REMARK Name = BDB057917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.991 0.117 -4.939 0.00 0.00 +0.046 C ATOM 2 C LIG 1 2.061 0.625 -3.541 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.119 0.369 -2.498 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.564 1.030 -1.349 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.845 0.984 -0.140 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.350 0.258 -0.104 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -0.811 -0.410 -1.239 0.00 0.00 +0.037 A ATOM 8 N LIG 1 2.762 1.645 -1.676 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -0.080 -0.373 -2.434 0.00 0.00 +0.023 A ATOM 10 C LIG 1 3.051 1.441 -3.014 0.00 0.00 +0.020 A ATOM 11 C LIG 1 4.260 2.006 -3.682 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -2.065 -1.203 -1.206 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -3.096 -0.661 -0.467 0.00 0.00 -0.304 N ATOM 14 H LIG 1 -3.039 0.322 -0.229 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -2.152 -2.252 -1.834 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -4.422 -1.274 -0.476 0.00 0.00 +0.108 C BRANCH 16 17 ATOM 17 C LIG 1 -5.464 -0.237 -0.077 0.00 0.00 -0.027 A ATOM 18 C LIG 1 -5.426 0.406 1.175 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -6.392 1.361 1.535 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -7.408 1.666 0.617 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -7.457 1.037 -0.627 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -6.492 0.093 -0.972 0.00 0.00 +0.005 A BRANCH 19 23 ATOM 23 C LIG 1 -6.325 2.030 2.896 0.00 0.00 +0.013 C ATOM 24 C LIG 1 -6.164 3.548 2.772 0.00 0.00 +0.012 C ATOM 25 C LIG 1 -7.545 1.678 3.752 0.00 0.00 +0.012 C ENDBRANCH 19 23 ENDBRANCH 16 17 BRANCH 16 26 ATOM 26 C LIG 1 -4.468 -2.538 0.416 0.00 0.00 +0.062 C BRANCH 26 27 ATOM 27 C LIG 1 -5.665 -3.418 0.133 0.00 0.00 -0.045 A ATOM 28 C LIG 1 -6.848 -3.284 0.871 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -7.952 -4.087 0.585 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.886 -5.029 -0.441 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.715 -5.167 -1.183 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.610 -4.364 -0.900 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 16 26 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 33 ATOM 33 C LIG 1 3.584 2.418 -0.742 0.00 0.00 +0.157 C BRANCH 33 34 ATOM 34 C LIG 1 4.881 1.732 -0.375 0.00 0.00 -0.028 A ATOM 35 C LIG 1 6.058 2.489 -0.275 0.00 0.00 +0.006 A ATOM 36 C LIG 1 7.267 1.886 0.084 0.00 0.00 +0.009 A ATOM 37 C LIG 1 7.332 0.513 0.361 0.00 0.00 -0.017 A ATOM 38 C LIG 1 6.153 -0.239 0.276 0.00 0.00 +0.009 A ATOM 39 C LIG 1 4.941 0.364 -0.077 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 8.611 -0.122 0.713 0.00 0.00 -0.004 A ATOM 41 C LIG 1 9.271 0.093 1.939 0.00 0.00 +0.067 A ATOM 42 C LIG 1 10.534 -0.465 2.188 0.00 0.00 +0.015 A ATOM 43 C LIG 1 11.139 -1.278 1.231 0.00 0.00 +0.001 A ATOM 44 C LIG 1 10.491 -1.526 0.024 0.00 0.00 +0.001 A ATOM 45 C LIG 1 9.244 -0.950 -0.233 0.00 0.00 +0.009 A BRANCH 41 46 ATOM 46 C LIG 1 8.685 0.910 3.018 0.00 0.00 +0.337 C ATOM 47 O LIG 1 9.237 1.815 3.612 0.00 0.00 -0.245 OA BRANCH 46 48 ATOM 48 O LIG 1 7.462 0.472 3.361 0.00 0.00 -0.477 OA ATOM 49 H LIG 1 7.188 1.069 4.088 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 41 46 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 11