REMARK Name = BDB064114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.086 2.587 -0.820 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -2.435 1.599 -0.486 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -1.043 1.568 -0.518 0.00 0.00 -0.288 N ATOM 4 C LIG 1 -0.375 2.764 -1.046 0.00 0.00 +0.184 C ATOM 5 C LIG 1 1.042 2.475 -1.400 0.00 0.00 +0.151 A ATOM 6 N LIG 1 1.927 3.289 -1.934 0.00 0.00 -0.132 NA ATOM 7 N LIG 1 3.116 2.602 -2.045 0.00 0.00 -0.126 NA ATOM 8 C LIG 1 2.934 1.374 -1.601 0.00 0.00 +0.200 A ATOM 9 N LIG 1 1.648 1.270 -1.153 0.00 0.00 -0.306 N ATOM 10 C LIG 1 0.989 0.176 -0.475 0.00 0.00 +0.144 C ATOM 11 C LIG 1 -0.214 0.687 0.315 0.00 0.00 +0.130 C ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -3.196 0.417 -0.036 0.00 0.00 +0.072 A ATOM 13 C LIG 1 -2.950 -0.852 -0.553 0.00 0.00 +0.135 A ATOM 14 F LIG 1 -1.966 -1.057 -1.442 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -3.716 -1.940 -0.146 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -4.757 -1.754 0.767 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -5.051 -0.475 1.265 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -4.254 0.608 0.864 0.00 0.00 +0.020 A BRANCH 17 19 ATOM 19 C LIG 1 -6.189 -0.262 2.240 0.00 0.00 +0.093 C BRANCH 19 20 ATOM 20 C LIG 1 -7.507 -0.867 1.774 0.00 0.00 +0.074 A ATOM 21 C LIG 1 -8.321 -0.177 0.740 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -9.508 -0.795 0.350 0.00 0.00 +0.050 A ATOM 23 C LIG 1 -10.332 -0.214 -0.622 0.00 0.00 +0.014 A ATOM 24 C LIG 1 -9.963 0.995 -1.208 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -8.777 1.619 -0.824 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -9.891 -2.073 0.972 0.00 0.00 +0.272 A ATOM 27 O LIG 1 -10.927 -2.651 0.663 0.00 0.00 -0.266 OA ATOM 28 N LIG 1 -9.024 -2.571 1.913 0.00 0.00 -0.242 N ATOM 29 H LIG 1 -9.276 -3.450 2.355 0.00 0.00 +0.192 HD ATOM 30 C LIG 1 -7.956 1.038 0.148 0.00 0.00 +0.010 A ATOM 31 N LIG 1 -7.858 -1.999 2.313 0.00 0.00 -0.175 NA ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 2 12 BRANCH 8 32 ATOM 32 C LIG 1 3.944 0.361 -1.587 0.00 0.00 +0.172 A ATOM 33 O LIG 1 5.276 0.666 -1.458 0.00 0.00 -0.455 OA ATOM 34 C LIG 1 5.985 -0.496 -1.481 0.00 0.00 +0.120 A ATOM 35 C LIG 1 5.129 -1.564 -1.634 0.00 0.00 +0.047 A ATOM 36 C LIG 1 3.826 -1.016 -1.709 0.00 0.00 +0.053 A BRANCH 34 37 ATOM 37 C LIG 1 7.466 -0.379 -1.349 0.00 0.00 +0.158 C BRANCH 37 38 ATOM 38 N LIG 1 7.965 -0.946 -0.081 0.00 0.00 -0.295 NA ATOM 39 C LIG 1 9.432 -1.062 -0.088 0.00 0.00 +0.085 C ATOM 40 C LIG 1 10.145 0.057 0.668 0.00 0.00 +0.015 C ATOM 41 C LIG 1 9.717 0.098 2.134 0.00 0.00 +0.002 C ATOM 42 C LIG 1 8.289 -0.408 2.333 0.00 0.00 +0.015 C ATOM 43 C LIG 1 7.446 -0.194 1.077 0.00 0.00 +0.085 C ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 8 32 TORSDOF 6