REMARK Name = BDB025564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.213 -1.680 1.388 0.00 0.00 +0.241 C ATOM 2 N LIG 1 -2.849 -3.025 1.657 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.926 -3.617 0.671 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -2.827 -4.147 -0.438 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -3.999 -4.716 0.353 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -4.019 -3.915 1.670 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -4.045 -1.387 0.533 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.783 -2.714 0.189 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.192 -2.503 1.135 0.00 0.00 -0.302 N ATOM 10 H LIG 1 0.129 -2.918 2.061 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.767 -2.183 -0.916 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.239 -1.496 0.949 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 1.738 -1.135 2.356 0.00 0.00 +0.231 C ATOM 14 O LIG 1 1.623 -1.901 3.314 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 2.339 0.081 2.495 0.00 0.00 -0.328 N ATOM 16 H LIG 1 2.508 0.361 3.453 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 2.002 0.834 1.898 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 2.388 -1.987 0.056 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 2.977 -0.853 -0.753 0.00 0.00 -0.045 A ATOM 20 C LIG 1 4.155 -0.216 -0.354 0.00 0.00 +0.004 A ATOM 21 C LIG 1 4.636 0.889 -1.064 0.00 0.00 +0.009 A ATOM 22 C LIG 1 3.956 1.381 -2.190 0.00 0.00 -0.018 A ATOM 23 C LIG 1 2.788 0.718 -2.596 0.00 0.00 +0.009 A ATOM 24 C LIG 1 2.302 -0.384 -1.887 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 4.433 2.573 -2.909 0.00 0.00 -0.018 A ATOM 26 C LIG 1 4.675 2.539 -4.292 0.00 0.00 +0.008 A ATOM 27 C LIG 1 5.112 3.677 -4.975 0.00 0.00 +0.001 A ATOM 28 C LIG 1 5.314 4.870 -4.285 0.00 0.00 +0.000 A ATOM 29 C LIG 1 5.080 4.926 -2.913 0.00 0.00 +0.001 A ATOM 30 C LIG 1 4.645 3.786 -2.232 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 -3.789 -6.106 0.601 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -3.002 -6.222 1.159 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -2.554 -0.664 2.327 0.00 0.00 +0.197 C BRANCH 33 34 ATOM 34 N LIG 1 -1.807 0.374 1.618 0.00 0.00 -0.239 N ATOM 35 N LIG 1 -0.794 0.992 2.269 0.00 0.00 -0.064 NA ATOM 36 N LIG 1 -0.213 1.825 1.416 0.00 0.00 -0.126 NA ATOM 37 C LIG 1 -0.879 1.739 0.225 0.00 0.00 +0.147 A ATOM 38 C LIG 1 -1.912 0.839 0.340 0.00 0.00 +0.142 A BRANCH 37 39 ATOM 39 C LIG 1 -0.469 2.524 -1.045 0.00 0.00 +0.156 A ATOM 40 O LIG 1 0.584 3.396 -1.099 0.00 0.00 -0.461 OA ATOM 41 C LIG 1 0.653 3.872 -2.368 0.00 0.00 +0.196 A ATOM 42 C LIG 1 -0.345 3.328 -3.140 0.00 0.00 +0.042 A ATOM 43 C LIG 1 -1.071 2.458 -2.287 0.00 0.00 +0.051 A ENDBRANCH 37 39 ENDBRANCH 33 34 BRANCH 33 45 ATOM 44 C LIG 1 -4.097 -1.136 4.303 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.541 -0.063 3.362 0.00 0.00 +0.016 C ATOM 46 C LIG 1 -4.693 0.731 2.739 0.00 0.00 +0.010 C ENDBRANCH 33 45 ENDBRANCH 1 33 TORSDOF 11