REMARK Name = BDB036560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.928 0.792 -2.001 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.353 0.328 -0.725 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.594 0.630 0.417 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.439 1.383 0.223 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.995 1.841 -1.002 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.203 2.539 -0.690 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.457 2.505 0.621 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.576 1.784 1.192 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.752 1.547 -2.151 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.376 0.841 -4.353 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.765 0.450 -3.042 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.525 -0.472 -0.669 0.00 0.00 -0.297 N ATOM 13 H LIG 1 5.119 -0.287 -1.480 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.961 -1.319 0.290 0.00 0.00 +0.119 A ATOM 15 N LIG 1 4.139 -1.987 1.159 0.00 0.00 -0.264 N ATOM 16 H LIG 1 3.128 -1.957 1.198 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 4.789 -2.793 2.018 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.061 -2.674 1.637 0.00 0.00 +0.068 A ATOM 19 C LIG 1 6.228 -1.784 0.559 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.224 -3.433 2.327 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.042 -4.416 1.529 0.00 0.00 +0.010 C ATOM 22 C LIG 1 7.089 -4.913 2.576 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -1.012 3.158 -1.632 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.872 2.972 -2.619 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -2.532 3.782 -1.299 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.136 4.042 -2.592 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.347 4.858 -0.349 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.424 2.432 -0.581 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -3.418 1.188 -1.226 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -4.058 0.086 -0.645 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -4.769 0.214 0.557 0.00 0.00 -0.011 A ATOM 32 C LIG 1 -4.813 1.479 1.162 0.00 0.00 +0.056 A ATOM 33 C LIG 1 -4.135 2.576 0.610 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -5.455 -0.939 1.160 0.00 0.00 -0.015 A ATOM 35 C LIG 1 -5.202 -1.320 2.483 0.00 0.00 +0.028 A ATOM 36 C LIG 1 -5.869 -2.416 3.008 0.00 0.00 +0.111 A ATOM 37 N LIG 1 -6.765 -3.150 2.316 0.00 0.00 -0.263 NA ATOM 38 C LIG 1 -7.003 -2.771 1.045 0.00 0.00 +0.111 A ATOM 39 C LIG 1 -6.383 -1.693 0.432 0.00 0.00 +0.028 A ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 -2.736 1.007 -2.403 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -3.644 0.810 -3.492 0.00 0.00 +0.277 C ENDBRANCH 29 40 BRANCH 33 42 ATOM 42 O LIG 1 -4.302 3.796 1.206 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -3.560 3.889 2.424 0.00 0.00 +0.277 C ENDBRANCH 33 42 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10