5904387 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 47 48 49 50 51 52 53 54 55 56 57 58 16 16 8 8 8 8 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 2 3 4 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 26 27 28 28 29 29 30 30 31 31 32 33 33 34 34 35 5 6 9 27 27 32 16 19 10 11 14 12 13 17 15 45 12 36 37 13 38 39 40 41 42 43 15 16 19 18 22 44 20 21 20 23 24 46 26 47 25 48 25 49 50 29 30 28 31 51 33 52 34 53 32 54 55 35 56 35 57 58 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 17 8 44 22 47 26 2 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 47 48 49 50 51 52 53 54 55 56 57 58 1.8508 -0.2255 2.2736 4.4709 2.0762 2.7057 0.5714 -2.1594 1.7015 -0.3184 -0.0626 -1.5254 -1.2697 1.9133 2.5194 2.7719 -3.5011 4.2407 3.98 4.8242 5.0553 -4.3987 6.2173 6.4438 7.0236 -5.8436 0.2342 -0.6837 -6.7311 -6.2896 -1.8302 -1.7131 -8.0998 -7.6584 -8.5634 -0.6533 0.1953 0.6365 -0.3809 -1.2272 -2.1788 -1.7815 -0.9395 -3.8091 0.7431 4.6293 -4.1097 6.6918 7.0731 8.1044 -0.566 -6.385 -5.611 -2.6973 -2.4301 -8.8047 -8.0196 -9.629 -2.6929 -4.1898 3.1724 -1.5167 -2.292 -3.6615 1.1689 0.9546 -1.3188 0.5116 2.1999 -0.0765 1.6119 0.9265 -0.2224 2.0935 1.1976 1.9279 -0.4378 0.709 3.0112 0.6529 0.5697 2.8704 1.6518 0.9372 -3.468 -3.5847 -0.0561 2.1924 -4.3 -4.6878 0.2129 2.4613 1.4716 1.2553 -0.274 2.6055 3.0303 -0.8983 -0.518 2.4125 0.8735 1.914 -1.0579 3.9727 -0.0773 -0.3709 3.7121 1.5443 -3.1864 -1.042 2.9905 -4.5181 -5.2392 -0.5577 3.4426 1.6813 -0.1876 1.2254 -0.564 0.7713 -1.5627 0.4714 0.0826 0.677 0.8047 -0.8768 0.9066 -0.1469 1.6365 0.1196 0.4473 -0.257 0.6395 -0.2565 0.4629 0.0897 -0.6095 -0.1932 0.0842 -0.6146 -0.2684 -0.1946 -0.2411 -1.2291 -0.5778 0.1879 -0.7778 0.5388 -0.5788 0.1871 -0.1962 -1.611 -1.4403 1.6481 0.2641 0.5108 -0.9022 2.1836 2.3779 1.394 1.0622 -0.884 -0.9413 0.3505 -0.8889 -0.2729 -2.2282 -0.8766 0.4749 -1.3875 1.1305 -0.877 0.481 -0.1978 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005A180300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.7658 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.943 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17760365496999130146 1100329 8 18410006625063767210 11135609 187 18412544297758139265 11719270 70 18411978044399529385 11991303 11 18263645220061563887 12522641 33 18408040702720589087 13150687 139 18410865352118411270 1361 2 18409730617184213931 13692114 37 18129931369198631074 14117953 113 18410858733568669884 14190465 44 18197202858077918536 15131766 46 15721387472061049428 15183329 4 18411699872965546937 15264996 74 18129658746091612142 15400415 2 18410291402822647657 15439362 3 18411140208408035380 15444296 8 17412462811740733119 15483637 11 18266177434412437715 15484559 13 18339931423966197670 15927050 60 18341046415131446559 15968369 153 17553744550236797151 16728300 4 17101126929218809050 16993438 75 18117846714513502019 17138139 8 17844787348293403431 18365409 1 18339644567875682071 20028762 73 18128816335348336662 21360443 126 18409731802347560166 21583282 1 17822588174179053966 23576562 1 17972051494287685396 255183 451 17983581793333595630 27425 322 17458349701254467744 335352 9 18409173208625178564 3633792 109 18341055120829506913 38695281 34 18409452474828026161 4058900 60 18339368478719290985 4073 2 17895198848077314609 4098825 35 18334854966661446069 5265222 85 18339360889759979145 59520647 119 18337389452970086695 6057620 51 18342454830087922009 99344 41 18410572864872174013 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 689.56 19.26 5.78 1.04 28.22 8.43 0.06 -21.27 -2.9 -1 -0.08 0.03 0.37 -1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1488.375 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 377.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 11 12 8 18 13 15 6 7 17 20 5 22 2 4 19 9 21 10 3 16 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 1.5 10 0.37 11 0.37 12 0.37 13 0.37 14 0.11 15 0.21 16 0.47 17 -0.05 18 0.09 19 0.47 2 -0.08 20 0.09 21 -0.15 22 -0.18 23 -0.15 24 -0.15 25 -0.15 26 0.03 27 -0.02 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.11 33 -0.15 34 -0.15 35 -0.15 4 -0.57 44 0.15 45 0.42 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.65 7 -0.84 8 -0.84 9 -0.75 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 5 2 27 28 31 32 rings 6 14 15 16 18 19 20 rings 6 18 20 21 23 24 25 rings 6 26 29 30 33 34 35 rings 6 7 8 10 11 12 13 rings 35 0 0 0 1 1 0 0 1 3