REMARK Name = BDB012006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.448 0.350 0.183 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.506 -0.383 -0.777 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.943 -1.386 -1.360 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.853 -0.048 -0.819 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.346 1.303 -1.112 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.558 2.488 -1.082 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.092 3.708 -1.563 0.00 0.00 +0.025 A ATOM 8 C LIG 1 2.395 3.805 -2.032 0.00 0.00 +0.002 A ATOM 9 C LIG 1 3.197 2.683 -2.009 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -0.718 2.577 -0.440 0.00 0.00 -0.261 N ATOM 11 C LIG 1 -1.767 3.313 -1.040 0.00 0.00 +0.289 C ATOM 12 O LIG 1 -1.691 3.700 -2.208 0.00 0.00 -0.266 OA ATOM 13 C LIG 1 2.677 1.465 -1.556 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.896 1.663 0.681 0.00 0.00 +0.146 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -2.983 3.567 -0.295 0.00 0.00 +0.222 A ATOM 16 O LIG 1 -2.951 3.752 1.054 0.00 0.00 -0.350 OA ATOM 17 N LIG 1 -4.228 4.008 1.523 0.00 0.00 -0.086 NA ATOM 18 C LIG 1 -5.004 4.036 0.439 0.00 0.00 +0.157 A ATOM 19 C LIG 1 -4.274 3.776 -0.732 0.00 0.00 +0.077 A ENDBRANCH 11 15 BRANCH 1 21 ATOM 20 C LIG 1 -2.797 -1.389 1.480 0.00 0.00 +0.230 C ATOM 21 N LIG 1 -1.749 -0.528 1.319 0.00 0.00 -0.301 N ATOM 22 H LIG 1 -0.960 -0.786 1.906 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 -2.746 -2.184 2.424 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 -4.038 -1.278 0.560 0.00 0.00 +0.137 C ATOM 25 C LIG 1 -4.886 -0.101 1.045 0.00 0.00 +0.034 C BRANCH 24 27 ATOM 26 C LIG 1 -6.001 -2.582 -0.150 0.00 0.00 +0.101 C ATOM 27 N LIG 1 -4.748 -2.572 0.578 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 -4.882 -2.861 1.550 0.00 0.00 +0.122 HD ENDBRANCH 24 27 ENDBRANCH 20 24 ENDBRANCH 1 21 BRANCH 4 29 ATOM 29 C LIG 1 1.740 -1.218 -1.052 0.00 0.00 +0.153 C BRANCH 29 30 ATOM 30 C LIG 1 2.785 -1.446 0.037 0.00 0.00 +0.020 A ATOM 31 C LIG 1 4.181 -1.593 -0.248 0.00 0.00 -0.010 A ATOM 32 C LIG 1 5.094 -1.699 0.839 0.00 0.00 -0.016 A ATOM 33 C LIG 1 6.475 -1.806 0.606 0.00 0.00 +0.023 A ATOM 34 C LIG 1 6.976 -1.837 -0.691 0.00 0.00 +0.018 A ATOM 35 C LIG 1 6.112 -1.770 -1.773 0.00 0.00 +0.016 A ATOM 36 BR LIG 1 8.837 -1.988 -0.981 0.00 0.00 -0.050 Br ATOM 37 C LIG 1 4.624 -1.708 2.157 0.00 0.00 +0.012 A ATOM 38 C LIG 1 3.263 -1.669 2.425 0.00 0.00 +0.046 A ATOM 39 C LIG 1 4.736 -1.655 -1.552 0.00 0.00 +0.010 A ATOM 40 C LIG 1 2.357 -1.582 1.372 0.00 0.00 +0.125 A BRANCH 40 41 ATOM 41 O LIG 1 1.014 -1.648 1.656 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 0.664 -2.993 2.021 0.00 0.00 +0.277 C ENDBRANCH 40 41 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 7