REMARK Name = BDB052002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.035 0.951 0.227 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.923 -0.085 1.147 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.254 -0.388 1.450 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.179 0.863 0.355 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.832 1.503 -0.193 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -5.701 2.601 -1.226 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -4.672 3.428 -0.770 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.473 2.882 -0.303 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -3.291 1.496 -0.274 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -4.316 0.669 -0.748 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.517 1.218 -1.216 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -7.881 2.466 -2.163 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -6.820 3.262 -1.650 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -2.934 -0.856 1.874 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -2.985 -2.254 1.775 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -3.967 -2.994 2.456 0.00 0.00 +0.055 A ATOM 17 C LIG 1 -4.897 -2.314 3.256 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -4.856 -0.924 3.360 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -3.880 -0.200 2.672 0.00 0.00 +0.009 A BRANCH 16 20 ATOM 20 C LIG 1 -3.994 -4.498 2.351 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -3.126 -5.094 3.214 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -5.217 -5.035 2.621 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -3.659 -4.949 1.110 0.00 0.00 -0.166 F ENDBRANCH 16 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 1.623 1.192 0.110 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 2.215 0.068 -0.544 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 3.548 0.150 -0.835 0.00 0.00 +0.122 A ATOM 27 C LIG 1 4.084 -0.997 -1.432 0.00 0.00 +0.052 A ATOM 28 C LIG 1 5.440 -1.067 -1.786 0.00 0.00 -0.005 A ATOM 29 C LIG 1 5.987 -2.294 -2.454 0.00 0.00 +0.047 C ATOM 30 C LIG 1 6.256 0.036 -1.513 0.00 0.00 +0.124 A ATOM 31 C LIG 1 5.725 1.195 -0.947 0.00 0.00 +0.049 A ATOM 32 C LIG 1 4.373 1.250 -0.601 0.00 0.00 +0.049 A BRANCH 30 33 ATOM 33 O LIG 1 7.580 0.005 -1.861 0.00 0.00 -0.481 OA BRANCH 33 34 ATOM 34 C LIG 1 8.398 -0.320 -0.740 0.00 0.00 +0.349 C BRANCH 34 35 ATOM 35 C LIG 1 9.053 0.877 -0.055 0.00 0.00 +0.343 C ATOM 36 O LIG 1 8.934 2.046 -0.389 0.00 0.00 -0.247 OA BRANCH 35 37 ATOM 37 O LIG 1 9.819 0.516 1.008 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 9.847 -0.443 1.183 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11