5326812 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 8 8 8 8 8 8 8 7 7 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 1 8 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 24 26 11 37 13 39 16 42 20 43 24 44 23 25 12 14 15 15 25 36 23 25 41 12 13 27 28 29 16 30 17 21 18 20 31 19 22 19 23 32 33 34 24 35 26 38 26 40 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 11 1 12 13 27 1 1 13 2 11 16 30 1 1 16 3 13 20 31 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 1.1886 3.5353 5.3349 5.3869 1.0215 -4.7731 -1.9052 -0.5729 -1.2368 -3.3372 1.7123 0.6901 3.0582 -0.7513 -1.4873 4.1181 -1.9588 -2.6931 -2.9329 4.423 0.2463 -2.1381 -3.7014 0.0507 -2.1399 -1.1378 1.842 1.0449 0.5088 2.9174 3.7909 -3.87 3.5396 4.8586 1.2108 -0.3596 1.2506 -3.0573 3.5303 -1.2992 -4.0146 5.1306 5.566 0.7187 -1.6253 0.0418 -1.7472 -0.607 4.7065 -1.129 -4.2725 0.2122 -2.0781 -2.7037 -0.5713 -0.2168 -1.0109 1.5157 -0.7371 -1.353 1.9287 -0.373 0.963 -0.1857 2.4494 3.2899 -1.412 3.7971 -3.098 4.2164 0.3021 0.5412 -1.0493 -1.8881 -2.2125 1.2609 0.1474 0.6586 2.2049 -2.3668 -2.4525 3.6393 0.8672 5.2649 -3.4376 -2.5029 0.1546 5.5894 -0.6776 1.5717 0.3075 -2.228 0.5898 -1.0822 0.6941 0.5832 0.6469 -0.1927 0.1278 1.2135 0.7347 0.2989 0.3241 -0.3306 -0.3045 -0.2712 -0.5878 -1.2676 0.5977 -0.5977 -0.5578 0.2995 0.4044 -0.2965 -0.517 1.9149 1.898 1.3775 -0.9274 -1.0526 -1.8167 -0.7244 1.0252 1.0563 -0.1709 -1.0626 1.0585 -0.5327 -0.3802 0.8844 -2.8055 0.3163 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005147DC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.5377 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.322 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18052222183016295234 10411042 1 18410568530928613891 1100329 8 18411133611623767905 11049842 53 17833266420671148586 11578080 2 16304521112217879727 11582403 64 15971514035637178936 11640471 11 17532946995533214220 12173636 292 17977656520396157396 12553582 1 18409732889111409987 12788726 201 18334292024632873354 13140716 1 18119242016269943955 13540713 4 17827627373640842491 138480 1 15457334831631631521 13911987 19 18046905974859641693 14251757 5 18335991908248081854 14363568 33 17832726929158957538 14508225 48 18340473539360222557 14790565 3 18123471566735143425 15463212 79 18045501915668754120 15475509 8 18272093773510717039 16752209 62 18263070046404591938 17818456 19 17758943841232649954 19591789 44 18123463878980391393 20101258 96 18264789794264494290 20775438 99 17548377816717260519 22907989 373 18337954485074701180 23419403 2 17610862993313247756 23557571 272 18343574145255648360 23559900 14 18267294516238919770 255183 451 17982178026048718591 2748010 2 18192120863979118669 350125 39 17042319438069071489 352729 6 17760915256674416489 4017518 198 17047957192953161260 4280585 95 18266728246492251274 532947 4 17835805570528288772 7364860 26 17905599257450350449 81228 2 18342747282135449419 9709674 26 18050275162128619899 9981440 41 17759521067055937608 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 479.04 8.17 5.48 1.16 11.29 4 -0.26 -5.58 -3.62 -4.58 0.78 1.23 -0.1 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1041.764 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 9 6 13 7 10 5 12 3 11 4 8 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.68 10 -0.49 11 0.28 12 0.49 13 0.28 14 0.36 15 0.48 16 0.28 18 0.09 19 -0.15 2 -0.68 20 0.28 21 -0.15 22 -0.15 23 0.54 24 0.08 25 0.69 26 -0.15 3 -0.68 32 0.15 35 0.15 36 0.37 37 0.4 38 0.15 39 0.4 4 -0.68 40 0.15 41 0.37 42 0.4 43 0.4 44 0.45 5 -0.53 6 -0.57 7 -0.57 8 -0.21 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 9 donor 6 14 17 21 22 24 26 rings 6 8 14 15 17 18 19 rings 6 9 10 15 18 23 25 rings 26 3 3 0 0 0 0 0 1 58