REMARK Name = BDB039946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.714 0.701 0.869 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.114 -0.267 -0.059 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.484 -1.125 -0.648 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.559 -0.097 -0.262 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.406 -0.817 -1.085 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.762 -0.458 -1.120 0.00 0.00 -0.029 A ATOM 7 C LIG 1 5.209 0.618 -0.310 0.00 0.00 +0.018 A ATOM 8 C LIG 1 4.333 1.341 0.524 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.996 0.957 0.529 0.00 0.00 -0.006 A ATOM 10 C LIG 1 1.841 1.520 1.294 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.031 0.319 1.373 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -1.694 0.136 0.928 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -0.605 0.917 1.355 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.864 1.929 2.283 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.155 2.147 2.755 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.215 1.359 2.304 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.248 -0.643 0.807 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -3.961 -2.172 0.833 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -4.322 -2.298 -0.565 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -4.274 -0.862 -0.729 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.620 -0.247 1.384 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -5.863 1.048 1.008 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 -8.001 0.436 -0.563 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -7.825 -0.771 0.200 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -6.805 -1.098 1.058 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -7.089 -2.264 1.609 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 -8.274 -2.715 1.085 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -8.706 -1.809 0.243 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 4.816 2.479 1.382 0.00 0.00 +0.418 C ATOM 30 F LIG 1 6.131 2.778 1.210 0.00 0.00 -0.166 F ATOM 31 F LIG 1 4.130 3.630 1.144 0.00 0.00 -0.166 F ATOM 32 F LIG 1 4.655 2.222 2.708 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.720 -1.233 -2.013 0.00 0.00 +0.084 C BRANCH 33 34 ATOM 34 C LIG 1 6.374 -0.309 -3.010 0.00 0.00 +0.010 C ATOM 35 C LIG 1 7.565 -0.757 -3.828 0.00 0.00 +0.006 C ATOM 36 C LIG 1 7.726 0.345 -2.817 0.00 0.00 +0.006 C ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 N LIG 1 6.676 -1.991 -1.214 0.00 0.00 -0.323 NA ATOM 38 H LIG 1 7.200 -1.357 -0.618 0.00 0.00 +0.119 HD ATOM 39 H LIG 1 6.161 -2.609 -0.587 0.00 0.00 +0.119 HD ENDBRANCH 33 37 ENDBRANCH 6 33 TORSDOF 8