REMARK Name = BDB023436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.815 -0.845 0.207 0.00 0.00 -0.013 A ATOM 2 C LIG 1 3.091 0.183 0.848 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.720 0.248 0.662 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.755 1.195 1.231 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.491 0.841 0.752 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.438 -0.302 -0.160 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.044 2.088 2.002 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.025 -0.654 -0.133 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.716 -1.659 -0.768 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.075 -2.550 -1.533 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.101 -1.758 -0.606 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.871 0.069 -1.590 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.718 -0.771 -2.338 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.103 -0.436 -3.640 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.634 0.738 -4.222 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.115 1.152 -5.820 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.775 1.574 -3.518 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.390 1.238 -2.217 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.952 -2.286 0.082 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.332 -0.915 0.381 0.00 0.00 +0.085 C ATOM 21 C LIG 1 6.010 0.155 -0.481 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.646 -0.625 1.748 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 5.110 -1.217 2.303 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -1.313 -1.313 0.355 0.00 0.00 -0.347 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.874 -2.019 1.515 0.00 0.00 +0.172 C BRANCH 25 26 ATOM 26 C LIG 1 -2.080 -2.657 2.171 0.00 0.00 +0.017 C ATOM 27 C LIG 1 -2.825 -1.863 3.228 0.00 0.00 +0.012 C ATOM 28 C LIG 1 -1.972 -3.028 3.638 0.00 0.00 +0.012 C BRANCH 26 29 ATOM 29 C LIG 1 -2.889 -3.558 1.268 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 O LIG 1 -3.718 -2.762 0.431 0.00 0.00 -0.394 OA ATOM 31 H LIG 1 -3.155 -2.025 0.129 0.00 0.00 +0.209 HD ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 32 ATOM 32 C LIG 1 -1.728 1.463 1.191 0.00 0.00 +0.146 C BRANCH 32 33 ATOM 33 C LIG 1 -2.187 2.584 0.291 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -1.505 3.810 0.280 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.912 4.840 -0.571 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -3.005 4.657 -1.422 0.00 0.00 +0.052 A ATOM 37 C LIG 1 -3.694 3.440 -1.413 0.00 0.00 +0.019 A ATOM 38 C LIG 1 -3.288 2.411 -0.559 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -3.418 5.711 -2.301 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -3.748 6.567 -3.012 0.00 0.00 -0.191 NA ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 11