REMARK Name = BDB043322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.004 0.997 -0.140 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.011 -0.409 -0.307 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.132 0.039 -1.209 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.868 -0.146 0.421 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.601 -0.738 1.467 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.967 -1.462 0.067 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 3.804 -1.838 -1.175 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.695 -3.093 -1.083 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.912 -4.380 -0.801 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.836 -5.593 -0.638 0.00 0.00 +0.000 C ATOM 11 C LIG 1 6.167 -5.462 -1.377 0.00 0.00 +0.000 C ATOM 12 C LIG 1 6.014 -4.656 -2.656 0.00 0.00 +0.000 C ATOM 13 C LIG 1 5.514 -3.236 -2.385 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.756 -1.110 1.369 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 4.366 -2.298 1.910 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 3.637 -2.884 2.184 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.862 -0.029 1.294 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 5.971 -0.495 0.526 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 6.213 -1.350 0.934 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 4.392 1.323 0.746 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 5.904 2.789 2.196 0.00 0.00 +0.007 C ATOM 22 C LIG 1 5.459 2.438 0.776 0.00 0.00 -0.015 C ATOM 23 C LIG 1 4.910 3.690 0.086 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.319 0.902 0.458 0.00 0.00 -0.303 N ATOM 25 H LIG 1 -1.367 0.787 1.464 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -2.445 1.272 -0.229 0.00 0.00 +0.218 C ATOM 27 O LIG 1 -2.487 1.480 -1.434 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.635 1.441 0.633 0.00 0.00 +0.095 C ATOM 29 C LIG 1 -4.631 0.331 0.880 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -5.011 1.500 -0.011 0.00 0.00 +0.096 C BRANCH 30 31 ATOM 31 C LIG 1 -5.937 2.565 0.462 0.00 0.00 +0.220 C ATOM 32 N LIG 1 -7.296 2.322 0.373 0.00 0.00 -0.297 N ATOM 33 C LIG 1 -8.227 3.369 0.789 0.00 0.00 +0.136 C ATOM 34 C LIG 1 -9.592 3.204 0.116 0.00 0.00 +0.179 C ATOM 35 O LIG 1 -10.204 1.929 0.357 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -9.272 0.863 0.577 0.00 0.00 +0.179 C ATOM 37 C LIG 1 -7.911 1.080 -0.095 0.00 0.00 +0.136 C ATOM 38 O LIG 1 -5.474 3.613 0.900 0.00 0.00 -0.275 OA ENDBRANCH 30 31 BRANCH 29 39 ATOM 39 C LIG 1 -4.351 -1.055 0.335 0.00 0.00 -0.043 A ATOM 40 C LIG 1 -4.998 -1.578 -0.797 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -4.722 -2.865 -1.269 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -3.790 -3.664 -0.614 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -3.137 -3.176 0.512 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -3.419 -1.889 0.980 0.00 0.00 +0.004 A ENDBRANCH 29 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.699 2.334 0.174 0.00 0.00 +0.087 C BRANCH 45 46 ATOM 46 C LIG 1 -0.126 3.537 -0.152 0.00 0.00 +0.051 A ATOM 47 N LIG 1 -0.899 4.093 0.858 0.00 0.00 -0.252 NA ATOM 48 C LIG 1 -1.607 5.090 0.374 0.00 0.00 +0.156 A ATOM 49 S LIG 1 -1.355 5.461 -1.280 0.00 0.00 -0.084 S ATOM 50 C LIG 1 -0.234 4.167 -1.378 0.00 0.00 +0.070 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 16