REMARK Name = BDB061845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.929 2.155 0.210 0.00 0.00 -0.307 N ATOM 2 H LIG 1 -1.264 1.316 0.667 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.335 2.591 0.552 0.00 0.00 +0.244 C ATOM 4 O LIG 1 0.718 3.744 0.394 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.232 1.581 1.180 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.226 2.037 2.057 0.00 0.00 +0.023 A ATOM 7 C LIG 1 3.092 1.111 2.673 0.00 0.00 +0.002 A ATOM 8 C LIG 1 4.173 1.252 3.589 0.00 0.00 +0.029 A ATOM 9 C LIG 1 4.677 -0.003 3.841 0.00 0.00 +0.113 A ATOM 10 N LIG 1 3.918 -0.898 3.130 0.00 0.00 -0.218 N ATOM 11 C LIG 1 2.947 -0.254 2.388 0.00 0.00 +0.072 A ATOM 12 C LIG 1 1.964 -0.719 1.496 0.00 0.00 +0.029 A ATOM 13 C LIG 1 1.115 0.218 0.896 0.00 0.00 +0.015 A BRANCH 10 14 ATOM 14 S LIG 1 4.297 -2.556 3.014 0.00 0.00 +0.084 S ATOM 15 O LIG 1 3.024 -3.249 2.981 0.00 0.00 -0.148 OA ATOM 16 O LIG 1 5.293 -2.822 4.034 0.00 0.00 -0.148 OA BRANCH 14 17 ATOM 17 C LIG 1 5.082 -2.704 1.435 0.00 0.00 +0.114 A ATOM 18 C LIG 1 4.497 -3.495 0.445 0.00 0.00 +0.067 A ATOM 19 C LIG 1 5.124 -3.593 -0.790 0.00 0.00 +0.125 A ATOM 20 F LIG 1 4.569 -4.340 -1.752 0.00 0.00 -0.205 F ATOM 21 C LIG 1 6.320 -2.927 -1.046 0.00 0.00 +0.038 A ATOM 22 C LIG 1 6.908 -2.151 -0.047 0.00 0.00 +0.005 A ATOM 23 C LIG 1 6.292 -2.039 1.200 0.00 0.00 +0.029 A ENDBRANCH 14 17 ENDBRANCH 10 14 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 -1.916 3.106 -0.244 0.00 0.00 +0.140 C BRANCH 24 28 ATOM 25 C LIG 1 -5.136 1.136 -2.396 0.00 0.00 -0.026 A ATOM 26 C LIG 1 -5.107 1.099 -0.993 0.00 0.00 +0.018 A ATOM 27 C LIG 1 -4.076 1.721 -0.259 0.00 0.00 +0.060 A ATOM 28 C LIG 1 -3.058 2.412 -0.953 0.00 0.00 -0.019 A ATOM 29 C LIG 1 -3.090 2.439 -2.357 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -4.117 1.817 -3.067 0.00 0.00 +0.005 A BRANCH 27 31 ATOM 31 C LIG 1 -4.077 1.625 1.252 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -5.112 0.890 1.747 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -4.156 2.837 1.862 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -2.946 1.029 1.726 0.00 0.00 -0.166 F ENDBRANCH 27 31 BRANCH 25 35 ATOM 35 C LIG 1 -6.253 0.470 -3.157 0.00 0.00 +0.200 C BRANCH 35 37 ATOM 36 C LIG 1 -4.891 -1.977 -2.706 0.00 0.00 +0.194 C ATOM 37 S LIG 1 -5.694 -1.023 -3.975 0.00 0.00 -0.030 S ATOM 38 O LIG 1 -6.882 -1.761 -4.367 0.00 0.00 -0.174 OA ATOM 39 O LIG 1 -4.697 -0.676 -4.971 0.00 0.00 -0.174 OA ENDBRANCH 35 37 ENDBRANCH 25 35 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 8