REMARK Name = BDB033967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.304 -0.789 -0.326 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.300 1.680 -0.640 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -0.583 0.418 -1.123 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -1.390 0.362 -1.731 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.374 1.868 0.368 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 -0.545 4.168 -0.964 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -0.882 2.786 -1.496 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 1.194 -1.170 -0.379 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.039 -0.240 0.186 0.00 0.00 -0.309 N ATOM 10 H LIG 1 1.621 0.635 0.514 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 1.595 -2.238 -0.831 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.496 -0.401 0.244 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 4.153 0.971 0.513 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 5.649 0.984 0.320 0.00 0.00 -0.046 A ATOM 15 C LIG 1 6.511 0.948 1.421 0.00 0.00 +0.004 A ATOM 16 C LIG 1 7.893 0.955 1.234 0.00 0.00 +0.000 A ATOM 17 C LIG 1 8.426 0.999 -0.051 0.00 0.00 +0.000 A ATOM 18 C LIG 1 7.577 1.033 -1.155 0.00 0.00 +0.000 A ATOM 19 C LIG 1 6.194 1.025 -0.972 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 3.889 -1.480 1.287 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 3.327 -1.256 2.626 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 3.676 -0.375 3.001 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 2.320 -1.134 2.524 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 -1.134 -1.990 -0.804 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 -2.601 -1.703 -0.709 0.00 0.00 +0.081 A ATOM 26 S LIG 1 -3.530 -2.266 0.613 0.00 0.00 -0.072 S ATOM 27 C LIG 1 -4.931 -1.521 -0.054 0.00 0.00 +0.042 A ATOM 28 C LIG 1 -4.595 -0.900 -1.249 0.00 0.00 +0.053 A ATOM 29 C LIG 1 -5.508 -0.174 -2.172 0.00 0.00 +0.067 C ATOM 30 N LIG 1 -3.255 -0.988 -1.600 0.00 0.00 -0.249 NA BRANCH 27 31 ATOM 31 C LIG 1 -6.215 -1.604 0.646 0.00 0.00 -0.007 A ATOM 32 C LIG 1 -6.930 -0.441 0.945 0.00 0.00 +0.029 A ATOM 33 C LIG 1 -8.143 -0.560 1.604 0.00 0.00 +0.111 A ATOM 34 N LIG 1 -8.681 -1.738 1.977 0.00 0.00 -0.263 NA ATOM 35 C LIG 1 -7.976 -2.849 1.682 0.00 0.00 +0.111 A ATOM 36 C LIG 1 -6.753 -2.836 1.034 0.00 0.00 +0.029 A ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11