REMARK Name = BDB039944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.077 0.753 -1.393 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.465 0.516 -0.125 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.025 0.026 0.876 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.849 1.004 -0.152 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.795 0.979 0.856 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.063 1.516 0.585 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.333 2.052 -0.697 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.357 2.069 -1.714 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -2.109 1.532 -1.411 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.890 1.405 -2.266 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.606 -0.620 -1.408 0.00 0.00 -0.036 A ATOM 12 C LIG 1 2.291 -0.271 -1.010 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.389 0.424 -1.832 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.827 0.784 -3.111 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.119 0.477 -3.537 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.992 -0.208 -2.695 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.615 -1.432 -0.392 0.00 0.00 +0.045 C ATOM 18 C LIG 1 5.633 -2.424 -1.065 0.00 0.00 +0.090 C ATOM 19 C LIG 1 4.594 -3.549 -0.885 0.00 0.00 +0.251 C ATOM 20 F LIG 1 5.092 -4.753 -0.527 0.00 0.00 -0.206 F ATOM 21 F LIG 1 3.796 -3.768 -1.956 0.00 0.00 -0.206 F ATOM 22 C LIG 1 3.961 -2.718 0.249 0.00 0.00 +0.090 C BRANCH 17 23 ATOM 23 C LIG 1 5.235 -0.389 0.564 0.00 0.00 +0.244 C ATOM 24 F LIG 1 5.832 0.560 -0.225 0.00 0.00 -0.236 F BRANCH 23 27 ATOM 25 C LIG 1 7.348 1.373 1.965 0.00 0.00 +0.151 C ATOM 26 N LIG 1 7.153 -0.036 2.176 0.00 0.00 -0.318 N ATOM 27 C LIG 1 6.229 -0.857 1.575 0.00 0.00 +0.168 A ATOM 28 N LIG 1 6.382 -2.071 2.067 0.00 0.00 -0.132 NA ATOM 29 N LIG 1 7.412 -2.049 2.974 0.00 0.00 -0.138 NA ATOM 30 C LIG 1 7.866 -0.820 3.029 0.00 0.00 +0.224 A ENDBRANCH 23 27 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 -3.645 2.635 -3.078 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -3.531 1.698 -4.059 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -2.778 3.630 -3.415 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -4.892 3.163 -3.201 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 -5.138 1.493 1.653 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 N LIG 1 -5.641 0.136 1.879 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 -6.631 -0.256 0.837 0.00 0.00 +0.120 C ATOM 38 C LIG 1 -7.478 -0.893 1.981 0.00 0.00 +0.089 C ATOM 39 C LIG 1 -8.979 -0.719 1.861 0.00 0.00 +0.044 C ATOM 40 C LIG 1 -6.746 0.151 2.877 0.00 0.00 +0.120 C BRANCH 38 41 ATOM 41 O LIG 1 -7.184 -2.283 2.275 0.00 0.00 -0.386 OA ATOM 42 H LIG 1 -6.209 -2.303 2.324 0.00 0.00 +0.210 HD ENDBRANCH 38 41 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 8