REMARK Name = BDB020130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.249 1.333 -0.082 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.171 2.376 0.034 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.477 2.204 -0.432 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -2.852 0.986 -1.023 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.931 -0.066 -1.156 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.622 0.129 -0.692 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.443 3.272 -0.298 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -3.951 3.937 0.858 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -4.840 4.890 0.505 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -4.881 4.832 -0.837 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -5.732 5.747 -1.559 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -4.074 3.871 -1.366 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -3.591 3.644 2.289 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -3.652 2.310 2.562 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -4.404 4.254 3.193 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -2.321 4.037 2.583 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.715 0.436 1.003 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.183 -0.412 1.132 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.137 1.533 0.409 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.678 2.623 0.282 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.125 0.387 1.333 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 3.700 -3.155 -2.277 0.00 0.00 +0.047 C ATOM 23 C LIG 1 4.228 -1.981 -1.510 0.00 0.00 -0.015 A ATOM 24 C LIG 1 5.463 -1.417 -1.830 0.00 0.00 +0.126 A ATOM 25 F LIG 1 6.206 -1.944 -2.814 0.00 0.00 -0.205 F ATOM 26 C LIG 1 5.948 -0.309 -1.145 0.00 0.00 +0.039 A ATOM 27 C LIG 1 5.187 0.262 -0.124 0.00 0.00 +0.008 A ATOM 28 C LIG 1 3.929 -0.267 0.216 0.00 0.00 -0.027 A ATOM 29 C LIG 1 3.462 -1.391 -0.494 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.266 -0.270 2.687 0.00 0.00 +0.014 C ATOM 31 C LIG 1 3.002 -1.739 2.936 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.397 -1.194 3.079 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -2.338 -1.371 -1.810 0.00 0.00 +0.158 C BRANCH 33 34 ATOM 34 N LIG 1 -2.102 -2.514 -0.919 0.00 0.00 -0.326 N ATOM 35 C LIG 1 -0.943 -3.303 -0.990 0.00 0.00 +0.126 A ATOM 36 N LIG 1 0.040 -3.165 -1.826 0.00 0.00 -0.283 NA ATOM 37 H LIG 1 -0.118 -2.404 -2.482 0.00 0.00 +0.188 HD ATOM 38 C LIG 1 -0.759 -4.432 -0.013 0.00 0.00 +0.048 A ATOM 39 C LIG 1 -1.712 -4.639 0.908 0.00 0.00 +0.043 A ATOM 40 C LIG 1 -2.882 -3.801 0.964 0.00 0.00 +0.140 A ATOM 41 F LIG 1 -3.807 -4.041 1.913 0.00 0.00 -0.204 F ATOM 42 C LIG 1 -3.036 -2.803 0.085 0.00 0.00 +0.126 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8