REMARK Name = BDB064511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.140 -1.721 0.223 0.00 0.00 -0.226 OA ATOM 2 C LIG 1 -2.026 -1.208 0.180 0.00 0.00 +0.403 C ATOM 3 N LIG 1 -0.964 -1.601 0.994 0.00 0.00 -0.264 N ATOM 4 C LIG 1 0.448 -1.245 0.775 0.00 0.00 +0.084 C ATOM 5 C LIG 1 1.031 -2.153 -0.336 0.00 0.00 +0.027 C ATOM 6 C LIG 1 0.330 -3.566 -0.452 0.00 0.00 +0.066 C ATOM 7 N LIG 1 1.302 -4.664 -0.702 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 2.202 -4.306 -1.796 0.00 0.00 +0.085 C ATOM 9 C LIG 1 3.136 -3.187 -1.336 0.00 0.00 +0.016 C ATOM 10 C LIG 1 0.613 -5.932 -0.944 0.00 0.00 +0.085 C ATOM 11 C LIG 1 -0.092 -6.413 0.329 0.00 0.00 +0.016 C ATOM 12 C LIG 1 -0.384 -5.291 1.327 0.00 0.00 +0.008 C ATOM 13 C LIG 1 -0.741 -3.985 0.609 0.00 0.00 +0.024 C ATOM 14 C LIG 1 2.557 -2.332 -0.204 0.00 0.00 +0.008 C ATOM 15 C LIG 1 -1.105 -2.898 1.619 0.00 0.00 +0.116 C ENDROOT BRANCH 4 16 ATOM 16 C LIG 1 0.662 0.282 0.615 0.00 0.00 +0.023 C BRANCH 16 17 ATOM 17 C LIG 1 2.014 0.815 1.101 0.00 0.00 +0.009 C BRANCH 17 18 ATOM 18 C LIG 1 2.001 2.346 1.192 0.00 0.00 +0.074 C BRANCH 18 19 ATOM 19 C LIG 1 3.343 2.876 1.569 0.00 0.00 +0.108 A ATOM 20 N LIG 1 3.555 3.615 2.709 0.00 0.00 -0.342 N ATOM 21 H LIG 1 2.853 3.866 3.392 0.00 0.00 +0.167 HD ATOM 22 C LIG 1 4.883 3.958 2.754 0.00 0.00 +0.067 A ATOM 23 C LIG 1 5.426 3.389 1.607 0.00 0.00 +0.090 A ATOM 24 C LIG 1 6.792 3.547 1.336 0.00 0.00 +0.046 A ATOM 25 C LIG 1 7.576 4.283 2.239 0.00 0.00 +0.034 A ATOM 26 C LIG 1 7.003 4.850 3.390 0.00 0.00 +0.034 A ATOM 27 BR LIG 1 8.010 5.861 4.652 0.00 0.00 -0.049 Br ATOM 28 BR LIG 1 9.422 4.460 1.810 0.00 0.00 -0.049 Br ATOM 29 C LIG 1 5.635 4.696 3.672 0.00 0.00 +0.044 A ATOM 30 N LIG 1 4.463 2.728 0.888 0.00 0.00 -0.232 NA ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 BRANCH 2 31 ATOM 31 O LIG 1 -1.701 -0.222 -0.698 0.00 0.00 -0.449 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.737 0.142 -1.633 0.00 0.00 +0.246 C BRANCH 32 33 ATOM 33 C LIG 1 -3.784 1.062 -0.991 0.00 0.00 +0.088 C ATOM 34 C LIG 1 -3.356 2.526 -1.008 0.00 0.00 -0.029 A ATOM 35 C LIG 1 -4.283 3.300 -1.742 0.00 0.00 -0.014 A ATOM 36 C LIG 1 -4.101 4.664 -1.887 0.00 0.00 +0.009 A ATOM 37 C LIG 1 -2.984 5.254 -1.290 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -2.069 4.481 -0.557 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.333 2.434 -2.229 0.00 0.00 -0.014 A ATOM 40 C LIG 1 -6.459 2.717 -2.985 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -7.330 1.670 -3.300 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -7.076 0.362 -2.855 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.943 0.075 -2.094 0.00 0.00 +0.005 A ATOM 44 C LIG 1 -2.252 3.105 -0.409 0.00 0.00 +0.005 A ATOM 45 C LIG 1 -5.075 1.115 -1.798 0.00 0.00 -0.029 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 7