REMARK Name = BDB013531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.099 1.994 0.123 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.652 2.854 -0.899 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -1.587 3.746 -1.670 0.00 0.00 +0.044 C ATOM 4 C LIG 1 0.713 2.866 -1.229 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.631 2.058 -0.550 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.206 1.203 0.472 0.00 0.00 -0.039 A ATOM 7 C LIG 1 -0.158 1.188 0.799 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.548 1.915 0.581 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -3.972 -1.356 -0.991 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -5.232 -1.643 -0.361 0.00 0.00 -0.486 OA ATOM 11 C LIG 1 -6.022 -0.590 -0.021 0.00 0.00 +0.147 A ATOM 12 C LIG 1 -5.687 0.310 0.993 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -6.565 1.329 1.370 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -7.803 1.430 0.730 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -8.155 0.516 -0.272 0.00 0.00 +0.004 A ATOM 16 S LIG 1 -4.141 0.103 1.812 0.00 0.00 +0.065 S ATOM 17 O LIG 1 -4.053 1.089 2.865 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -3.987 -1.297 2.132 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -3.048 0.512 0.575 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -7.269 -0.497 -0.640 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -3.359 0.050 -0.821 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -3.505 -3.862 -0.813 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -2.946 -2.456 -0.654 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.181 0.333 1.267 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 3.259 -0.350 0.415 0.00 0.00 -0.039 A ATOM 26 C LIG 1 4.628 -0.309 0.720 0.00 0.00 +0.009 A ATOM 27 C LIG 1 5.521 -1.007 -0.083 0.00 0.00 -0.029 A ATOM 28 C LIG 1 7.005 -1.141 0.054 0.00 0.00 +0.120 C ATOM 29 N LIG 1 7.449 -1.807 -1.187 0.00 0.00 -0.297 NA ATOM 30 C LIG 1 6.262 -2.449 -1.790 0.00 0.00 +0.120 C ATOM 31 C LIG 1 8.540 -2.738 -0.959 0.00 0.00 +0.105 C ATOM 32 C LIG 1 5.091 -1.759 -1.168 0.00 0.00 -0.029 A ATOM 33 C LIG 1 3.753 -1.830 -1.498 0.00 0.00 +0.005 A ATOM 34 C LIG 1 2.844 -1.126 -0.702 0.00 0.00 +0.004 A ENDBRANCH 24 25 BRANCH 24 35 ATOM 35 C LIG 1 2.611 1.037 2.570 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 3.057 2.466 2.408 0.00 0.00 +0.306 C ATOM 37 O LIG 1 2.432 3.458 2.746 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 4.274 2.597 1.851 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 4.392 3.569 1.791 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 6 24 TORSDOF 8