REMARK Name = BDB028991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.979 -4.265 0.734 0.00 0.00 +0.153 C ATOM 2 N LIG 1 4.778 -3.658 0.205 0.00 0.00 -0.302 N ATOM 3 C LIG 1 4.782 -2.272 0.007 0.00 0.00 +0.263 A ATOM 4 O LIG 1 5.754 -1.556 0.229 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 3.526 -1.770 -0.509 0.00 0.00 +0.091 A ATOM 6 C LIG 1 3.045 -0.476 -0.836 0.00 0.00 +0.014 A ATOM 7 C LIG 1 1.755 -0.644 -1.312 0.00 0.00 +0.097 A ATOM 8 N LIG 1 1.443 -1.984 -1.255 0.00 0.00 -0.322 N ATOM 9 C LIG 1 2.524 -2.677 -0.783 0.00 0.00 +0.149 A ATOM 10 N LIG 1 2.560 -4.019 -0.621 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.683 -4.445 -0.126 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 3.676 0.824 -0.718 0.00 0.00 -0.012 A ATOM 13 C LIG 1 4.198 1.246 0.515 0.00 0.00 +0.025 A ATOM 14 C LIG 1 4.812 2.504 0.655 0.00 0.00 +0.081 A ATOM 15 C LIG 1 4.901 3.335 -0.467 0.00 0.00 +0.164 A ATOM 16 C LIG 1 4.378 2.907 -1.689 0.00 0.00 +0.166 A ATOM 17 F LIG 1 4.469 3.720 -2.752 0.00 0.00 -0.202 F ATOM 18 C LIG 1 3.766 1.669 -1.826 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 5.319 2.866 2.012 0.00 0.00 +0.245 C ATOM 20 O LIG 1 5.115 2.155 2.989 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 6.017 4.030 2.140 0.00 0.00 -0.325 N ATOM 22 H LIG 1 6.135 4.659 1.353 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 6.330 4.309 3.059 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 5.485 4.577 -0.414 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 5.427 4.954 -1.315 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.173 -2.561 -1.653 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -0.864 -2.411 -0.568 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -1.766 -1.442 -0.714 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -2.089 -1.784 0.200 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -0.920 -3.120 0.435 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.739 -0.459 -0.790 0.00 0.00 +0.054 A ATOM 32 C LIG 1 -2.800 0.392 -1.901 0.00 0.00 +0.065 A ATOM 33 CL LIG 1 -1.705 0.261 -3.230 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -3.768 1.390 -1.965 0.00 0.00 +0.062 A ATOM 35 C LIG 1 -4.685 1.541 -0.926 0.00 0.00 +0.146 A ATOM 36 F LIG 1 -5.594 2.518 -1.067 0.00 0.00 -0.204 F ATOM 37 C LIG 1 -4.689 0.703 0.203 0.00 0.00 +0.067 A ATOM 38 C LIG 1 -3.681 -0.284 0.245 0.00 0.00 +0.050 A BRANCH 37 39 ATOM 39 N LIG 1 -5.569 0.817 1.284 0.00 0.00 -0.323 N ATOM 40 C LIG 1 -6.296 -0.406 1.707 0.00 0.00 +0.133 C ATOM 41 C LIG 1 -7.666 -0.483 1.012 0.00 0.00 +0.178 C ATOM 42 O LIG 1 -8.455 0.688 1.278 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -7.779 1.865 0.802 0.00 0.00 +0.178 C ATOM 44 C LIG 1 -6.401 2.028 1.466 0.00 0.00 +0.133 C ENDBRANCH 37 39 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7