1.94 1.5 0.86 -0.19 -0.34 0 -1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1036.205 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 9 25 13 22 24 15 2 8 11 21 23 3 20 7 6 19 10 17 16 14 4 18 12 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 10 -0.18 11 -0.14 12 0.46 15 -0.09 16 0.1 17 0.81 18 0.54 19 0.09 2 -0.56 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.65 36 0.37 37 0.5 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.57 6 -0.36 7 -0.49 8 0.28 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 3 4 17 anion 3 8 13 14 hydrophobe 5 1 10 11 15 16 rings 6 19 20 21 22 23 24 rings 6 2 8 9 10 11 12 rings 25 0 0 0 0 0 0 0 1 4