REMARK Name = BDB029318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.909 1.319 -0.130 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.466 1.031 1.185 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.128 0.691 1.462 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -1.247 0.652 0.385 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.210 0.324 0.355 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.564 0.451 -1.052 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.546 0.816 -1.822 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.669 1.012 -3.017 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.683 0.942 -0.902 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.993 1.280 -1.190 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.888 0.230 -1.524 0.00 0.00 +0.037 A ATOM 12 C LIG 1 2.913 -0.163 -0.638 0.00 0.00 +0.027 A ATOM 13 C LIG 1 4.259 -0.407 -1.028 0.00 0.00 -0.039 A ATOM 14 C LIG 1 4.524 -0.207 -2.394 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.533 0.184 -3.297 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.226 0.395 -2.865 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.384 -0.883 0.074 0.00 0.00 +0.005 C ATOM 18 C LIG 1 5.492 0.012 1.366 0.00 0.00 +0.030 C ATOM 19 C LIG 1 5.458 -1.251 2.251 0.00 0.00 +0.093 C ATOM 20 C LIG 1 4.908 -2.038 1.038 0.00 0.00 +0.030 C BRANCH 19 21 ATOM 21 C LIG 1 6.745 -1.694 2.752 0.00 0.00 +0.066 C ATOM 22 N LIG 1 7.789 -2.054 3.108 0.00 0.00 -0.196 NA ENDBRANCH 19 21 BRANCH 17 23 ATOM 23 C LIG 1 6.748 -1.268 -0.565 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 7.643 -0.110 -0.856 0.00 0.00 +0.134 A ATOM 25 N LIG 1 9.010 -0.122 -0.722 0.00 0.00 -0.320 N ATOM 26 C LIG 1 9.845 -1.214 -0.300 0.00 0.00 +0.151 C ATOM 27 C LIG 1 9.438 1.123 -1.065 0.00 0.00 +0.224 A ATOM 28 N LIG 1 8.407 1.863 -1.396 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 7.280 1.089 -1.265 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 -1.665 0.364 2.855 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -0.584 1.106 3.225 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.605 0.565 3.816 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -1.272 -0.935 2.972 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 -5.358 1.691 -0.384 0.00 0.00 +0.119 C BRANCH 34 41 ATOM 35 C LIG 1 -10.009 1.299 1.119 0.00 0.00 +0.039 C ATOM 36 C LIG 1 -8.607 0.707 1.258 0.00 0.00 +0.129 C ATOM 37 O LIG 1 -8.746 -0.711 1.347 0.00 0.00 -0.376 OA ATOM 38 C LIG 1 -8.531 -1.450 0.158 0.00 0.00 +0.161 C ATOM 39 C LIG 1 -7.046 -1.713 -0.031 0.00 0.00 +0.043 C ATOM 40 C LIG 1 -6.274 -0.539 -0.632 0.00 0.00 +0.087 C ATOM 41 N LIG 1 -6.314 0.704 0.162 0.00 0.00 -0.296 NA ATOM 42 C LIG 1 -7.677 1.276 0.159 0.00 0.00 +0.116 C ENDBRANCH 34 41 ENDBRANCH 1 34 TORSDOF 8