REMARK Name = BDB001229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.665 -2.958 -0.153 0.00 0.00 +0.263 C ATOM 2 N LIG 1 -0.028 -3.152 1.027 0.00 0.00 -0.306 N ATOM 3 H LIG 1 0.318 -2.680 1.850 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.183 -3.200 -1.256 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 2.864 -3.778 2.058 0.00 0.00 +0.054 C ATOM 6 C LIG 1 2.937 -2.746 0.986 0.00 0.00 +0.019 A ATOM 7 C LIG 1 2.012 -2.391 0.013 0.00 0.00 +0.136 A ATOM 8 N LIG 1 2.470 -1.417 -0.873 0.00 0.00 -0.234 NA ATOM 9 C LIG 1 3.688 -1.015 -0.569 0.00 0.00 +0.109 A ATOM 10 S LIG 1 4.356 -1.799 0.808 0.00 0.00 -0.072 S BRANCH 9 11 ATOM 11 C LIG 1 4.426 0.011 -1.336 0.00 0.00 +0.007 A ATOM 12 C LIG 1 5.685 0.508 -0.961 0.00 0.00 +0.011 A ATOM 13 C LIG 1 6.335 1.484 -1.729 0.00 0.00 +0.013 A ATOM 14 C LIG 1 5.741 1.996 -2.890 0.00 0.00 +0.055 A ATOM 15 C LIG 1 4.490 1.501 -3.276 0.00 0.00 +0.013 A ATOM 16 C LIG 1 3.844 0.527 -2.507 0.00 0.00 +0.011 A BRANCH 14 17 ATOM 17 C LIG 1 6.450 3.031 -3.729 0.00 0.00 +0.417 C ATOM 18 F LIG 1 7.317 3.799 -3.011 0.00 0.00 -0.166 F ATOM 19 F LIG 1 5.597 3.903 -4.335 0.00 0.00 -0.166 F ATOM 20 F LIG 1 7.187 2.472 -4.728 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 1 7 BRANCH 2 21 ATOM 21 C LIG 1 -1.429 -3.506 1.020 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 C LIG 1 -2.287 -2.281 1.203 0.00 0.00 -0.030 A ATOM 23 C LIG 1 -2.778 -1.929 2.464 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -3.551 -0.775 2.619 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -3.839 0.054 1.530 0.00 0.00 +0.122 A ATOM 26 C LIG 1 -3.352 -0.296 0.275 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -2.577 -1.451 0.113 0.00 0.00 +0.009 A BRANCH 25 28 ATOM 28 O LIG 1 -4.600 1.139 1.848 0.00 0.00 -0.475 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.845 2.207 0.926 0.00 0.00 +0.200 C ATOM 30 C LIG 1 -3.545 2.963 0.608 0.00 0.00 +0.067 C ATOM 31 C LIG 1 -5.764 3.166 1.708 0.00 0.00 +0.067 C BRANCH 29 32 ATOM 32 C LIG 1 -5.648 1.823 -0.333 0.00 0.00 +0.348 C ATOM 33 O LIG 1 -6.343 0.831 -0.492 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 -5.574 2.739 -1.323 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 -6.146 2.365 -2.027 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 9