REMARK Name = BDB047717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.338 2.715 -0.337 0.00 0.00 -0.490 OA ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 -6.595 -0.288 0.191 0.00 0.00 +0.129 C ATOM 3 O LIG 1 -5.310 0.222 0.607 0.00 0.00 -0.481 OA ATOM 4 C LIG 1 -4.442 0.676 -0.346 0.00 0.00 +0.133 A ATOM 5 C LIG 1 -4.560 0.380 -1.708 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -3.585 0.892 -2.574 0.00 0.00 +0.035 A ATOM 7 C LIG 1 -2.526 1.669 -2.084 0.00 0.00 +0.083 A ATOM 8 C LIG 1 -2.408 1.952 -0.716 0.00 0.00 +0.142 A ATOM 9 CL LIG 1 -1.363 2.256 -3.224 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 -5.677 -0.464 -2.163 0.00 0.00 +0.065 C ATOM 11 C LIG 1 -3.377 1.442 0.147 0.00 0.00 +0.093 A ATOM 12 C LIG 1 -6.618 -0.758 -1.248 0.00 0.00 +0.033 C BRANCH 10 13 ATOM 13 C LIG 1 -5.740 -0.944 -3.585 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -4.635 -1.650 -3.936 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -6.805 -1.758 -3.812 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -5.851 0.085 -4.463 0.00 0.00 -0.166 F ENDBRANCH 10 13 BRANCH 2 18 ATOM 17 C LIG 1 -6.894 -1.210 2.594 0.00 0.00 +0.008 C ATOM 18 C LIG 1 -6.872 -1.514 1.099 0.00 0.00 +0.049 C ENDBRANCH 2 18 BRANCH 2 19 ATOM 19 C LIG 1 -7.610 0.865 0.397 0.00 0.00 +0.049 C ATOM 20 C LIG 1 -9.075 0.511 0.178 0.00 0.00 +0.008 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 C LIG 1 -1.098 2.970 1.045 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 C LIG 1 -0.363 1.818 1.722 0.00 0.00 +0.082 C BRANCH 22 23 ATOM 23 C LIG 1 0.926 1.449 0.993 0.00 0.00 +0.232 C BRANCH 23 24 ATOM 24 O LIG 1 1.584 0.440 1.762 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 2.772 -0.032 1.277 0.00 0.00 +0.121 A ATOM 26 C LIG 1 3.386 0.354 0.087 0.00 0.00 +0.046 A ATOM 27 C LIG 1 4.610 -0.213 -0.292 0.00 0.00 +0.007 A ATOM 28 C LIG 1 5.240 -1.168 0.514 0.00 0.00 -0.046 A ATOM 29 C LIG 1 4.610 -1.559 1.703 0.00 0.00 +0.007 A ATOM 30 C LIG 1 3.390 -0.992 2.079 0.00 0.00 +0.046 A BRANCH 28 31 ATOM 31 C LIG 1 6.562 -1.784 0.109 0.00 0.00 +0.053 C BRANCH 31 32 ATOM 32 C LIG 1 7.854 -1.037 0.553 0.00 0.00 +0.068 C ATOM 33 C LIG 1 7.857 -0.848 2.087 0.00 0.00 +0.023 C BRANCH 32 34 ATOM 34 C LIG 1 9.088 -1.879 0.223 0.00 0.00 +0.311 C ATOM 35 O LIG 1 10.189 -1.782 0.743 0.00 0.00 -0.250 OA BRANCH 34 36 ATOM 36 O LIG 1 8.914 -2.762 -0.778 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 9.795 -3.182 -0.877 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 32 34 BRANCH 32 38 ATOM 38 C LIG 1 8.036 0.352 -0.112 0.00 0.00 +0.015 C ATOM 39 C LIG 1 8.140 0.347 -1.633 0.00 0.00 +0.005 C ENDBRANCH 32 38 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 14