REMARK Name = BDB052563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.387 -0.107 0.113 0.00 0.00 +0.195 A ATOM 2 N LIG 1 -0.660 0.843 1.015 0.00 0.00 -0.187 NA ATOM 3 C LIG 1 -1.564 1.763 0.644 0.00 0.00 +0.222 A ATOM 4 C LIG 1 -2.189 1.775 -0.576 0.00 0.00 +0.134 A ATOM 5 C LIG 1 -1.829 0.757 -1.419 0.00 0.00 +0.222 A ATOM 6 N LIG 1 -0.936 -0.193 -1.105 0.00 0.00 -0.187 NA ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 0.782 -1.348 0.590 0.00 0.00 -0.071 S BRANCH 7 8 ATOM 8 C LIG 1 1.696 -1.528 -0.991 0.00 0.00 +0.162 C BRANCH 8 9 ATOM 9 C LIG 1 2.513 -2.810 -0.939 0.00 0.00 +0.318 C ATOM 10 O LIG 1 3.728 -2.923 -0.930 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 1.746 -3.925 -0.939 0.00 0.00 -0.480 OA ATOM 12 H LIG 1 2.395 -4.657 -0.877 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 C LIG 1 2.541 -0.306 -1.411 0.00 0.00 +0.026 C BRANCH 13 14 ATOM 14 C LIG 1 3.258 0.521 -0.333 0.00 0.00 +0.002 C BRANCH 14 15 ATOM 15 C LIG 1 4.330 -0.237 0.450 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 5.052 0.687 1.434 0.00 0.00 -0.000 C BRANCH 16 18 ATOM 17 C LIG 1 7.232 -0.636 1.548 0.00 0.00 +0.004 C ATOM 18 C LIG 1 6.064 -0.043 2.320 0.00 0.00 -0.003 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 19 ATOM 19 O LIG 1 -1.899 2.787 1.508 0.00 0.00 -0.476 OA BRANCH 19 20 ATOM 20 C LIG 1 -1.310 2.652 2.807 0.00 0.00 +0.235 C BRANCH 20 21 ATOM 21 C LIG 1 -1.793 3.801 3.695 0.00 0.00 +0.076 C BRANCH 21 22 ATOM 22 C LIG 1 -3.231 3.634 4.129 0.00 0.00 -0.044 A ATOM 23 C LIG 1 -3.543 2.927 5.298 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -4.872 2.759 5.690 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.901 3.291 4.915 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.602 3.990 3.747 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.274 4.159 3.354 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 3 19 BRANCH 5 28 ATOM 28 O LIG 1 -2.453 0.732 -2.652 0.00 0.00 -0.476 OA BRANCH 28 29 ATOM 29 C LIG 1 -2.011 -0.319 -3.521 0.00 0.00 +0.235 C BRANCH 29 30 ATOM 30 C LIG 1 -2.760 -1.623 -3.239 0.00 0.00 +0.076 C BRANCH 30 31 ATOM 31 C LIG 1 -2.210 -2.770 -4.046 0.00 0.00 -0.044 A ATOM 32 C LIG 1 -1.234 -3.613 -3.498 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -0.701 -4.660 -4.250 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -1.137 -4.873 -5.557 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.106 -4.038 -6.112 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.640 -2.989 -5.361 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 17