REMARK Name = BDB040232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.449 1.006 0.187 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.746 1.734 0.228 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.000 2.831 0.690 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.769 0.917 -0.437 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.106 1.202 -0.642 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.887 0.253 -1.318 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.296 -0.959 -1.747 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.932 -1.236 -1.526 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.182 -0.269 -0.863 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.265 -0.273 -0.488 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.113 0.921 1.108 0.00 0.00 -0.039 A ATOM 12 C LIG 1 2.836 0.577 0.601 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.706 1.409 0.716 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.874 2.635 1.364 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.118 3.015 1.870 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.218 2.171 1.739 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.387 -0.074 0.933 0.00 0.00 +0.013 C ATOM 18 C LIG 1 6.365 -0.116 2.159 0.00 0.00 +0.087 C ATOM 19 C LIG 1 6.392 -1.652 2.079 0.00 0.00 +0.251 C ATOM 20 F LIG 1 6.293 -2.288 3.268 0.00 0.00 -0.206 F ATOM 21 F LIG 1 7.482 -2.164 1.465 0.00 0.00 -0.206 F ATOM 22 C LIG 1 5.095 -1.588 1.252 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 6.062 0.291 -0.415 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 9.197 0.071 -0.533 0.00 0.00 +0.151 C ATOM 25 N LIG 1 8.244 -0.836 -1.112 0.00 0.00 -0.320 N ATOM 26 C LIG 1 6.875 -0.768 -1.071 0.00 0.00 +0.134 A ATOM 27 N LIG 1 6.389 -1.783 -1.758 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 7.439 -2.533 -2.224 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 8.546 -1.955 -1.825 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -1.302 -2.523 -1.986 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -0.306 -2.313 -2.889 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.176 -3.381 -2.578 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -0.733 -3.213 -0.959 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -5.359 0.513 -1.547 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 -6.117 0.236 -0.331 0.00 0.00 -0.312 NA ATOM 36 H LIG 1 -5.963 -0.732 -0.055 0.00 0.00 +0.122 HD BRANCH 35 37 ATOM 37 C LIG 1 -7.548 0.477 -0.529 0.00 0.00 +0.087 C BRANCH 37 38 ATOM 38 C LIG 1 -8.395 0.249 0.753 0.00 0.00 -0.025 C ATOM 39 C LIG 1 -8.304 -1.211 1.232 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -7.936 1.184 1.886 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -9.867 0.563 0.422 0.00 0.00 +0.012 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9