REMARK Name = BDB041454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.231 1.487 -0.145 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -0.726 2.386 -1.125 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.297 2.334 -2.455 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.939 3.336 -3.260 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -1.819 4.113 -2.547 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.658 1.355 -2.820 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.171 0.446 -1.881 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -1.882 3.658 -0.909 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.718 0.529 -0.564 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -0.668 1.511 1.309 0.00 0.00 +0.121 C BRANCH 10 20 ATOM 11 C LIG 1 -4.077 1.296 2.995 0.00 0.00 +0.187 C ATOM 12 O LIG 1 -4.458 -0.071 3.228 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 -4.499 -0.873 2.126 0.00 0.00 +0.143 A ATOM 14 C LIG 1 -3.462 -1.059 1.219 0.00 0.00 +0.097 A ATOM 15 N LIG 1 -3.585 -1.896 0.147 0.00 0.00 -0.252 NA ATOM 16 C LIG 1 -4.751 -2.557 -0.033 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -5.813 -2.444 0.852 0.00 0.00 +0.026 A ATOM 18 C LIG 1 -4.858 -3.444 -1.236 0.00 0.00 +0.065 C ATOM 19 C LIG 1 -2.089 -0.457 1.420 0.00 0.00 +0.144 C ATOM 20 N LIG 1 -2.044 1.018 1.505 0.00 0.00 -0.289 NA ATOM 21 C LIG 1 -5.675 -1.601 1.950 0.00 0.00 +0.049 A ATOM 22 C LIG 1 -2.556 1.466 2.810 0.00 0.00 +0.129 C BRANCH 11 24 ATOM 23 C LIG 1 -6.391 2.110 2.302 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -4.915 2.035 1.931 0.00 0.00 +0.042 C ENDBRANCH 11 24 ENDBRANCH 10 20 ENDBRANCH 1 10 BRANCH 7 25 ATOM 25 C LIG 1 2.186 -0.611 -2.330 0.00 0.00 +0.060 C BRANCH 25 26 ATOM 26 C LIG 1 3.420 -0.673 -1.401 0.00 0.00 -0.034 A ATOM 27 C LIG 1 3.647 -1.621 -0.360 0.00 0.00 -0.017 A ATOM 28 C LIG 1 2.705 -2.735 -0.007 0.00 0.00 +0.046 C ATOM 29 C LIG 1 4.851 -1.492 0.381 0.00 0.00 +0.116 A ATOM 30 N LIG 1 5.331 -2.257 1.418 0.00 0.00 -0.129 NA ATOM 31 N LIG 1 6.495 -1.755 1.806 0.00 0.00 -0.065 NA ATOM 32 N LIG 1 6.749 -0.687 1.030 0.00 0.00 -0.244 N ATOM 33 C LIG 1 5.753 -0.471 0.116 0.00 0.00 +0.089 A ATOM 34 C LIG 1 5.551 0.483 -0.874 0.00 0.00 +0.030 A ATOM 35 C LIG 1 4.374 0.358 -1.615 0.00 0.00 +0.007 A BRANCH 32 36 ATOM 36 C LIG 1 7.964 0.071 1.228 0.00 0.00 +0.142 C ATOM 37 C LIG 1 7.787 1.179 2.251 0.00 0.00 +0.029 C ENDBRANCH 32 36 ENDBRANCH 25 26 BRANCH 25 38 ATOM 38 C LIG 1 1.500 -1.941 -2.679 0.00 0.00 +0.133 C BRANCH 38 39 ATOM 39 C LIG 1 0.654 -1.877 -3.923 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -0.465 -2.345 -4.055 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 1.278 -1.330 -4.983 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 0.619 -1.426 -5.704 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 25 38 ENDBRANCH 7 25 TORSDOF 9