REMARK Name = BDB047706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.665 0.294 -0.026 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.410 0.735 -0.854 0.00 0.00 -0.492 OA BRANCH 2 6 ATOM 3 C LIG 1 -4.412 -0.294 -0.189 0.00 0.00 -0.046 A ATOM 4 C LIG 1 -3.425 -0.822 0.656 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -2.073 -0.504 0.476 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.684 0.343 -0.557 0.00 0.00 +0.121 A ATOM 7 C LIG 1 -2.661 0.860 -1.410 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -4.011 0.544 -1.233 0.00 0.00 +0.007 A BRANCH 3 9 ATOM 9 C LIG 1 -5.870 -0.652 0.023 0.00 0.00 +0.053 C BRANCH 9 10 ATOM 10 C LIG 1 -6.718 0.287 0.947 0.00 0.00 +0.071 C BRANCH 10 12 ATOM 11 C LIG 1 -6.819 1.145 3.426 0.00 0.00 +0.005 C ATOM 12 C LIG 1 -6.059 0.363 2.358 0.00 0.00 +0.015 C ENDBRANCH 10 12 BRANCH 10 13 ATOM 13 C LIG 1 -8.077 -0.402 1.116 0.00 0.00 +0.311 C ATOM 14 O LIG 1 -8.287 -1.605 1.095 0.00 0.00 -0.250 OA BRANCH 13 15 ATOM 15 O LIG 1 -9.100 0.436 1.367 0.00 0.00 -0.480 OA ATOM 16 H LIG 1 -9.872 -0.158 1.480 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 10 13 BRANCH 10 17 ATOM 17 C LIG 1 -6.876 1.710 0.338 0.00 0.00 +0.015 C ATOM 18 C LIG 1 -7.537 1.775 -1.038 0.00 0.00 +0.005 C ENDBRANCH 10 17 ENDBRANCH 9 10 ENDBRANCH 3 9 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 1.185 -1.075 -0.467 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 1.750 -1.053 -1.887 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 2.882 -0.188 -1.982 0.00 0.00 -0.490 OA BRANCH 21 22 ATOM 22 C LIG 1 4.137 -0.670 -1.724 0.00 0.00 +0.139 A ATOM 23 C LIG 1 5.206 0.217 -1.942 0.00 0.00 +0.086 A ATOM 24 CL LIG 1 4.936 1.827 -2.519 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 6.527 -0.172 -1.704 0.00 0.00 +0.070 A ATOM 26 C LIG 1 6.789 -1.454 -1.223 0.00 0.00 +0.130 A ATOM 27 C LIG 1 5.741 -2.350 -1.019 0.00 0.00 +0.050 A ATOM 28 C LIG 1 4.420 -1.958 -1.259 0.00 0.00 +0.051 A BRANCH 26 29 ATOM 29 O LIG 1 8.062 -1.923 -0.997 0.00 0.00 -0.456 OA BRANCH 29 30 ATOM 30 C LIG 1 8.928 -1.100 -0.313 0.00 0.00 +0.129 A ATOM 31 C LIG 1 8.584 -0.488 0.898 0.00 0.00 +0.049 A ATOM 32 C LIG 1 9.522 0.305 1.560 0.00 0.00 +0.042 A ATOM 33 C LIG 1 10.793 0.465 1.016 0.00 0.00 +0.124 A ATOM 34 F LIG 1 11.691 1.225 1.654 0.00 0.00 -0.205 F ATOM 35 C LIG 1 11.148 -0.159 -0.176 0.00 0.00 +0.042 A ATOM 36 C LIG 1 10.213 -0.953 -0.841 0.00 0.00 +0.049 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 14