REMARK Name = BDB047354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.445 1.032 -0.040 0.00 0.00 +0.214 C ATOM 2 O LIG 1 -4.036 0.029 -1.021 0.00 0.00 -0.474 OA ATOM 3 C LIG 1 -2.694 0.229 -1.188 0.00 0.00 +0.126 A ATOM 4 C LIG 1 -2.222 1.388 -0.602 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -0.885 1.746 -0.689 0.00 0.00 +0.053 A ATOM 6 C LIG 1 -0.016 0.898 -1.382 0.00 0.00 +0.121 A ATOM 7 C LIG 1 -0.513 -0.280 -1.973 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -1.864 -0.622 -1.884 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -3.349 2.121 0.022 0.00 0.00 +0.099 C ENDROOT BRANCH 1 11 ATOM 10 O LIG 1 -6.271 2.644 0.035 0.00 0.00 -0.246 OA ATOM 11 C LIG 1 -5.745 1.684 -0.512 0.00 0.00 +0.350 C BRANCH 11 12 ATOM 12 O LIG 1 -6.271 1.097 -1.616 0.00 0.00 -0.478 OA ATOM 13 H LIG 1 -5.717 0.328 -1.879 0.00 0.00 +0.295 HD ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 6 14 ATOM 14 O LIG 1 1.326 1.085 -1.560 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 1.934 2.283 -1.073 0.00 0.00 +0.232 C BRANCH 15 16 ATOM 16 C LIG 1 2.360 2.138 0.388 0.00 0.00 +0.082 C BRANCH 16 17 ATOM 17 C LIG 1 3.389 1.026 0.585 0.00 0.00 +0.232 C BRANCH 17 18 ATOM 18 O LIG 1 4.590 1.399 -0.090 0.00 0.00 -0.490 OA BRANCH 18 19 ATOM 19 C LIG 1 5.624 0.503 -0.110 0.00 0.00 +0.139 A ATOM 20 C LIG 1 6.752 0.855 -0.865 0.00 0.00 +0.086 A ATOM 21 CL LIG 1 6.824 2.349 -1.732 0.00 0.00 -0.080 Cl ATOM 22 C LIG 1 7.856 0.000 -0.940 0.00 0.00 +0.069 A ATOM 23 C LIG 1 7.857 -1.221 -0.263 0.00 0.00 +0.132 A ATOM 24 C LIG 1 6.740 -1.575 0.492 0.00 0.00 +0.049 A ATOM 25 C LIG 1 5.631 -0.718 0.569 0.00 0.00 +0.051 A BRANCH 23 26 ATOM 26 O LIG 1 8.997 -1.956 -0.422 0.00 0.00 -0.406 OA BRANCH 26 27 ATOM 27 C LIG 1 9.073 -3.214 0.226 0.00 0.00 +0.575 C ATOM 28 F LIG 1 10.266 -3.779 -0.059 0.00 0.00 -0.133 F ATOM 29 F LIG 1 8.100 -4.043 -0.207 0.00 0.00 -0.133 F ATOM 30 F LIG 1 8.983 -3.076 1.566 0.00 0.00 -0.133 F ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 6 14 BRANCH 1 31 ATOM 31 C LIG 1 -4.659 0.363 1.335 0.00 0.00 +0.095 C BRANCH 31 32 ATOM 32 C LIG 1 -5.685 -0.750 1.333 0.00 0.00 -0.043 A ATOM 33 C LIG 1 -7.026 -0.482 1.640 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -7.974 -1.506 1.618 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.591 -2.806 1.291 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.261 -3.083 0.984 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.312 -2.060 1.004 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 12