REMARK Name = BDB017803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.674 -1.259 0.033 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -2.284 -0.930 0.910 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.844 -1.350 -1.066 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.276 -1.501 -2.208 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -4.135 -1.293 -0.105 0.00 0.00 +0.093 C BRANCH 5 6 ATOM 6 C LIG 1 -4.675 0.052 -0.647 0.00 0.00 +0.128 C BRANCH 6 7 ATOM 7 N LIG 1 -6.097 -0.070 -1.012 0.00 0.00 -0.189 NA ATOM 8 H LIG 1 -6.301 -0.702 -1.788 0.00 0.00 +0.148 HD BRANCH 7 9 ATOM 9 S LIG 1 -7.013 1.345 -1.120 0.00 0.00 +0.051 S ATOM 10 O LIG 1 -6.831 2.057 0.127 0.00 0.00 -0.154 OA ATOM 11 O LIG 1 -8.325 0.899 -1.535 0.00 0.00 -0.154 OA BRANCH 9 13 ATOM 12 C LIG 1 -5.324 3.115 -2.224 0.00 0.00 +0.030 C ATOM 13 C LIG 1 -6.322 2.246 -2.433 0.00 0.00 +0.145 C ENDBRANCH 9 13 ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 14 ATOM 14 C LIG 1 -4.825 -1.769 1.196 0.00 0.00 +0.060 C BRANCH 14 15 ATOM 15 C LIG 1 -4.511 -0.959 2.427 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -3.462 -1.313 3.272 0.00 0.00 +0.114 A ATOM 17 N LIG 1 -3.089 -0.603 4.358 0.00 0.00 -0.263 NA ATOM 18 C LIG 1 -3.818 0.497 4.645 0.00 0.00 +0.111 A ATOM 19 C LIG 1 -4.896 0.921 3.888 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.245 0.180 2.763 0.00 0.00 +0.006 A ENDBRANCH 14 15 ENDBRANCH 5 14 ENDBRANCH 1 5 BRANCH 3 21 ATOM 21 C LIG 1 -0.347 -1.183 -0.762 0.00 0.00 +0.165 C BRANCH 21 22 ATOM 22 N LIG 1 0.394 -1.801 -1.858 0.00 0.00 -0.304 N ATOM 23 H LIG 1 0.020 -1.697 -2.796 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 1.493 -2.597 -1.641 0.00 0.00 +0.213 C ATOM 25 O LIG 1 1.910 -2.868 -0.520 0.00 0.00 -0.276 OA BRANCH 24 26 ATOM 26 C LIG 1 2.119 -3.103 -2.924 0.00 0.00 +0.092 C ATOM 27 C LIG 1 3.364 -3.934 -2.671 0.00 0.00 +0.013 C ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 28 ATOM 28 C LIG 1 -0.046 0.313 -0.619 0.00 0.00 +0.094 C BRANCH 28 29 ATOM 29 C LIG 1 1.386 0.592 -0.284 0.00 0.00 +0.082 A ATOM 30 S LIG 1 1.957 0.409 1.324 0.00 0.00 -0.072 S ATOM 31 C LIG 1 3.535 0.873 0.815 0.00 0.00 +0.039 A ATOM 32 C LIG 1 3.505 1.160 -0.549 0.00 0.00 +0.078 A ATOM 33 C LIG 1 4.695 1.570 -1.179 0.00 0.00 +0.029 A ATOM 34 C LIG 1 5.877 1.678 -0.435 0.00 0.00 +0.006 A ATOM 35 C LIG 1 5.901 1.387 0.934 0.00 0.00 -0.044 A ATOM 36 C LIG 1 4.715 0.979 1.572 0.00 0.00 +0.021 A ATOM 37 N LIG 1 2.271 1.012 -1.162 0.00 0.00 -0.244 NA BRANCH 35 38 ATOM 38 C LIG 1 7.182 1.498 1.747 0.00 0.00 +0.013 C ATOM 39 C LIG 1 7.715 2.933 1.764 0.00 0.00 +0.012 C ATOM 40 C LIG 1 8.251 0.524 1.247 0.00 0.00 +0.012 C ENDBRANCH 35 38 ENDBRANCH 28 29 ENDBRANCH 21 28 ENDBRANCH 3 21 TORSDOF 13