REMARK Name = BDB041383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.902 -0.018 -1.110 0.00 0.00 -0.019 A ATOM 2 C LIG 1 0.801 -1.205 -1.880 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.304 -2.054 -1.783 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.188 -3.183 -2.663 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.977 -3.177 -3.389 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.341 -1.710 -0.883 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.276 -0.553 -0.087 0.00 0.00 -0.039 A ATOM 8 S LIG 1 1.939 -1.820 -3.033 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.157 0.273 -0.219 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.078 0.937 -1.208 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 4.350 0.259 1.849 0.00 0.00 +0.187 C ATOM 12 O LIG 1 5.269 -0.721 1.363 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 6.060 -0.404 0.298 0.00 0.00 +0.144 A ATOM 14 C LIG 1 5.780 0.471 -0.757 0.00 0.00 +0.100 A ATOM 15 N LIG 1 6.698 0.735 -1.735 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 7.864 0.076 -1.675 0.00 0.00 +0.213 A ATOM 17 C LIG 1 8.216 -0.834 -0.710 0.00 0.00 +0.070 A ATOM 18 C LIG 1 4.466 1.208 -0.925 0.00 0.00 +0.144 C ATOM 19 N LIG 1 3.281 0.453 -0.510 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 7.287 -1.078 0.292 0.00 0.00 +0.053 A ATOM 21 C LIG 1 3.102 0.423 0.947 0.00 0.00 +0.129 C BRANCH 11 23 ATOM 22 C LIG 1 6.033 1.354 3.419 0.00 0.00 +0.007 C ATOM 23 C LIG 1 5.014 1.576 2.304 0.00 0.00 +0.042 C ENDBRANCH 11 23 BRANCH 16 24 ATOM 24 O LIG 1 8.722 0.384 -2.676 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 8.169 1.009 -3.179 0.00 0.00 +0.294 HD ENDBRANCH 16 24 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 -2.423 -0.278 0.887 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 -3.769 0.019 0.202 0.00 0.00 -0.031 A ATOM 28 C LIG 1 -3.965 1.043 -0.765 0.00 0.00 -0.017 A ATOM 29 C LIG 1 -2.870 1.944 -1.258 0.00 0.00 +0.046 C ATOM 30 C LIG 1 -5.264 1.173 -1.309 0.00 0.00 +0.119 A ATOM 31 N LIG 1 -5.730 2.043 -2.265 0.00 0.00 -0.129 NA ATOM 32 N LIG 1 -7.017 1.800 -2.462 0.00 0.00 -0.065 NA ATOM 33 N LIG 1 -7.364 0.795 -1.637 0.00 0.00 -0.243 N ATOM 34 C LIG 1 -8.718 0.306 -1.625 0.00 0.00 +0.175 C ATOM 35 C LIG 1 -6.303 0.355 -0.890 0.00 0.00 +0.130 A ATOM 36 C LIG 1 -6.161 -0.638 0.077 0.00 0.00 +0.147 A ATOM 37 C LIG 1 -4.871 -0.784 0.603 0.00 0.00 +0.052 A BRANCH 36 38 ATOM 38 O LIG 1 -7.257 -1.377 0.410 0.00 0.00 -0.493 OA ATOM 39 C LIG 1 -7.133 -2.246 1.527 0.00 0.00 +0.277 C ENDBRANCH 36 38 ENDBRANCH 26 27 BRANCH 26 40 ATOM 40 C LIG 1 -2.117 0.722 2.017 0.00 0.00 +0.133 C BRANCH 40 41 ATOM 41 C LIG 1 -2.997 0.461 3.214 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -4.022 1.073 3.463 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -2.549 -0.546 3.999 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -1.698 -0.935 3.721 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 26 40 ENDBRANCH 7 26 TORSDOF 10