1383959 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 45 16 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 7 8 8 8 9 9 10 10 12 12 12 13 15 15 16 16 17 18 18 19 19 19 20 21 22 23 23 24 26 26 26 27 27 27 28 28 28 10 14 14 17 26 11 22 27 25 28 25 9 11 14 15 16 11 13 13 17 18 29 20 30 21 31 23 22 32 20 21 25 33 34 24 24 35 36 37 38 39 40 41 42 43 44 45 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 10 1 11 13 12 29 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 45 -1.3262 1.0675 -3.6284 0.528 -6.3721 7.0576 7.4681 1.0534 2.4753 -1.2013 0.2138 -3.656 -2.2294 0.4252 3.2794 3.0526 -4.2887 -4.3386 5.2382 4.6608 4.4341 -5.6886 -5.6387 -6.3387 6.6787 -3.6335 -7.7497 8.4571 -2.054 2.888 2.4866 -3.839 5.267 4.8418 -6.151 -7.3845 -3.1905 -3.0367 -4.6545 -8.3338 -7.8781 -8.1355 8.598 8.8256 9.0083 1.2127 2.3483 -2.0365 -1.1728 1.576 -1.1608 1.0421 0.4774 0.3824 -0.0601 -0.352 -0.4704 -0.7135 1.3552 1.5038 -0.8312 -1.1396 0.4392 0.198 1.4116 -0.9234 0.6856 -0.8931 0.0194 0.1017 -3.3971 1.7796 -1.3825 -1.5075 2.5002 -1.7506 0.9619 2.3035 -1.8919 -1.4081 0.1631 -3.4984 -3.9791 -3.7919 0.864 2.2031 2.5178 -2.4283 -0.7434 -1.192 -1.0684 -2.4426 -1.4947 1.2486 1.6405 0.6879 0.1611 -0.3661 -0.1936 0.0673 0.3951 0.3274 0.6115 -1.2559 -0.3975 0.1798 -0.7079 1.1201 0.1458 -0.2277 0.3495 0.8706 -0.9575 -0.1683 0.3212 -1.0689 1.33 0.8929 1.334 -0.5582 0.2821 1.9322 -0.364 0.6253 -1.766 -0.4171 -0.0734 -1.7765 -1.066 1.4718 0.3281 2.0408 1.1784 1.7007 -0.0328 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00151E1700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.0627 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18411981369268627706 10906281 52 18114477754945107454 11135926 11 18334005073705066487 11315181 36 18343018930627789587 11331351 85 18334297535334617652 11646440 116 17385727997569454252 11719270 70 16988847168591110070 11796584 16 17989491843946333806 12236239 1 18411983585323903443 12373685 5 17275096190023512999 12616971 3 18041283256808886453 13583140 156 16630806633879477295 13590594 115 17894631452780696133 14251764 18 18411139147044821416 15021287 119 18040719177738294573 15142383 8 16917348122101658552 15183329 4 18334566962653456807 15198563 99 16878212062125027076 15419008 47 15791444937407580933 15461852 350 16415472771085867965 1577012 14 18340491161917103340 17093844 174 16917062278642203643 19315958 150 18130514032898908255 19489759 90 17346882265124668611 20511986 3 18341884212878833689 21130935 74 18342171211616575642 21236236 1 17967808310647163461 21267235 1 17603308125071446564 21792961 116 16081078251863012434 2297311 6 13190340180321441871 23081809 10 18337956804478347004 23402539 116 18260261984154642678 23522609 53 18191611781052402444 23559900 14 18268983366036140192 23569917 315 18260554471750287043 23569943 247 17968927583498934546 24771293 8 18263077885701517700 312425 54 18342731949313153850 3178227 256 16950290606465187272 335352 9 17821729463475759038 397830 11 16485832800659006114 4073 2 18339081605000656130 4339292 15 14346079784743617257 4340502 62 16702305659452826302 444769 64 18260265252371859443 5028188 123 18200882876720358564 5104073 3 17969507189298086329 559249 180 18341328976877034999 58260988 114 17604723304227764315 59755656 215 17240758459337092426 59755656 520 17748829635342174651 6691757 9 17989491827715939171 7226269 152 17418099798072127817 9953998 17 18201432580161039264 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.6 21.73 2.26 1.47 14.89 0.48 0.36 1.73 -8.72 -0.92 1.14 -1.99 -0.4 -3.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1165.5 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 14 4 17 13 10 7 19 3 11 2 8 15 12 6 9 16 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.24 10 0.12 11 0.62 12 0.03 13 -0.18 14 0.58 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.09 2 -0.38 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.63 26 0.28 27 0.28 28 0.28 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.36 6 -0.43 7 -0.57 8 -0.24 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 1 8 10 11 14 rings 6 12 17 18 22 23 24 rings 6 9 15 16 19 20 21 rings 28 0 0 0 1 1 0 0 1 1