REMARK Name = BDB004697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.848 0.408 -0.710 0.00 0.00 +0.064 A ATOM 2 C LIG 1 -2.748 0.772 0.092 0.00 0.00 +0.088 A ATOM 3 C LIG 1 -1.784 -0.217 0.355 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -0.666 0.175 1.124 0.00 0.00 +0.130 A ATOM 5 N LIG 1 -0.555 1.410 1.637 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -1.530 2.269 1.349 0.00 0.00 +0.223 A ATOM 7 C LIG 1 -1.964 -1.535 -0.142 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -3.086 -1.898 -0.877 0.00 0.00 +0.026 A ATOM 9 N LIG 1 -2.606 2.018 0.596 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -3.994 -0.904 -1.204 0.00 0.00 +0.038 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 -4.795 2.677 -0.757 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -4.027 2.980 -0.165 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -5.555 3.311 -0.955 0.00 0.00 +0.145 HD ATOM 14 C LIG 1 -4.931 1.364 -1.100 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -5.926 0.994 -1.713 0.00 0.00 -0.270 OA ENDBRANCH 1 14 BRANCH 8 16 ATOM 16 N LIG 1 -3.176 -3.164 -1.457 0.00 0.00 -0.358 N ATOM 17 H LIG 1 -2.702 -3.901 -0.944 0.00 0.00 +0.142 HD ATOM 18 H LIG 1 -4.119 -3.434 -1.728 0.00 0.00 +0.142 HD ENDBRANCH 8 16 BRANCH 4 19 ATOM 19 N LIG 1 0.344 -0.768 1.404 0.00 0.00 -0.324 N ATOM 20 H LIG 1 0.642 -1.195 0.531 0.00 0.00 +0.148 HD BRANCH 19 21 ATOM 21 C LIG 1 1.498 -0.311 2.173 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 C LIG 1 2.627 0.097 1.252 0.00 0.00 -0.030 A ATOM 23 C LIG 1 3.531 -0.862 0.763 0.00 0.00 +0.017 A ATOM 24 C LIG 1 4.572 -0.497 -0.108 0.00 0.00 +0.055 A ATOM 25 C LIG 1 4.687 0.843 -0.505 0.00 0.00 +0.012 A ATOM 26 C LIG 1 3.790 1.799 -0.031 0.00 0.00 +0.001 A ATOM 27 C LIG 1 2.766 1.428 0.840 0.00 0.00 +0.005 A BRANCH 24 28 ATOM 28 C LIG 1 5.524 -1.542 -0.637 0.00 0.00 +0.417 C ATOM 29 F LIG 1 5.023 -2.195 -1.722 0.00 0.00 -0.166 F ATOM 30 F LIG 1 6.725 -1.032 -1.028 0.00 0.00 -0.166 F ATOM 31 F LIG 1 5.812 -2.509 0.279 0.00 0.00 -0.166 F ENDBRANCH 24 28 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 19 TORSDOF 6