REMARK Name = BDB052954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.311 -1.591 -0.628 0.00 0.00 +0.148 C ATOM 2 C LIG 1 2.565 -2.183 0.553 0.00 0.00 -0.019 A ATOM 3 C LIG 1 1.181 -2.405 0.458 0.00 0.00 +0.012 A ATOM 4 C LIG 1 0.458 -2.974 1.518 0.00 0.00 -0.022 A ATOM 5 C LIG 1 1.140 -3.326 2.689 0.00 0.00 +0.006 A ATOM 6 C LIG 1 2.513 -3.107 2.799 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.019 -3.257 1.379 0.00 0.00 +0.195 C ATOM 8 O LIG 1 -1.759 -2.145 0.863 0.00 0.00 -0.373 OA ATOM 9 C LIG 1 -1.889 -1.077 1.794 0.00 0.00 +0.185 C ATOM 10 C LIG 1 -1.307 0.250 1.269 0.00 0.00 +0.127 C ATOM 11 N LIG 1 -1.642 1.327 2.219 0.00 0.00 -0.304 N ATOM 12 H LIG 1 -2.598 1.370 2.556 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -1.025 2.540 2.405 0.00 0.00 +0.244 C ATOM 14 O LIG 1 -1.635 3.434 2.982 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 0.340 2.788 1.892 0.00 0.00 +0.039 A ATOM 16 C LIG 1 0.586 3.988 1.219 0.00 0.00 +0.037 A ATOM 17 C LIG 1 1.853 4.247 0.702 0.00 0.00 +0.052 A ATOM 18 C LIG 1 2.882 3.313 0.880 0.00 0.00 +0.028 A ATOM 19 C LIG 1 2.648 2.108 1.559 0.00 0.00 -0.045 A ATOM 20 C LIG 1 3.732 1.067 1.714 0.00 0.00 +0.035 C ATOM 21 C LIG 1 4.353 0.591 0.393 0.00 0.00 +0.007 C ATOM 22 C LIG 1 1.378 1.874 2.100 0.00 0.00 +0.016 A ATOM 23 C LIG 1 3.221 -2.543 1.737 0.00 0.00 +0.006 A ATOM 24 C LIG 1 3.369 -0.051 -0.605 0.00 0.00 +0.037 C ENDROOT BRANCH 17 25 ATOM 25 N LIG 1 2.094 5.496 0.034 0.00 0.00 -0.211 N ATOM 26 C LIG 1 2.849 5.476 -1.232 0.00 0.00 +0.157 C BRANCH 25 27 ATOM 27 S LIG 1 2.259 6.886 1.004 0.00 0.00 +0.042 S ATOM 28 O LIG 1 1.295 6.846 2.083 0.00 0.00 -0.155 OA ATOM 29 O LIG 1 2.337 8.034 0.123 0.00 0.00 -0.155 OA ATOM 30 C LIG 1 3.877 6.662 1.717 0.00 0.00 +0.218 C ENDBRANCH 25 27 ENDBRANCH 17 25 BRANCH 1 31 ATOM 31 O LIG 1 4.652 -2.098 -0.712 0.00 0.00 -0.370 OA BRANCH 31 32 ATOM 32 C LIG 1 4.747 -3.372 -1.353 0.00 0.00 +0.188 C BRANCH 32 33 ATOM 33 C LIG 1 4.899 -3.218 -2.868 0.00 0.00 +0.187 C BRANCH 33 35 ATOM 34 C LIG 1 6.195 -5.112 -3.485 0.00 0.00 +0.194 C ATOM 35 O LIG 1 4.925 -4.477 -3.539 0.00 0.00 -0.381 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 BRANCH 10 36 ATOM 36 C LIG 1 -1.616 0.660 -0.206 0.00 0.00 +0.138 C BRANCH 36 37 ATOM 37 O LIG 1 -0.533 0.199 -1.040 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 -0.695 0.532 -1.940 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 -2.925 0.197 -0.868 0.00 0.00 +0.046 C BRANCH 39 40 ATOM 40 C LIG 1 -4.244 0.533 -0.144 0.00 0.00 +0.080 C BRANCH 40 41 ATOM 41 C LIG 1 -5.261 -0.583 -0.471 0.00 0.00 +0.216 C ATOM 42 N LIG 1 -4.928 -1.823 0.035 0.00 0.00 -0.315 N ATOM 43 H LIG 1 -3.994 -1.978 0.395 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 -6.282 -0.391 -1.124 0.00 0.00 -0.276 OA BRANCH 42 45 ATOM 45 C LIG 1 -5.742 -3.000 -0.206 0.00 0.00 +0.107 C BRANCH 45 46 ATOM 46 C LIG 1 -5.252 -3.867 -1.379 0.00 0.00 -0.000 C ATOM 47 C LIG 1 -5.318 -3.139 -2.720 0.00 0.00 +0.009 C ATOM 48 C LIG 1 -3.842 -4.409 -1.135 0.00 0.00 +0.009 C ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 40 41 BRANCH 40 49 ATOM 49 C LIG 1 -4.848 1.928 -0.500 0.00 0.00 -0.005 C ATOM 50 C LIG 1 -3.837 3.075 -0.542 0.00 0.00 +0.008 C ATOM 51 C LIG 1 -5.951 2.305 0.505 0.00 0.00 +0.008 C ENDBRANCH 40 49 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 10 36 TORSDOF 14