REMARK Name = BDB020788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.552 0.268 1.040 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.673 1.365 1.157 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.383 1.239 0.671 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.708 2.218 0.675 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.824 1.598 0.138 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.514 0.256 -0.361 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.599 3.358 1.082 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.084 0.078 0.073 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.753 -1.008 -0.034 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.323 -2.152 -0.577 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.059 -0.923 0.454 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.626 0.183 -1.899 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.870 1.044 -2.725 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.971 0.985 -4.119 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.832 0.067 -4.712 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.955 -0.008 -6.427 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.595 -0.786 -3.924 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.494 -0.727 -2.530 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.979 0.362 1.591 0.00 0.00 +0.101 C ATOM 20 C LIG 1 3.983 -0.147 3.037 0.00 0.00 +0.048 C BRANCH 19 21 ATOM 21 O LIG 1 4.364 1.745 1.630 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 4.526 1.969 0.693 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 5.078 -0.392 0.766 0.00 0.00 +0.123 C BRANCH 23 28 ATOM 24 C LIG 1 8.862 -1.872 -1.855 0.00 0.00 +0.105 C ATOM 25 N LIG 1 7.702 -0.986 -1.858 0.00 0.00 -0.303 NA ATOM 26 C LIG 1 7.807 0.030 -0.799 0.00 0.00 +0.099 C ATOM 27 C LIG 1 6.546 0.927 -0.712 0.00 0.00 +0.100 C ATOM 28 N LIG 1 5.256 0.203 -0.585 0.00 0.00 -0.297 NA ATOM 29 C LIG 1 5.211 -0.829 -1.647 0.00 0.00 +0.100 C ATOM 30 C LIG 1 6.452 -1.751 -1.711 0.00 0.00 +0.099 C ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 O LIG 1 -2.372 -0.717 0.245 0.00 0.00 -0.347 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.358 -0.812 1.668 0.00 0.00 +0.172 C BRANCH 32 33 ATOM 33 C LIG 1 -3.107 -2.067 2.066 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -4.623 -2.031 2.062 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -3.885 -2.046 3.370 0.00 0.00 +0.012 C BRANCH 33 36 ATOM 36 C LIG 1 -2.433 -3.356 1.657 0.00 0.00 +0.165 C BRANCH 36 37 ATOM 37 O LIG 1 -2.689 -3.613 0.283 0.00 0.00 -0.394 OA ATOM 38 H LIG 1 -2.600 -2.754 -0.173 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 39 ATOM 39 C LIG 1 -3.050 2.317 -0.198 0.00 0.00 +0.148 C BRANCH 39 40 ATOM 40 C LIG 1 -4.105 2.264 0.893 0.00 0.00 -0.005 A ATOM 41 C LIG 1 -5.417 1.770 0.707 0.00 0.00 +0.094 A ATOM 42 C LIG 1 -6.323 1.727 1.779 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -5.943 2.203 3.030 0.00 0.00 +0.043 A ATOM 44 CL LIG 1 -7.061 2.148 4.337 0.00 0.00 -0.083 Cl ATOM 45 C LIG 1 -4.677 2.735 3.228 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -3.770 2.769 2.167 0.00 0.00 +0.008 A BRANCH 41 47 ATOM 47 S LIG 1 -5.962 1.243 -0.909 0.00 0.00 -0.006 S ATOM 48 O LIG 1 -5.685 2.346 -1.809 0.00 0.00 -0.170 OA ATOM 49 O LIG 1 -5.391 -0.072 -1.119 0.00 0.00 -0.170 OA ATOM 50 C LIG 1 -7.722 1.063 -0.872 0.00 0.00 +0.200 C ENDBRANCH 41 47 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 13