REMARK Name = BDB029053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.315 -2.095 3.165 0.00 0.00 +0.153 C ATOM 2 N LIG 1 3.519 -1.943 1.966 0.00 0.00 -0.302 N ATOM 3 C LIG 1 3.943 -1.002 1.020 0.00 0.00 +0.263 A ATOM 4 O LIG 1 4.954 -0.316 1.147 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 3.071 -0.928 -0.133 0.00 0.00 +0.091 A ATOM 6 C LIG 1 3.067 -0.148 -1.322 0.00 0.00 +0.014 A ATOM 7 C LIG 1 1.971 -0.562 -2.061 0.00 0.00 +0.097 A ATOM 8 N LIG 1 1.321 -1.547 -1.357 0.00 0.00 -0.322 N ATOM 9 C LIG 1 1.983 -1.772 -0.181 0.00 0.00 +0.149 A ATOM 10 N LIG 1 1.590 -2.677 0.747 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.384 -2.720 1.777 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 3.965 0.903 -1.766 0.00 0.00 -0.012 A ATOM 13 C LIG 1 4.281 1.969 -0.913 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.163 2.978 -1.328 0.00 0.00 +0.081 A ATOM 15 C LIG 1 5.707 2.940 -2.616 0.00 0.00 +0.164 A ATOM 16 C LIG 1 5.388 1.875 -3.458 0.00 0.00 +0.166 A ATOM 17 F LIG 1 5.905 1.816 -4.695 0.00 0.00 -0.202 F ATOM 18 C LIG 1 4.527 0.862 -3.045 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 5.477 4.056 -0.360 0.00 0.00 +0.245 C ATOM 20 O LIG 1 4.671 4.435 0.477 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 6.734 4.598 -0.435 0.00 0.00 -0.325 N ATOM 22 H LIG 1 6.971 5.191 0.354 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.494 4.022 -0.785 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 6.529 3.918 -3.110 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 6.478 4.697 -2.524 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.140 -2.264 -1.801 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -1.135 -1.678 -1.227 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -1.278 -1.874 0.137 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.504 -2.343 0.615 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -1.953 -1.133 -1.965 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.353 -1.466 0.970 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -2.331 -1.813 2.321 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 -1.051 -2.728 3.025 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -3.387 -1.409 3.116 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -4.445 -0.701 2.664 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -4.487 -0.362 1.358 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -3.443 -0.723 0.503 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -5.555 0.389 0.922 0.00 0.00 -0.307 N ATOM 39 C LIG 1 -6.028 0.421 -0.478 0.00 0.00 +0.103 C ATOM 40 C LIG 1 -6.842 -0.854 -0.767 0.00 0.00 +0.182 C ATOM 41 O LIG 1 -8.062 -0.678 0.015 0.00 0.00 -0.373 OA ATOM 42 C LIG 1 -7.875 0.604 0.683 0.00 0.00 +0.137 C ATOM 43 C LIG 1 -7.169 1.430 -0.377 0.00 0.00 +0.058 C ATOM 44 C LIG 1 -6.772 0.442 1.765 0.00 0.00 +0.138 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7