REMARK Name = BDB047106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.778 1.504 0.071 0.00 0.00 +0.080 A ATOM 2 C LIG 1 0.206 2.533 0.838 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -1.181 2.702 0.884 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -2.021 1.846 0.165 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -1.474 0.817 -0.608 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.079 0.653 -0.652 0.00 0.00 +0.044 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -2.309 -0.063 -1.349 0.00 0.00 -0.220 N ATOM 8 N LIG 1 -1.801 -1.042 -2.135 0.00 0.00 -0.060 NA ATOM 9 N LIG 1 -2.804 -1.705 -2.693 0.00 0.00 -0.133 NA ATOM 10 C LIG 1 -3.973 -1.141 -2.265 0.00 0.00 +0.100 A ATOM 11 C LIG 1 -3.682 -0.097 -1.415 0.00 0.00 +0.141 A BRANCH 10 12 ATOM 12 C LIG 1 -5.296 -1.691 -2.689 0.00 0.00 +0.162 C BRANCH 12 13 ATOM 13 N LIG 1 -5.843 -2.763 -1.863 0.00 0.00 -0.322 N ATOM 14 H LIG 1 -5.211 -3.555 -1.782 0.00 0.00 +0.148 HD BRANCH 13 15 ATOM 15 C LIG 1 -6.338 -2.378 -0.615 0.00 0.00 +0.137 A ATOM 16 C LIG 1 -6.286 -3.225 0.501 0.00 0.00 +0.077 A ATOM 17 C LIG 1 -6.815 -2.792 1.713 0.00 0.00 +0.083 A ATOM 18 C LIG 1 -6.676 -3.769 2.743 0.00 0.00 +0.036 A ATOM 19 C LIG 1 -6.051 -4.912 2.302 0.00 0.00 +0.048 A ATOM 20 N LIG 1 -7.391 -1.577 1.869 0.00 0.00 -0.235 NA ATOM 21 C LIG 1 -7.408 -0.842 0.754 0.00 0.00 +0.224 A ATOM 22 S LIG 1 -5.630 -4.812 0.649 0.00 0.00 -0.092 S ATOM 23 N LIG 1 -6.911 -1.165 -0.450 0.00 0.00 -0.220 NA ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 7 BRANCH 1 26 ATOM 24 N LIG 1 3.082 2.103 0.657 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.606 2.850 1.156 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 2.256 1.236 -0.030 0.00 0.00 +0.252 C ATOM 27 O LIG 1 2.632 0.284 -0.706 0.00 0.00 -0.270 OA BRANCH 24 30 ATOM 28 C LIG 1 6.696 1.161 0.317 0.00 0.00 +0.061 A ATOM 29 C LIG 1 5.301 1.110 0.165 0.00 0.00 +0.038 A ATOM 30 C LIG 1 4.487 2.079 0.755 0.00 0.00 +0.034 A ATOM 31 C LIG 1 5.084 3.100 1.506 0.00 0.00 +0.023 A ATOM 32 C LIG 1 6.469 3.158 1.666 0.00 0.00 +0.003 A ATOM 33 C LIG 1 7.276 2.189 1.072 0.00 0.00 +0.015 A BRANCH 28 34 ATOM 34 C LIG 1 7.518 0.099 -0.328 0.00 0.00 +0.339 C ATOM 35 O LIG 1 7.056 -0.917 -0.822 0.00 0.00 -0.245 OA BRANCH 34 37 ATOM 36 C LIG 1 9.690 -0.530 -0.910 0.00 0.00 +0.280 C ATOM 37 O LIG 1 8.834 0.433 -0.294 0.00 0.00 -0.464 OA ENDBRANCH 34 37 ENDBRANCH 28 34 ENDBRANCH 24 30 ENDBRANCH 1 26 BRANCH 2 38 ATOM 38 O LIG 1 0.991 3.394 1.562 0.00 0.00 -0.506 OA ATOM 39 H LIG 1 0.415 4.002 2.062 0.00 0.00 +0.292 HD ENDBRANCH 2 38 TORSDOF 9