REMARK Name = BDB010012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.544 2.003 -1.819 0.00 0.00 +0.148 A ATOM 2 N LIG 1 -0.648 1.377 -0.588 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -1.414 0.239 -0.753 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -1.788 0.282 -2.086 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -2.530 -0.652 -2.693 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.848 -1.665 -1.876 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.526 -1.792 -0.566 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.820 -0.825 0.050 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.290 1.383 -2.713 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -0.283 6.782 -3.223 0.00 0.00 +0.044 C ATOM 11 C LIG 1 0.404 5.510 -2.825 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -0.349 4.364 -2.527 0.00 0.00 +0.018 A ATOM 13 C LIG 1 0.275 3.179 -2.117 0.00 0.00 +0.059 A ATOM 14 C LIG 1 1.676 3.143 -2.052 0.00 0.00 +0.131 A ATOM 15 C LIG 1 2.434 4.282 -2.322 0.00 0.00 +0.046 A ATOM 16 C LIG 1 1.799 5.463 -2.704 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 2.349 2.016 -1.652 0.00 0.00 -0.491 OA BRANCH 17 18 ATOM 18 C LIG 1 2.564 1.133 -2.764 0.00 0.00 +0.230 C BRANCH 18 19 ATOM 19 C LIG 1 3.272 -0.121 -2.254 0.00 0.00 +0.056 C BRANCH 19 20 ATOM 20 C LIG 1 2.428 -0.869 -1.217 0.00 0.00 +0.088 C BRANCH 20 21 ATOM 21 N LIG 1 2.973 -2.185 -0.861 0.00 0.00 -0.300 NA ATOM 22 C LIG 1 2.032 -2.904 0.025 0.00 0.00 +0.100 C ATOM 23 C LIG 1 2.562 -4.287 0.463 0.00 0.00 +0.099 C ATOM 24 N LIG 1 3.907 -4.277 1.069 0.00 0.00 -0.303 NA ATOM 25 C LIG 1 3.886 -3.751 2.431 0.00 0.00 +0.105 C ATOM 26 C LIG 1 4.815 -3.509 0.198 0.00 0.00 +0.099 C ATOM 27 C LIG 1 4.294 -2.113 -0.218 0.00 0.00 +0.100 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 1 13 BRANCH 6 28 ATOM 28 C LIG 1 -3.645 -2.785 -2.496 0.00 0.00 +0.375 C ATOM 29 O LIG 1 -4.090 -2.824 -3.633 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 -3.846 -3.841 -1.662 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 -4.358 -4.475 -2.207 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 6 28 BRANCH 8 32 ATOM 32 N LIG 1 -1.504 -0.910 1.400 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -1.632 -0.007 1.844 0.00 0.00 +0.148 HD BRANCH 32 34 ATOM 34 C LIG 1 -2.050 -1.985 2.238 0.00 0.00 +0.072 C ATOM 35 C LIG 1 -1.478 -3.348 1.862 0.00 0.00 +0.028 C BRANCH 34 36 ATOM 36 C LIG 1 -3.550 -1.885 2.351 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -4.508 -2.882 1.742 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -4.327 -2.833 3.232 0.00 0.00 +0.005 C ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 8 32 BRANCH 2 39 ATOM 39 C LIG 1 -0.026 1.826 0.650 0.00 0.00 +0.159 C BRANCH 39 40 ATOM 40 C LIG 1 -0.996 2.497 1.602 0.00 0.00 -0.028 A ATOM 41 C LIG 1 -0.802 2.351 2.987 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -1.658 2.974 3.898 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -2.707 3.765 3.436 0.00 0.00 +0.041 A ATOM 44 CL LIG 1 -3.764 4.523 4.558 0.00 0.00 -0.084 Cl ATOM 45 C LIG 1 -2.898 3.945 2.071 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -2.044 3.320 1.159 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 13