REMARK Name = BDB064591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.963 -2.159 0.364 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.445 -1.033 -0.237 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.989 -0.663 -1.009 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.287 -2.925 1.046 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.570 -0.205 -0.646 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -3.079 -1.476 -0.841 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -2.477 -2.386 0.142 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -2.710 -3.758 -0.482 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -2.539 -3.500 -1.980 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.061 -2.071 -2.173 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -3.880 0.501 -1.613 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -3.267 -4.458 -2.736 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -4.210 -4.382 -2.509 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -3.754 0.332 0.797 0.00 0.00 +0.164 C BRANCH 14 17 ATOM 15 C LIG 1 -1.806 3.596 0.854 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -2.140 2.171 1.204 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -3.355 1.744 0.727 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -3.756 2.263 -0.048 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -1.378 1.465 1.855 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -5.215 0.179 1.333 0.00 0.00 -0.011 C ATOM 21 C LIG 1 -5.293 0.760 2.762 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -6.248 0.915 0.457 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -5.626 -1.304 1.413 0.00 0.00 +0.013 C ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 1.003 -0.851 -0.350 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 1.415 -1.530 -1.671 0.00 0.00 +0.231 C ATOM 26 O LIG 1 0.640 -1.691 -2.614 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 2.716 -1.924 -1.772 0.00 0.00 -0.328 N ATOM 28 H LIG 1 3.398 -1.755 -1.043 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 3.020 -2.361 -2.631 0.00 0.00 +0.145 HD ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 1.362 0.641 -0.374 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 2.842 0.914 -0.248 0.00 0.00 -0.045 A ATOM 32 C LIG 1 3.498 0.718 0.970 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.872 0.952 1.081 0.00 0.00 +0.010 A ATOM 34 C LIG 1 5.640 1.386 -0.016 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.960 1.592 -1.229 0.00 0.00 +0.010 A ATOM 36 C LIG 1 3.584 1.359 -1.346 0.00 0.00 +0.004 A BRANCH 34 37 ATOM 37 C LIG 1 7.094 1.623 0.128 0.00 0.00 +0.071 A ATOM 38 N LIG 1 7.514 1.974 1.373 0.00 0.00 -0.252 NA ATOM 39 C LIG 1 8.837 2.206 1.555 0.00 0.00 +0.149 A ATOM 40 C LIG 1 9.777 2.097 0.550 0.00 0.00 +0.141 A ATOM 41 F LIG 1 11.071 2.336 0.791 0.00 0.00 -0.204 F ATOM 42 C LIG 1 9.356 1.729 -0.716 0.00 0.00 +0.042 A ATOM 43 C LIG 1 7.998 1.487 -0.932 0.00 0.00 +0.031 A ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 24 TORSDOF 10