REMARK Name = BDB051230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.723 -1.810 0.137 0.00 0.00 +0.064 C ATOM 2 C LIG 1 -1.185 -0.449 -0.269 0.00 0.00 +0.028 A ATOM 3 N LIG 1 -0.589 0.708 0.203 0.00 0.00 -0.339 N ATOM 4 C LIG 1 -1.164 1.821 -0.389 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -2.153 1.355 -1.255 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -2.892 2.293 -2.004 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -2.622 3.658 -1.867 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -1.631 4.114 -1.000 0.00 0.00 +0.132 A ATOM 9 C LIG 1 -0.887 3.198 -0.246 0.00 0.00 +0.072 A ATOM 10 C LIG 1 -2.195 -0.070 -1.149 0.00 0.00 +0.050 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -3.110 -0.946 -1.879 0.00 0.00 +0.195 C ATOM 12 O LIG 1 -3.329 -0.802 -3.079 0.00 0.00 -0.287 OA BRANCH 11 13 ATOM 13 C LIG 1 -3.836 -2.022 -1.147 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -4.215 -3.173 -1.852 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -4.908 -4.199 -1.204 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -5.231 -4.070 0.146 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -6.083 -5.333 0.945 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -4.875 -2.922 0.852 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -4.182 -1.893 0.206 0.00 0.00 +0.013 A ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 3 20 ATOM 20 C LIG 1 0.466 0.763 1.220 0.00 0.00 +0.157 C BRANCH 20 21 ATOM 21 C LIG 1 1.849 0.489 0.677 0.00 0.00 -0.024 A ATOM 22 C LIG 1 2.735 -0.304 1.425 0.00 0.00 +0.051 A ATOM 23 C LIG 1 4.037 -0.562 0.983 0.00 0.00 +0.122 A ATOM 24 C LIG 1 4.469 -0.012 -0.221 0.00 0.00 +0.045 A ATOM 25 C LIG 1 3.608 0.793 -0.969 0.00 0.00 +0.004 A ATOM 26 C LIG 1 2.311 1.048 -0.521 0.00 0.00 +0.005 A BRANCH 23 27 ATOM 27 O LIG 1 4.770 -1.360 1.816 0.00 0.00 -0.481 OA BRANCH 27 28 ATOM 28 C LIG 1 6.116 -1.623 1.439 0.00 0.00 +0.349 C BRANCH 28 29 ATOM 29 C LIG 1 6.814 -2.494 2.466 0.00 0.00 +0.343 C ATOM 30 O LIG 1 7.674 -3.328 2.224 0.00 0.00 -0.247 OA BRANCH 29 31 ATOM 31 O LIG 1 6.462 -2.239 3.743 0.00 0.00 -0.478 OA ATOM 32 H LIG 1 6.998 -2.864 4.272 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 20 21 ENDBRANCH 3 20 BRANCH 8 33 ATOM 33 O LIG 1 -1.488 5.474 -0.983 0.00 0.00 -0.406 OA BRANCH 33 34 ATOM 34 C LIG 1 -0.487 6.024 -0.146 0.00 0.00 +0.575 C ATOM 35 F LIG 1 0.741 5.584 -0.495 0.00 0.00 -0.133 F ATOM 36 F LIG 1 -0.718 5.728 1.152 0.00 0.00 -0.133 F ATOM 37 F LIG 1 -0.502 7.370 -0.277 0.00 0.00 -0.133 F ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 10