3556206 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 46 17 8 8 8 7 7 7 7 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 16 16 17 18 19 19 20 20 21 21 22 22 23 23 25 25 26 27 27 27 24 14 15 17 9 13 15 14 15 16 10 17 36 18 25 27 11 14 28 11 12 29 30 31 13 32 33 34 35 19 20 18 21 22 37 23 38 26 39 24 40 24 41 26 42 43 44 45 46 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 9 5 11 14 28 3 1 10 7 11 12 29 3 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 46 -8.2087 -1.427 -2.5865 4.0629 -0.5723 -2.4533 2.8838 5.7707 -0.091 1.8007 0.7179 1.2106 0.3705 -1.4014 -1.9635 -3.8386 3.9688 5.0062 -4.2966 -4.7397 5.3357 -5.6465 -6.0897 -6.5432 6.6278 6.3787 5.7236 0.4803 2.2165 1.1582 0.0485 0.5673 2.0056 1.0036 -0.1685 2.8137 -3.6356 -4.4178 4.9048 -5.9873 -6.7761 7.3422 6.8941 6.3448 4.6899 6.1096 -1.3049 -1.941 2.5398 -0.6414 1.3954 0.1789 0.7248 -1.31 0.0473 0.9672 -0.1175 2.3765 2.4968 -0.7197 1.4867 -0.1778 -0.0863 -0.2093 -1.303 0.5968 0.7287 -1.6512 0.2488 -0.8752 -1.0936 0.1672 -2.5242 -0.2127 0.9139 -1.1213 -0.0431 2.5978 3.1312 2.4521 3.4493 1.1174 -1.9125 1.4599 1.7127 -2.5256 0.8585 -1.8455 0.6312 -3.2879 -2.8765 -2.3058 0.3233 -0.1055 0.2685 -1.9003 0.1355 0.1347 -0.479 0.3837 0.0042 -1.4042 -1.2779 -1.2145 0.0585 -0.0124 0.2092 0.1796 -0.804 0.2298 -0.5106 0.9145 1.1494 -0.4663 0.9587 0.2682 1.4311 1.9266 -0.4009 0.9016 -2.4181 -1.3142 -2.1459 -2.0763 -1.2043 0.951 0.074 0.4548 -1.1187 1.4891 1.2726 -1.0148 1.5407 1.7387 2.7557 0.0749 -0.4449 -1.3996 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0036436E00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.7812 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.783 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16702300174072739466 106641 1 18341326773832813528 10753850 27 17967530177223164592 12166972 35 17749111105665143780 12236239 1 17967817141046883629 12516196 113 18343019999520933928 12596602 18 17989486299512534282 12838862 33 18131344199550032159 12954195 1 14056985088719253959 13533116 47 18334295400920149224 13668630 136 16805323292514051715 13685833 64 17676485055878732618 13862211 1 18408608067478449439 13914758 101 17458340811062535653 14251764 18 18341613754240198528 14347332 77 18114180813490918909 15064981 194 10590895762005826986 15183329 4 14634864232402340317 15188451 53 18187640289470507440 16728300 4 18043796615868267626 17349148 13 18334024886119508756 17980427 23 15984810588481807125 1813 80 17385727959526308556 18222031 100 18113342998926515876 1979834 28 17275112725721377292 19841028 212 17168693138473859674 20028762 73 18412547621440684783 20567600 234 16702020902519805240 21130935 74 18059580156824515055 21267235 1 18408328765665643270 21781051 124 17023197071309870675 21792934 111 18343863330062840577 22061861 79 15140680280484517634 221357 26 12324237261635495662 2215653 11 13334737925304879274 22224240 67 16200432481479373631 23402539 116 18413108360028650573 23522609 53 17973479630626682069 23559900 14 16516256265855990605 23845131 108 17263857883786733248 3004659 81 18335434494734371852 3383291 50 18259705614170890627 3411729 13 17984982846136299168 3472631 163 10447634821645260626 3729539 64 15574982940939097176 397830 11 17489868228361520116 4112364 45 13613950171499500729 4340502 62 16343988000740570542 5104073 3 18198636604054965897 59682541 52 13840261477497890842 59755656 215 11314300642254452560 6438161 24 18334291007316162131 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519.99 20.11 2.26 1.33 6.12 0.58 0.01 -12.25 -7.48 -0.43 0.31 -2.02 0.07 -0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1126.135 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 59 37 36 11 2 56 41 7 31 30 50 42 23 49 46 6 27 9 28 25 22 38 15 61 32 53 58 33 39 34 60 24 62 57 35 48 29 1 5 63 54 18 14 16 4 13 19 45 40 47 51 10 44 21 20 26 12 17 43 8 52 55 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.18 10 0.3 13 0.3 14 0.57 15 0.69 16 0.12 17 0.71 18 -0.24 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.18 25 -0.3 26 -0.15 27 0.26 3 -0.57 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.66 6 -0.24 7 -0.73 8 0.05 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 cation 5 5 6 9 14 15 rings 5 8 18 21 25 26 rings 6 16 19 20 22 23 24 rings 6 5 9 10 11 12 13 rings 27 2 0 2 0 0 0 0 1 2