REMARK Name = BDB039955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.690 -0.207 1.442 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.079 -0.230 0.097 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.451 -0.463 -0.920 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.511 0.093 0.059 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.352 0.159 -1.040 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.705 0.462 -0.825 0.00 0.00 -0.032 A ATOM 7 C LIG 1 5.155 0.688 0.500 0.00 0.00 +0.017 A ATOM 8 C LIG 1 4.285 0.615 1.610 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.951 0.309 1.358 0.00 0.00 -0.006 A ATOM 10 C LIG 1 1.811 0.132 2.309 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -2.921 -1.328 1.589 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -1.649 -0.924 1.116 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -0.591 -0.544 1.958 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.834 -0.538 3.334 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.083 -0.895 3.842 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.106 -1.286 2.981 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.106 -1.801 0.570 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -4.851 -3.106 0.980 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -4.218 -3.861 -0.077 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -3.667 -2.656 -0.653 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -4.982 -0.582 0.239 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -4.158 0.392 -0.260 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 -5.217 0.399 -2.730 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -6.203 -0.343 -1.988 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -6.126 -0.800 -0.694 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -7.244 -1.448 -0.418 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 -8.036 -1.447 -1.539 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -7.413 -0.753 -2.464 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 4.772 0.853 3.014 0.00 0.00 +0.418 C ATOM 30 F LIG 1 6.110 1.083 3.099 0.00 0.00 -0.166 F ATOM 31 F LIG 1 4.516 -0.202 3.834 0.00 0.00 -0.166 F ATOM 32 F LIG 1 4.166 1.926 3.591 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.684 0.479 -1.988 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 5.952 1.727 -2.719 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 6.343 2.868 -1.875 0.00 0.00 +0.086 C ATOM 36 C LIG 1 4.940 3.469 -2.049 0.00 0.00 +0.031 C ATOM 37 C LIG 1 4.753 2.442 -3.181 0.00 0.00 +0.086 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7