REMARK Name = BDB012010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.630 -0.192 1.593 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.148 0.173 0.170 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.707 1.043 -0.509 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.036 -0.439 -0.270 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.073 -1.863 -0.587 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.013 -2.757 -0.276 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.048 -4.098 -0.709 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.122 -4.581 -1.446 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.181 -3.735 -1.734 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.039 -2.400 0.602 0.00 0.00 -0.267 N ATOM 11 C LIG 1 -2.398 -2.525 0.342 0.00 0.00 +0.224 C ATOM 12 O LIG 1 -3.240 -2.262 1.210 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 2.156 -2.402 -1.306 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.610 -1.694 1.811 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 -2.155 1.652 2.239 0.00 0.00 +0.230 C ATOM 16 N LIG 1 -1.972 0.351 1.821 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -2.763 -0.153 1.429 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -1.222 2.382 2.572 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -3.630 2.119 2.214 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -3.937 2.627 0.805 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 -5.149 3.698 3.319 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -3.821 3.117 3.285 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 -3.109 3.843 3.178 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 1.944 0.487 -0.973 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 3.375 0.541 -0.443 0.00 0.00 +0.020 A ATOM 26 C LIG 1 4.506 0.518 -1.327 0.00 0.00 -0.010 A ATOM 27 C LIG 1 5.813 0.550 -0.766 0.00 0.00 -0.016 A ATOM 28 C LIG 1 6.950 0.502 -1.590 0.00 0.00 +0.023 A ATOM 29 C LIG 1 6.822 0.435 -2.973 0.00 0.00 +0.018 A ATOM 30 C LIG 1 5.564 0.420 -3.554 0.00 0.00 +0.016 A ATOM 31 BR LIG 1 8.364 0.370 -4.062 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 5.981 0.632 0.620 0.00 0.00 +0.012 A ATOM 33 C LIG 1 4.883 0.715 1.468 0.00 0.00 +0.046 A ATOM 34 C LIG 1 4.426 0.464 -2.742 0.00 0.00 +0.010 A ATOM 35 C LIG 1 3.594 0.707 0.942 0.00 0.00 +0.125 A BRANCH 35 36 ATOM 36 O LIG 1 2.503 0.812 1.767 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 2.577 1.915 2.675 0.00 0.00 +0.277 C ENDBRANCH 35 36 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 38 ATOM 38 C LIG 1 -2.867 -2.845 -1.075 0.00 0.00 +0.133 C BRANCH 38 39 ATOM 39 C LIG 1 -3.632 -1.681 -1.654 0.00 0.00 -0.020 A ATOM 40 C LIG 1 -5.001 -1.542 -1.438 0.00 0.00 +0.116 A ATOM 41 N LIG 1 -5.736 -0.499 -1.886 0.00 0.00 -0.243 NA ATOM 42 C LIG 1 -5.068 0.455 -2.565 0.00 0.00 +0.129 A ATOM 43 CL LIG 1 -6.035 1.768 -3.093 0.00 0.00 -0.062 Cl ATOM 44 C LIG 1 -3.710 0.424 -2.826 0.00 0.00 +0.040 A ATOM 45 C LIG 1 -2.981 -0.666 -2.359 0.00 0.00 +0.008 A ENDBRANCH 38 39 ENDBRANCH 11 38 TORSDOF 8