REMARK Name = BDB011209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.735 -0.754 0.578 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.904 -0.072 -0.315 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.357 -0.562 -0.133 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.709 -0.305 -0.697 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.474 -1.364 0.031 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.678 -2.066 0.973 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.993 -2.942 1.761 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.350 -1.544 0.809 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.952 -1.676 1.280 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.894 -1.471 -0.032 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.626 -1.371 -1.237 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.998 -1.333 -2.602 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.035 -1.373 -1.191 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.719 -1.523 0.013 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.998 -1.679 1.187 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.834 -1.873 2.679 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.604 -1.659 1.168 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.203 1.107 -0.416 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.446 1.990 -1.482 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.886 3.295 -1.243 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.086 3.732 0.064 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.626 5.338 0.355 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.848 2.876 1.135 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.406 1.572 0.897 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 4.127 -1.265 0.033 0.00 0.00 +0.129 A ATOM 26 C LIG 1 3.171 -0.533 0.752 0.00 0.00 +0.040 A ATOM 27 C LIG 1 3.609 0.387 1.714 0.00 0.00 +0.019 A ATOM 28 C LIG 1 4.978 0.607 1.934 0.00 0.00 -0.021 A ATOM 29 C LIG 1 5.914 -0.098 1.166 0.00 0.00 +0.009 A ATOM 30 C LIG 1 5.491 -1.031 0.219 0.00 0.00 +0.046 A BRANCH 25 32 ATOM 31 C LIG 1 3.858 -3.497 -0.443 0.00 0.00 +0.277 C ATOM 32 O LIG 1 3.734 -2.161 -0.930 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 5.431 1.632 2.938 0.00 0.00 +0.191 C BRANCH 33 34 ATOM 34 O LIG 1 5.591 2.901 2.320 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 5.351 2.811 1.382 0.00 0.00 +0.210 HD ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 1.244 0.990 -1.261 0.00 0.00 +0.081 C ATOM 37 C LIG 1 1.540 2.318 -0.568 0.00 0.00 +0.030 C ATOM 38 C LIG 1 2.330 0.615 -2.267 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7