REMARK Name = BDB036595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.424 2.139 -0.202 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.704 0.893 -0.830 0.00 0.00 +0.078 A ATOM 3 C LIG 1 3.030 -0.264 -0.414 0.00 0.00 +0.076 A ATOM 4 C LIG 1 2.113 -0.121 0.623 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.825 1.071 1.258 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.842 0.714 2.220 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.564 -0.592 2.168 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.359 -1.113 1.163 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 2.488 2.240 0.842 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.997 4.457 -0.046 0.00 0.00 +0.277 C ATOM 11 O LIG 1 4.131 3.208 -0.714 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.681 0.879 -1.862 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.891 1.839 -2.144 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.433 -0.149 -2.319 0.00 0.00 +0.119 A ATOM 15 N LIG 1 6.186 0.009 -3.457 0.00 0.00 -0.264 N ATOM 16 H LIG 1 6.244 0.829 -4.048 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.895 -1.078 -3.807 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.604 -1.948 -2.841 0.00 0.00 +0.068 A ATOM 19 C LIG 1 5.701 -1.431 -1.893 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.196 -3.380 -2.787 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.682 -3.567 -2.957 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.051 -3.783 -1.613 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 0.238 1.614 3.089 0.00 0.00 -0.196 N ATOM 24 H LIG 1 0.350 2.609 2.929 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.145 1.267 3.973 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.621 2.547 4.467 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.801 0.210 4.901 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.317 0.715 2.767 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.518 1.484 1.613 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.384 1.036 0.610 0.00 0.00 +0.053 A ATOM 31 C LIG 1 -4.110 -0.154 0.768 0.00 0.00 -0.023 A ATOM 32 C LIG 1 -3.949 -0.883 1.954 0.00 0.00 +0.053 A ATOM 33 C LIG 1 -3.046 -0.463 2.941 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -5.079 -0.641 -0.306 0.00 0.00 +0.087 C ATOM 35 N LIG 1 -4.478 -0.657 -1.663 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 -3.325 -1.566 -1.734 0.00 0.00 +0.105 C ATOM 37 C LIG 1 -5.464 -1.067 -2.679 0.00 0.00 +0.084 C ATOM 38 C LIG 1 -6.694 -0.162 -2.688 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -7.355 -0.135 -1.319 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -6.335 0.257 -0.258 0.00 0.00 +0.024 C ENDBRANCH 31 34 BRANCH 29 41 ATOM 41 O LIG 1 -1.823 2.654 1.422 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -2.706 3.780 1.409 0.00 0.00 +0.277 C ENDBRANCH 29 41 BRANCH 33 43 ATOM 43 O LIG 1 -3.001 -1.174 4.108 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -2.303 -2.409 3.938 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10