REMARK Name = BDB033945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.339 0.797 0.482 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.321 3.148 -0.067 0.00 0.00 +0.213 C ATOM 3 N LIG 1 0.240 2.102 0.831 0.00 0.00 -0.304 N ATOM 4 H LIG 1 0.124 2.372 1.800 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.101 3.038 -1.266 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 0.864 5.588 -0.402 0.00 0.00 +0.013 C ATOM 7 C LIG 1 0.735 4.449 0.594 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -1.883 0.904 0.465 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.544 -0.290 0.229 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -2.025 -1.138 0.427 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -2.482 1.951 0.713 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -4.001 -0.389 0.395 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 -4.571 -1.392 -0.627 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 -6.079 -1.450 -0.654 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -6.821 -0.379 -1.171 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -8.216 -0.426 -1.184 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -8.882 -1.543 -0.684 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.154 -2.615 -0.172 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.759 -2.570 -0.157 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 -4.370 -0.784 1.853 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 -3.629 -0.029 2.872 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 -4.136 -0.067 3.755 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 -3.611 0.958 2.594 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 0.222 0.133 -0.785 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 1.652 -0.269 -0.594 0.00 0.00 +0.082 A ATOM 26 S LIG 1 2.919 0.581 -1.376 0.00 0.00 -0.072 S ATOM 27 C LIG 1 4.073 -0.468 -0.649 0.00 0.00 +0.039 A ATOM 28 C LIG 1 3.403 -1.402 0.140 0.00 0.00 +0.078 A ATOM 29 C LIG 1 4.159 -2.367 0.832 0.00 0.00 +0.029 A ATOM 30 C LIG 1 5.555 -2.372 0.719 0.00 0.00 +0.006 A ATOM 31 C LIG 1 6.222 -1.431 -0.074 0.00 0.00 -0.044 A ATOM 32 C LIG 1 5.474 -0.464 -0.770 0.00 0.00 +0.021 A ATOM 33 N LIG 1 2.022 -1.282 0.161 0.00 0.00 -0.244 NA BRANCH 31 34 ATOM 34 C LIG 1 7.739 -1.472 -0.170 0.00 0.00 +0.013 C ATOM 35 C LIG 1 8.205 -1.743 -1.602 0.00 0.00 +0.012 C ATOM 36 C LIG 1 8.372 -0.190 0.377 0.00 0.00 +0.012 C ENDBRANCH 31 34 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11