REMARK Name = BDB026890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.460 0.123 -1.429 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.335 1.037 -2.279 0.00 0.00 -0.023 A ATOM 3 C LIG 1 1.813 0.646 -3.541 0.00 0.00 +0.005 A ATOM 4 C LIG 1 2.597 1.511 -4.308 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.904 2.784 -3.834 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.422 3.197 -2.596 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.639 2.334 -1.827 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.979 -1.343 -1.420 0.00 0.00 +0.186 C ATOM 9 O LIG 1 0.684 -2.108 -2.350 0.00 0.00 -0.290 OA BRANCH 8 14 ATOM 10 C LIG 1 4.153 -0.556 2.985 0.00 0.00 +0.122 A ATOM 11 C LIG 1 3.895 -1.891 2.664 0.00 0.00 +0.071 A ATOM 12 C LIG 1 3.103 -2.173 1.543 0.00 0.00 +0.051 A ATOM 13 C LIG 1 2.544 -1.181 0.731 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.794 -1.845 -0.302 0.00 0.00 +0.044 A ATOM 15 C LIG 1 1.965 -3.206 -0.086 0.00 0.00 +0.095 A ATOM 16 C LIG 1 2.834 0.159 1.071 0.00 0.00 +0.014 A ATOM 17 N LIG 1 2.736 -3.389 1.022 0.00 0.00 -0.360 N ATOM 18 H LIG 1 3.011 -4.285 1.403 0.00 0.00 +0.165 HD ATOM 19 C LIG 1 3.629 0.458 2.191 0.00 0.00 +0.046 A BRANCH 10 21 ATOM 20 C LIG 1 5.256 0.952 4.459 0.00 0.00 +0.277 C ATOM 21 O LIG 1 4.936 -0.385 4.095 0.00 0.00 -0.495 OA ENDBRANCH 10 21 ENDBRANCH 8 14 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 -0.949 0.093 -1.898 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -0.965 -0.302 -2.840 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -1.633 1.384 -1.856 0.00 0.00 +0.086 C BRANCH 24 25 ATOM 25 C LIG 1 -3.137 1.235 -2.143 0.00 0.00 +0.050 C BRANCH 25 26 ATOM 26 C LIG 1 -3.897 0.555 -1.026 0.00 0.00 -0.046 A ATOM 27 C LIG 1 -4.077 -0.836 -1.037 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -4.762 -1.470 0.000 0.00 0.00 +0.029 A ATOM 29 C LIG 1 -5.258 -0.708 1.061 0.00 0.00 +0.105 A ATOM 30 C LIG 1 -5.096 0.679 1.084 0.00 0.00 +0.029 A ATOM 31 C LIG 1 -4.411 1.306 0.042 0.00 0.00 +0.005 A BRANCH 29 32 ATOM 32 S LIG 1 -6.108 -1.524 2.383 0.00 0.00 +0.056 S ATOM 33 O LIG 1 -6.718 -0.524 3.230 0.00 0.00 -0.153 OA ATOM 34 O LIG 1 -6.848 -2.636 1.836 0.00 0.00 -0.153 OA BRANCH 32 35 ATOM 35 N LIG 1 -4.821 -2.143 3.278 0.00 0.00 -0.204 NA ATOM 36 H LIG 1 -4.808 -1.687 4.192 0.00 0.00 +0.144 HD ATOM 37 H LIG 1 -3.925 -2.058 2.799 0.00 0.00 +0.144 HD ENDBRANCH 32 35 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 10