REMARK Name = BDB053523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.263 1.136 -2.131 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -0.293 1.517 -0.942 0.00 0.00 -0.263 N ATOM 3 H LIG 1 -1.272 1.620 -0.705 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 0.605 1.801 0.014 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 1.799 1.640 -0.578 0.00 0.00 +0.094 A ATOM 6 C LIG 1 1.622 1.229 -1.929 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.055 1.873 0.147 0.00 0.00 +0.004 A ATOM 8 C LIG 1 4.287 1.874 -0.521 0.00 0.00 +0.034 A ATOM 9 C LIG 1 5.477 2.078 0.182 0.00 0.00 +0.049 A ATOM 10 C LIG 1 5.453 2.298 1.558 0.00 0.00 +0.024 A ATOM 11 C LIG 1 4.235 2.308 2.235 0.00 0.00 +0.002 A ATOM 12 C LIG 1 3.046 2.095 1.533 0.00 0.00 +0.010 A BRANCH 9 13 ATOM 13 N LIG 1 6.732 2.035 -0.487 0.00 0.00 -0.216 N ATOM 14 H LIG 1 7.509 2.552 -0.079 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 7.244 0.587 -1.195 0.00 0.00 +0.072 S ATOM 16 O LIG 1 8.639 0.778 -1.534 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 6.281 0.172 -2.193 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 7.175 -0.566 0.158 0.00 0.00 +0.108 A ATOM 19 C LIG 1 6.043 -1.369 0.329 0.00 0.00 +0.029 A ATOM 20 C LIG 1 6.000 -2.276 1.388 0.00 0.00 +0.002 A ATOM 21 C LIG 1 7.087 -2.386 2.258 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.222 -1.596 2.071 0.00 0.00 +0.002 A ATOM 23 C LIG 1 8.273 -0.685 1.016 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 26 ATOM 24 O LIG 1 -2.161 0.631 -4.696 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 -1.736 0.648 -3.542 0.00 0.00 +0.249 C ATOM 26 N LIG 1 -0.388 0.789 -3.299 0.00 0.00 -0.267 N ATOM 27 H LIG 1 0.176 0.733 -4.141 0.00 0.00 +0.157 HD BRANCH 25 28 ATOM 28 C LIG 1 -2.699 0.471 -2.441 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -2.556 -0.585 -1.536 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -3.478 -0.730 -0.499 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -4.562 0.156 -0.374 0.00 0.00 -0.033 A ATOM 32 C LIG 1 -4.701 1.198 -1.304 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -3.780 1.350 -2.342 0.00 0.00 +0.013 A BRANCH 31 34 ATOM 34 C LIG 1 -5.556 0.004 0.762 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 -6.084 -1.361 0.894 0.00 0.00 -0.294 NA ATOM 36 C LIG 1 -6.757 -1.528 2.200 0.00 0.00 +0.113 C ATOM 37 C LIG 1 -7.764 -2.687 2.179 0.00 0.00 +0.175 C ATOM 38 O LIG 1 -8.850 -2.451 1.272 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 -8.481 -1.639 0.150 0.00 0.00 +0.175 C ATOM 40 C LIG 1 -6.990 -1.742 -0.213 0.00 0.00 +0.113 C ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 1 26 TORSDOF 8