REMARK Name = BDB063557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.894 -0.081 -0.831 0.00 0.00 -0.018 A ATOM 2 C LIG 1 1.482 -0.846 0.270 0.00 0.00 +0.012 A ATOM 3 C LIG 1 0.130 -1.136 0.475 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.841 -0.676 -0.415 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.449 0.087 -1.511 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.906 0.380 -1.715 0.00 0.00 +0.012 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 5.448 1.163 -0.234 0.00 0.00 -0.030 A ATOM 8 C LIG 1 4.086 0.851 -0.053 0.00 0.00 +0.013 A ATOM 9 C LIG 1 3.316 0.228 -1.053 0.00 0.00 -0.018 A ATOM 10 C LIG 1 3.942 -0.093 -2.264 0.00 0.00 +0.008 A ATOM 11 C LIG 1 5.289 0.199 -2.470 0.00 0.00 +0.001 A ATOM 12 C LIG 1 6.030 0.820 -1.465 0.00 0.00 +0.005 A BRANCH 7 13 ATOM 13 C LIG 1 6.282 1.825 0.861 0.00 0.00 +0.093 C ATOM 14 C LIG 1 6.775 3.246 0.590 0.00 0.00 +0.024 C ATOM 15 C LIG 1 5.705 3.025 1.610 0.00 0.00 +0.024 C BRANCH 13 17 ATOM 16 O LIG 1 8.390 0.799 1.353 0.00 0.00 -0.250 OA ATOM 17 C LIG 1 7.204 0.911 1.622 0.00 0.00 +0.315 C BRANCH 17 18 ATOM 18 O LIG 1 6.592 0.248 2.632 0.00 0.00 -0.480 OA ATOM 19 H LIG 1 5.636 0.440 2.657 0.00 0.00 +0.295 HD ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 4 20 ATOM 20 O LIG 1 -2.119 -1.036 -0.095 0.00 0.00 -0.487 OA BRANCH 20 21 ATOM 21 C LIG 1 -3.152 -0.693 -1.017 0.00 0.00 +0.270 C BRANCH 21 22 ATOM 22 C LIG 1 -4.457 -1.206 -0.530 0.00 0.00 +0.060 A ATOM 23 C LIG 1 -5.173 -2.300 -0.966 0.00 0.00 +0.147 A ATOM 24 O LIG 1 -6.322 -2.407 -0.250 0.00 0.00 -0.358 OA ATOM 25 N LIG 1 -6.382 -1.394 0.686 0.00 0.00 -0.078 NA ATOM 26 C LIG 1 -5.256 -0.683 0.529 0.00 0.00 +0.123 A BRANCH 26 27 ATOM 27 C LIG 1 -4.978 0.466 1.379 0.00 0.00 +0.041 A ATOM 28 C LIG 1 -4.331 0.305 2.615 0.00 0.00 +0.052 A ATOM 29 CL LIG 1 -3.804 -1.241 3.191 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 -4.073 1.412 3.434 0.00 0.00 +0.021 A ATOM 31 C LIG 1 -4.454 2.690 3.029 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -5.087 2.865 1.801 0.00 0.00 +0.021 A ATOM 33 C LIG 1 -5.347 1.762 0.978 0.00 0.00 +0.052 A ATOM 34 CL LIG 1 -6.114 2.076 -0.543 0.00 0.00 -0.083 Cl ENDBRANCH 26 27 BRANCH 23 35 ATOM 35 C LIG 1 -4.774 -3.275 -2.104 0.00 0.00 +0.058 C ATOM 36 C LIG 1 -3.500 -4.069 -1.989 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -4.825 -4.755 -1.831 0.00 0.00 +0.012 C ENDBRANCH 23 35 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 9