REMARK Name = BDB033645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.505 -1.087 -2.144 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.401 -0.978 -3.542 0.00 0.00 -0.046 A ATOM 3 C LIG 1 1.581 -1.190 -4.451 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.838 -0.637 -4.109 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -1.962 -0.410 -3.310 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.887 -0.530 -1.917 0.00 0.00 -0.038 A ATOM 7 C LIG 1 -0.649 -0.875 -1.361 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.800 -1.438 -1.434 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 3.161 -1.323 1.889 0.00 0.00 +0.189 C ATOM 10 O LIG 1 4.089 -0.241 2.108 0.00 0.00 -0.486 OA ATOM 11 C LIG 1 3.578 1.021 2.058 0.00 0.00 +0.147 A ATOM 12 C LIG 1 3.185 1.619 0.861 0.00 0.00 +0.147 A ATOM 13 C LIG 1 2.719 2.940 0.839 0.00 0.00 +0.032 A ATOM 14 C LIG 1 2.659 3.665 2.031 0.00 0.00 +0.002 A ATOM 15 C LIG 1 3.076 3.078 3.229 0.00 0.00 +0.004 A ATOM 16 S LIG 1 3.258 0.667 -0.621 0.00 0.00 +0.065 S ATOM 17 O LIG 1 2.776 1.486 -1.715 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 4.556 0.032 -0.714 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 2.093 -0.514 -0.319 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 3.547 1.761 3.241 0.00 0.00 +0.047 A ATOM 21 C LIG 1 1.891 -1.046 1.052 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 5.096 -2.947 2.234 0.00 0.00 +0.007 C ATOM 23 C LIG 1 3.938 -2.533 1.335 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 -3.111 -0.234 -1.041 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 -2.778 0.749 0.094 0.00 0.00 -0.001 A ATOM 26 S LIG 1 -2.747 2.437 -0.264 0.00 0.00 -0.090 S ATOM 27 C LIG 1 -2.259 2.865 1.314 0.00 0.00 +0.055 A ATOM 28 C LIG 1 -2.132 1.743 2.110 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -2.439 0.536 1.418 0.00 0.00 +0.012 A BRANCH 27 30 ATOM 30 C LIG 1 -2.013 4.246 1.721 0.00 0.00 +0.167 C ATOM 31 O LIG 1 -1.678 4.537 2.872 0.00 0.00 -0.292 OA ATOM 32 C LIG 1 -2.182 5.354 0.706 0.00 0.00 +0.092 C ENDBRANCH 27 30 ENDBRANCH 24 25 BRANCH 24 33 ATOM 33 C LIG 1 -4.016 -1.472 -0.660 0.00 0.00 +0.073 C ATOM 34 C LIG 1 -4.464 -2.187 -1.962 0.00 0.00 +0.023 C ATOM 35 C LIG 1 -5.287 -0.966 0.067 0.00 0.00 +0.023 C BRANCH 33 36 ATOM 36 C LIG 1 -3.322 -2.520 0.226 0.00 0.00 +0.311 C ATOM 37 O LIG 1 -2.175 -2.470 0.641 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.102 -3.579 0.557 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -5.010 -3.576 0.204 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 24 33 ENDBRANCH 6 24 TORSDOF 9