REMARK Name = BDB038344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.183 -1.032 -1.780 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.852 -0.841 -1.700 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.324 -0.299 -0.578 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.117 0.065 0.499 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -3.492 -0.162 0.437 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -4.023 -0.730 -0.717 0.00 0.00 +0.053 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.073 -0.131 -0.567 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.868 0.324 0.475 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.578 0.673 1.604 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.252 0.311 -0.022 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.410 0.682 0.634 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.625 0.576 -0.061 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.625 0.108 -1.397 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.434 -0.270 -2.051 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.248 -0.157 -1.333 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.846 -0.477 -1.746 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.437 -0.774 -3.470 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.680 -0.844 -4.021 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.909 -2.024 -3.575 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.702 0.014 -4.300 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.924 0.985 0.610 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.158 0.262 1.870 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 6.547 -1.151 1.652 0.00 0.00 +0.121 C ATOM 24 C LIG 1 8.059 -1.251 1.854 0.00 0.00 +0.181 C ATOM 25 F LIG 1 8.313 -1.981 2.975 0.00 0.00 -0.244 F ATOM 26 C LIG 1 8.524 0.169 2.088 0.00 0.00 +0.053 C ATOM 27 C LIG 1 7.277 0.843 2.629 0.00 0.00 +0.087 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 28 ATOM 28 C LIG 1 -4.361 0.190 1.562 0.00 0.00 +0.079 A ATOM 29 N LIG 1 -4.233 -0.349 2.826 0.00 0.00 -0.266 N ATOM 30 C LIG 1 -3.287 -1.349 3.270 0.00 0.00 +0.173 C ATOM 31 N LIG 1 -5.132 0.126 3.712 0.00 0.00 -0.179 NA ATOM 32 C LIG 1 -5.859 0.982 2.994 0.00 0.00 +0.146 A ATOM 33 C LIG 1 -5.438 1.062 1.655 0.00 0.00 +0.064 A BRANCH 33 34 ATOM 34 C LIG 1 -6.019 1.939 0.498 0.00 0.00 +0.167 A ATOM 35 N LIG 1 -7.064 2.827 0.543 0.00 0.00 -0.316 N ATOM 36 C LIG 1 -7.879 3.197 1.666 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -7.199 3.327 -0.717 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -6.298 2.789 -1.502 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -5.554 1.926 -0.737 0.00 0.00 -0.129 NA ENDBRANCH 33 34 ENDBRANCH 5 28 BRANCH 1 40 ATOM 40 N LIG 1 -3.764 -1.590 -2.935 0.00 0.00 -0.329 N ATOM 41 H LIG 1 -4.544 -0.988 -3.199 0.00 0.00 +0.147 HD BRANCH 40 43 ATOM 42 C LIG 1 -2.118 -3.130 -3.921 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -2.864 -1.812 -4.063 0.00 0.00 +0.099 C ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 8