REMARK Name = BDB052119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.056 1.649 -2.686 0.00 0.00 +0.132 C ATOM 2 N LIG 1 0.046 2.418 -1.434 0.00 0.00 -0.291 N ATOM 3 C LIG 1 -0.719 2.196 -0.313 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.517 2.800 0.745 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.096 3.429 -1.427 0.00 0.00 +0.108 C ATOM 6 C LIG 1 1.836 3.266 -2.749 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.824 2.560 -3.649 0.00 0.00 +0.031 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.347 -2.027 -2.320 0.00 0.00 +0.089 A ATOM 9 C LIG 1 2.274 -1.143 -1.793 0.00 0.00 +0.095 A ATOM 10 N LIG 1 1.942 0.198 -1.892 0.00 0.00 -0.241 NA ATOM 11 C LIG 1 0.768 0.329 -2.474 0.00 0.00 +0.101 A ATOM 12 S LIG 1 0.043 -1.145 -2.995 0.00 0.00 -0.061 S BRANCH 9 13 ATOM 13 C LIG 1 3.511 -1.538 -1.135 0.00 0.00 +0.010 A ATOM 14 C LIG 1 3.695 -1.362 0.267 0.00 0.00 -0.009 A ATOM 15 C LIG 1 4.930 -1.756 0.838 0.00 0.00 -0.017 A ATOM 16 C LIG 1 5.152 -1.596 2.213 0.00 0.00 +0.008 A ATOM 17 C LIG 1 4.170 -1.062 3.039 0.00 0.00 +0.001 A ATOM 18 C LIG 1 2.952 -0.676 2.500 0.00 0.00 +0.001 A ATOM 19 C LIG 1 5.934 -2.303 0.024 0.00 0.00 +0.008 A ATOM 20 C LIG 1 5.739 -2.466 -1.351 0.00 0.00 +0.001 A ATOM 21 C LIG 1 2.718 -0.821 1.134 0.00 0.00 +0.009 A ATOM 22 C LIG 1 4.535 -2.084 -1.927 0.00 0.00 +0.011 A ENDBRANCH 9 13 BRANCH 8 24 ATOM 23 C LIG 1 1.458 -4.653 -2.318 0.00 0.00 +0.010 C ATOM 24 C LIG 1 1.407 -3.452 -2.325 0.00 0.00 -0.060 C ENDBRANCH 8 24 ENDBRANCH 1 11 BRANCH 3 25 ATOM 25 C LIG 1 -1.917 1.224 -0.423 0.00 0.00 +0.162 C BRANCH 25 26 ATOM 26 C LIG 1 -3.139 1.944 -1.048 0.00 0.00 +0.023 C ATOM 27 C LIG 1 -4.162 0.957 -1.642 0.00 0.00 +0.034 C ATOM 28 C LIG 1 -5.184 0.460 -0.631 0.00 0.00 +0.160 C ATOM 29 O LIG 1 -5.817 1.560 0.018 0.00 0.00 -0.380 OA ATOM 30 C LIG 1 -4.894 2.329 0.783 0.00 0.00 +0.160 C ATOM 31 C LIG 1 -3.837 2.955 -0.119 0.00 0.00 +0.034 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 N LIG 1 -2.161 0.682 0.908 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -1.933 1.308 1.676 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -2.182 -0.673 1.133 0.00 0.00 +0.230 C ATOM 35 O LIG 1 -2.205 -1.485 0.203 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.282 -1.090 2.624 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -1.139 -0.526 3.461 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 -2.433 -2.567 2.738 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -3.043 -2.858 1.964 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -1.177 -3.303 2.614 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 25 32 ENDBRANCH 3 25 TORSDOF 8