REMARK Name = BDB038417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.154 -0.778 1.054 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.403 -0.202 0.024 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.729 0.184 -1.084 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.978 -0.092 0.510 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.089 0.399 -0.151 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.312 0.397 0.533 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.372 -0.108 1.856 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.230 -0.602 2.515 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.031 -0.582 1.809 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.331 -1.032 2.230 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.679 -1.228 -0.192 0.00 0.00 -0.015 A ATOM 12 C LIG 1 3.299 -0.944 -0.153 0.00 0.00 +0.032 A ATOM 13 C LIG 1 2.540 -1.092 1.018 0.00 0.00 +0.038 A ATOM 14 C LIG 1 3.197 -1.563 2.164 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.563 -1.856 2.146 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.298 -1.688 0.976 0.00 0.00 +0.008 A BRANCH 11 18 ATOM 17 C LIG 1 6.515 -0.132 -1.563 0.00 0.00 +0.028 A ATOM 18 C LIG 1 5.447 -1.052 -1.439 0.00 0.00 -0.007 A ATOM 19 C LIG 1 5.122 -1.850 -2.554 0.00 0.00 +0.010 A ATOM 20 C LIG 1 5.841 -1.758 -3.749 0.00 0.00 +0.019 A ATOM 21 C LIG 1 6.910 -0.868 -3.855 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.245 -0.062 -2.764 0.00 0.00 +0.031 A BRANCH 17 25 ATOM 23 C LIG 1 4.882 2.258 -0.331 0.00 0.00 +0.152 C ATOM 24 N LIG 1 6.183 1.784 0.060 0.00 0.00 -0.317 N ATOM 25 C LIG 1 6.922 0.759 -0.477 0.00 0.00 +0.164 A ATOM 26 N LIG 1 8.095 0.738 0.130 0.00 0.00 -0.129 NA ATOM 27 N LIG 1 8.107 1.720 1.092 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 6.953 2.338 1.038 0.00 0.00 +0.225 A ENDBRANCH 17 25 BRANCH 21 29 ATOM 29 C LIG 1 7.655 -0.779 -5.075 0.00 0.00 +0.099 C ATOM 30 N LIG 1 8.250 -0.706 -6.070 0.00 0.00 -0.191 NA ENDBRANCH 21 29 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 -2.298 -1.143 3.917 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -1.990 -2.468 3.970 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -1.410 -0.526 4.747 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -3.516 -1.011 4.505 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 -4.571 0.905 -0.139 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 -5.462 -0.215 -0.447 0.00 0.00 -0.309 NA ATOM 37 H LIG 1 -4.920 -0.911 -0.958 0.00 0.00 +0.122 HD BRANCH 36 38 ATOM 38 C LIG 1 -6.596 0.186 -1.298 0.00 0.00 +0.116 C BRANCH 38 39 ATOM 39 C LIG 1 -7.601 1.145 -0.622 0.00 0.00 +0.078 C ATOM 40 C LIG 1 -9.028 1.081 -1.250 0.00 0.00 +0.036 C ATOM 41 C LIG 1 -9.428 0.092 -0.141 0.00 0.00 +0.006 C ATOM 42 C LIG 1 -8.258 0.635 0.698 0.00 0.00 +0.036 C BRANCH 39 43 ATOM 43 O LIG 1 -7.048 2.484 -0.564 0.00 0.00 -0.387 OA ATOM 44 H LIG 1 -7.717 3.019 -0.103 0.00 0.00 +0.210 HD ENDBRANCH 39 43 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 10