REMARK Name = BDB042112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.512 -0.631 -0.687 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.711 -0.978 -1.766 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.051 -1.188 -2.914 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.335 -1.052 -1.266 0.00 0.00 +0.044 A ATOM 5 C LIG 1 3.341 -0.679 0.077 0.00 0.00 -0.018 A ATOM 6 C LIG 1 2.162 -0.659 0.801 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.964 -1.012 0.148 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.002 -1.393 -1.211 0.00 0.00 +0.129 A ATOM 9 F LIG 1 -0.133 -1.747 -1.832 0.00 0.00 -0.205 F ATOM 10 C LIG 1 2.187 -1.414 -1.939 0.00 0.00 +0.052 A ATOM 11 C LIG 1 4.727 -0.328 0.504 0.00 0.00 +0.144 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 10.365 1.774 0.137 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 9.378 1.147 -0.235 0.00 0.00 +0.219 C ATOM 14 N LIG 1 8.342 1.773 -0.880 0.00 0.00 -0.255 N ATOM 15 H LIG 1 8.430 2.780 -0.938 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.052 1.303 -0.972 0.00 0.00 +0.240 C ATOM 17 O LIG 1 6.117 2.086 -1.123 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.901 -0.224 -0.859 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.800 -0.728 0.266 0.00 0.00 +0.041 C ATOM 20 C LIG 1 9.242 -0.344 -0.029 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 -0.352 -1.026 0.901 0.00 0.00 +0.122 C BRANCH 21 22 ATOM 22 N LIG 1 -0.569 0.201 1.696 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -0.938 1.347 0.831 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -2.458 1.595 0.625 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.254 0.355 0.731 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -3.066 -0.208 2.091 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -1.644 -0.007 2.684 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.689 0.568 0.398 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 C LIG 1 -5.557 -0.667 0.624 0.00 0.00 -0.008 A ATOM 30 C LIG 1 -5.230 -1.909 0.084 0.00 0.00 +0.116 A ATOM 31 N LIG 1 -5.964 -3.035 0.254 0.00 0.00 -0.263 NA ATOM 32 C LIG 1 -7.093 -2.918 0.983 0.00 0.00 +0.111 A ATOM 33 C LIG 1 -7.518 -1.732 1.557 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -6.739 -0.593 1.373 0.00 0.00 +0.008 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -4.912 1.093 -1.027 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -5.874 2.091 -1.262 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -6.106 2.568 -2.553 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.386 2.053 -3.629 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.435 1.058 -3.416 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.202 0.578 -2.127 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 6