REMARK Name = BDB052677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.232 -0.813 0.284 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -1.751 -0.380 0.482 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -1.477 0.830 0.430 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.778 -1.280 0.836 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -0.764 -2.733 0.712 0.00 0.00 +0.079 C ATOM 6 C LIG 1 0.508 -3.178 1.472 0.00 0.00 +0.025 C ATOM 7 C LIG 1 0.920 -1.957 2.290 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -0.722 -3.257 -0.739 0.00 0.00 +0.053 C ATOM 9 C LIG 1 -1.508 -2.486 -1.804 0.00 0.00 +0.116 C ATOM 10 C LIG 1 -3.026 -2.517 -1.669 0.00 0.00 +0.033 C ATOM 11 C LIG 1 0.466 -0.790 1.423 0.00 0.00 +0.162 C ATOM 12 C LIG 1 -3.605 -2.173 -0.306 0.00 0.00 +0.034 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -5.192 0.599 -0.309 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -3.864 0.275 -0.476 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -3.228 1.013 -0.764 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -5.968 -0.114 0.329 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -5.665 1.871 -1.065 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -4.836 3.099 -0.698 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -7.853 2.584 -1.855 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -7.078 2.136 -0.708 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -7.476 1.259 -0.353 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 11 22 ATOM 22 C LIG 1 1.530 -0.426 0.366 0.00 0.00 +0.234 C ATOM 23 N LIG 1 2.565 0.337 0.864 0.00 0.00 -0.303 N ATOM 24 H LIG 1 2.492 0.750 1.782 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 1.492 -0.829 -0.793 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 3.668 0.776 0.025 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 4.017 2.215 0.393 0.00 0.00 -0.023 A ATOM 28 C LIG 1 3.298 3.263 -0.209 0.00 0.00 +0.006 A ATOM 29 C LIG 1 3.555 4.593 0.127 0.00 0.00 +0.000 A ATOM 30 C LIG 1 4.527 4.897 1.076 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.238 3.871 1.694 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.982 2.539 1.361 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 4.849 -0.192 0.062 0.00 0.00 -0.023 A ATOM 34 C LIG 1 5.746 -0.216 -1.021 0.00 0.00 +0.006 A ATOM 35 C LIG 1 6.850 -1.072 -1.018 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.078 -1.913 0.068 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.204 -1.899 1.153 0.00 0.00 +0.000 A ATOM 38 C LIG 1 5.099 -1.044 1.152 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 11 22 BRANCH 9 39 ATOM 39 O LIG 1 -1.195 -3.045 -3.089 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 -1.408 -3.993 -3.071 0.00 0.00 +0.210 HD ENDBRANCH 9 39 TORSDOF 8