REMARK Name = BDB003504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.250 -1.441 1.345 0.00 0.00 +0.039 A ATOM 2 C LIG 1 0.041 -0.753 1.218 0.00 0.00 +0.041 A ATOM 3 C LIG 1 -1.131 -1.328 1.725 0.00 0.00 +0.106 A ATOM 4 C LIG 1 -1.110 -2.574 2.358 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.096 -3.265 2.466 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.270 -2.704 1.956 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 2.634 0.488 0.784 0.00 0.00 -0.308 N ATOM 8 H LIG 1 1.946 1.060 1.256 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 2.529 -0.887 0.823 0.00 0.00 +0.244 C ATOM 10 O LIG 1 3.435 -1.640 0.486 0.00 0.00 -0.270 OA BRANCH 7 11 ATOM 11 C LIG 1 3.860 1.129 0.345 0.00 0.00 +0.145 C BRANCH 11 12 ATOM 12 C LIG 1 4.976 1.066 1.391 0.00 0.00 +0.248 C BRANCH 12 13 ATOM 13 O LIG 1 6.134 1.768 0.943 0.00 0.00 -0.487 OA BRANCH 13 15 ATOM 14 C LIG 1 8.226 1.836 -0.143 0.00 0.00 +0.161 A ATOM 15 C LIG 1 7.068 1.101 0.189 0.00 0.00 +0.162 A ATOM 16 C LIG 1 6.939 -0.217 -0.261 0.00 0.00 +0.049 A ATOM 17 C LIG 1 7.947 -0.805 -1.029 0.00 0.00 +0.004 A ATOM 18 C LIG 1 9.089 -0.081 -1.353 0.00 0.00 +0.004 A ATOM 19 C LIG 1 9.229 1.236 -0.913 0.00 0.00 +0.049 A BRANCH 14 21 ATOM 20 C LIG 1 9.442 3.885 0.041 0.00 0.00 +0.277 C ATOM 21 O LIG 1 8.277 3.126 0.328 0.00 0.00 -0.491 OA ENDBRANCH 14 21 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 3 22 ATOM 22 S LIG 1 -2.654 -0.430 1.562 0.00 0.00 +0.061 S ATOM 23 O LIG 1 -3.728 -1.246 2.089 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 -2.401 0.906 2.057 0.00 0.00 -0.153 OA BRANCH 22 25 ATOM 25 N LIG 1 -2.847 -0.348 -0.127 0.00 0.00 -0.174 NA ATOM 26 C LIG 1 -3.800 0.732 -0.555 0.00 0.00 +0.125 C ATOM 27 C LIG 1 -4.263 0.526 -2.009 0.00 0.00 +0.102 C ATOM 28 N LIG 1 -4.948 -0.753 -2.246 0.00 0.00 -0.296 NA ATOM 29 C LIG 1 -4.572 -1.784 -1.267 0.00 0.00 +0.102 C ATOM 30 C LIG 1 -3.103 -1.656 -0.820 0.00 0.00 +0.125 C BRANCH 28 31 ATOM 31 C LIG 1 -6.391 -0.656 -2.494 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 C LIG 1 -7.241 -0.065 -1.387 0.00 0.00 -0.033 A ATOM 33 C LIG 1 -7.771 -0.879 -0.375 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -8.544 -0.331 0.651 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.807 1.036 0.672 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.302 1.856 -0.334 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.527 1.309 -1.359 0.00 0.00 +0.005 A ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 22 25 ENDBRANCH 3 22 TORSDOF 10