REMARK Name = BDB004730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.770 -0.256 0.272 0.00 0.00 +0.130 A ATOM 2 C LIG 1 -1.608 0.857 0.507 0.00 0.00 +0.044 A ATOM 3 C LIG 1 -2.915 0.782 -0.010 0.00 0.00 +0.088 A ATOM 4 C LIG 1 -3.760 1.891 0.194 0.00 0.00 +0.066 A ATOM 5 C LIG 1 -3.319 3.024 0.904 0.00 0.00 +0.060 A ATOM 6 C LIG 1 -2.039 3.085 1.433 0.00 0.00 +0.122 A ATOM 7 N LIG 1 -3.326 -0.323 -0.671 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 -2.462 -1.334 -0.801 0.00 0.00 +0.223 A ATOM 9 C LIG 1 -1.190 2.005 1.234 0.00 0.00 +0.059 A ATOM 10 N LIG 1 -1.208 -1.355 -0.358 0.00 0.00 -0.220 NA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -5.168 1.956 -0.311 0.00 0.00 +0.244 C ATOM 12 O LIG 1 -5.888 2.924 -0.090 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -5.649 0.906 -1.034 0.00 0.00 -0.325 N ATOM 14 H LIG 1 -6.607 0.930 -1.352 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -5.082 0.079 -1.194 0.00 0.00 +0.145 HD ENDBRANCH 4 11 BRANCH 1 16 ATOM 16 N LIG 1 0.558 -0.230 0.746 0.00 0.00 -0.320 N ATOM 17 H LIG 1 1.005 0.620 0.413 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 1.404 -1.406 0.474 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 C LIG 1 2.108 -1.225 -0.868 0.00 0.00 -0.025 A ATOM 20 C LIG 1 3.146 -0.293 -1.048 0.00 0.00 +0.025 A ATOM 21 C LIG 1 3.755 -0.146 -2.295 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 5.025 0.998 -2.491 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 3.343 -0.914 -3.381 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.310 -1.835 -3.220 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.696 -1.986 -1.975 0.00 0.00 +0.005 A ENDBRANCH 18 19 BRANCH 18 26 ATOM 26 C LIG 1 2.400 -1.580 1.672 0.00 0.00 +0.107 C BRANCH 26 28 ATOM 27 C LIG 1 2.804 -3.981 1.644 0.00 0.00 +0.101 C ATOM 28 N LIG 1 3.404 -2.656 1.572 0.00 0.00 -0.317 NA ATOM 29 H LIG 1 3.915 -2.567 0.693 0.00 0.00 +0.122 HD ENDBRANCH 26 28 ENDBRANCH 18 26 ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 6 30 ATOM 30 O LIG 1 -1.746 4.232 2.109 0.00 0.00 -0.495 OA ATOM 31 C LIG 1 -0.464 4.322 2.719 0.00 0.00 +0.277 C ENDBRANCH 6 30 TORSDOF 7