REMARK Name = BDB006456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.003 1.418 -3.634 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.286 0.427 -2.559 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.493 0.193 -1.384 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.143 -0.807 -0.644 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.366 -1.256 0.587 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.549 -0.685 1.065 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.214 0.301 0.337 0.00 0.00 +0.037 A ATOM 8 N LIG 1 1.276 -1.175 -1.351 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -1.687 0.758 -0.880 0.00 0.00 +0.023 A ATOM 10 C LIG 1 1.366 -0.442 -2.520 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.481 -0.607 -3.498 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -3.475 0.863 0.896 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -4.415 1.260 -0.035 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -4.278 0.925 -0.978 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -3.629 0.913 2.110 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.785 1.674 0.312 0.00 0.00 +0.054 C ATOM 17 C LIG 1 -5.747 2.888 1.270 0.00 0.00 +0.036 C ATOM 18 C LIG 1 -6.466 2.183 -0.983 0.00 0.00 +0.036 C BRANCH 16 19 ATOM 19 C LIG 1 -6.582 0.463 0.830 0.00 0.00 -0.025 A ATOM 20 C LIG 1 -7.241 0.465 2.072 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -7.958 -0.651 2.516 0.00 0.00 +0.015 A ATOM 22 C LIG 1 -8.026 -1.792 1.724 0.00 0.00 +0.018 A ATOM 23 BR LIG 1 -8.994 -3.300 2.325 0.00 0.00 -0.050 Br ATOM 24 C LIG 1 -7.380 -1.830 0.494 0.00 0.00 +0.015 A ATOM 25 C LIG 1 -6.664 -0.713 0.053 0.00 0.00 +0.007 A ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 26 ATOM 26 C LIG 1 2.210 -2.223 -0.935 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 C LIG 1 3.515 -1.681 -0.401 0.00 0.00 -0.028 A ATOM 28 C LIG 1 3.550 -0.699 0.597 0.00 0.00 +0.006 A ATOM 29 C LIG 1 4.771 -0.232 1.097 0.00 0.00 +0.009 A ATOM 30 C LIG 1 5.991 -0.737 0.623 0.00 0.00 -0.018 A ATOM 31 C LIG 1 5.948 -1.730 -0.367 0.00 0.00 +0.009 A ATOM 32 C LIG 1 4.730 -2.200 -0.869 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 7.274 -0.244 1.150 0.00 0.00 -0.018 A ATOM 34 C LIG 1 7.537 -0.240 2.531 0.00 0.00 +0.008 A ATOM 35 C LIG 1 8.755 0.227 3.032 0.00 0.00 +0.001 A ATOM 36 C LIG 1 9.732 0.699 2.160 0.00 0.00 +0.000 A ATOM 37 C LIG 1 9.493 0.705 0.788 0.00 0.00 +0.001 A ATOM 38 C LIG 1 8.274 0.236 0.288 0.00 0.00 +0.008 A ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 6