REMARK Name = BDB055694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.649 -0.617 1.850 0.00 0.00 -0.314 N ATOM 2 H LIG 1 -0.031 0.095 1.473 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.196 -1.915 1.903 0.00 0.00 +0.217 C ATOM 4 O LIG 1 -0.898 -2.865 2.236 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.271 -2.099 1.539 0.00 0.00 +0.090 C ATOM 6 C LIG 1 1.547 -1.637 0.094 0.00 0.00 +0.035 C ATOM 7 C LIG 1 2.930 -1.008 -0.082 0.00 0.00 +0.091 C ATOM 8 C LIG 1 3.922 -1.673 0.891 0.00 0.00 +0.101 C ATOM 9 N LIG 1 3.597 -1.386 2.298 0.00 0.00 -0.314 NA ATOM 10 H LIG 1 4.090 -2.052 2.895 0.00 0.00 +0.122 HD ATOM 11 C LIG 1 2.157 -1.423 2.595 0.00 0.00 +0.093 C BRANCH 7 12 ATOM 12 N LIG 1 2.828 0.437 0.238 0.00 0.00 -0.186 NA ATOM 13 H LIG 1 3.078 0.668 1.204 0.00 0.00 +0.148 HD BRANCH 12 14 ATOM 14 S LIG 1 3.381 1.574 -0.866 0.00 0.00 +0.059 S ATOM 15 O LIG 1 2.773 1.290 -2.147 0.00 0.00 -0.153 OA ATOM 16 O LIG 1 3.263 2.869 -0.233 0.00 0.00 -0.153 OA BRANCH 14 17 ATOM 17 C LIG 1 5.112 1.194 -0.979 0.00 0.00 +0.105 A ATOM 18 C LIG 1 5.964 1.580 0.059 0.00 0.00 +0.029 A ATOM 19 C LIG 1 7.325 1.284 -0.023 0.00 0.00 +0.005 A ATOM 20 C LIG 1 7.842 0.625 -1.146 0.00 0.00 -0.050 A ATOM 21 C LIG 1 9.302 0.283 -1.218 0.00 0.00 +0.044 C ATOM 22 C LIG 1 6.976 0.246 -2.181 0.00 0.00 +0.005 A ATOM 23 C LIG 1 5.613 0.538 -2.106 0.00 0.00 +0.029 A ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 7 12 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 -2.068 -0.274 1.916 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 C LIG 1 -2.642 0.217 0.536 0.00 0.00 +0.043 C ATOM 26 C LIG 1 -2.608 -0.924 -0.492 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -2.091 -0.705 -1.772 0.00 0.00 +0.133 A ATOM 28 C LIG 1 -2.075 -1.724 -2.734 0.00 0.00 +0.046 A ATOM 29 C LIG 1 -2.559 -2.990 -2.428 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -3.058 -3.239 -1.156 0.00 0.00 +0.001 A ATOM 31 O LIG 1 -1.551 0.482 -2.189 0.00 0.00 -0.455 OA ATOM 32 C LIG 1 -1.302 1.449 -1.254 0.00 0.00 +0.133 A ATOM 33 C LIG 1 -0.505 2.510 -1.696 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -0.192 3.561 -0.841 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -0.694 3.565 0.454 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -1.494 2.508 0.894 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -3.082 -2.218 -0.201 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -1.796 1.417 0.051 0.00 0.00 +0.007 A BRANCH 25 39 ATOM 39 C LIG 1 -4.105 0.767 0.684 0.00 0.00 +0.018 C BRANCH 39 40 ATOM 40 C LIG 1 -5.147 -0.151 1.340 0.00 0.00 +0.003 C BRANCH 40 41 ATOM 41 C LIG 1 -6.483 0.561 1.609 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -7.220 1.018 0.353 0.00 0.00 +0.159 C BRANCH 42 44 ATOM 43 C LIG 1 -8.097 0.264 -1.700 0.00 0.00 +0.193 C ATOM 44 O LIG 1 -7.478 -0.112 -0.477 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 25 39 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11