REMARK Name = BDB008809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.289 -1.064 1.103 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.933 -1.373 1.148 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.423 -2.060 2.238 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.911 -2.299 2.105 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.263 -1.747 0.962 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -1.149 -2.449 3.296 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.431 -2.078 3.203 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.175 -1.126 0.364 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -3.018 -1.415 2.179 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.624 -1.745 0.431 0.00 0.00 +0.018 A ATOM 11 C LIG 1 3.595 -0.929 1.031 0.00 0.00 +0.021 A ATOM 12 C LIG 1 4.898 -0.888 0.497 0.00 0.00 +0.001 A ATOM 13 C LIG 1 6.076 -0.172 0.841 0.00 0.00 +0.027 A ATOM 14 C LIG 1 7.063 -0.539 -0.045 0.00 0.00 +0.086 A ATOM 15 N LIG 1 6.531 -1.458 -0.909 0.00 0.00 -0.350 N ATOM 16 C LIG 1 7.261 -2.102 -1.979 0.00 0.00 +0.149 C ATOM 17 C LIG 1 5.203 -1.686 -0.608 0.00 0.00 +0.049 A ATOM 18 C LIG 1 4.254 -2.532 -1.202 0.00 0.00 +0.027 A ATOM 19 C LIG 1 2.963 -2.548 -0.662 0.00 0.00 +0.013 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 -2.888 -0.420 0.025 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -2.611 -0.837 -0.856 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 -5.108 -1.417 -0.323 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -4.335 -0.163 0.090 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 -4.634 1.044 -0.812 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -4.480 0.949 -2.357 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -5.615 1.990 -2.456 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -6.100 1.490 -1.078 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 -3.310 -2.457 4.366 0.00 0.00 +0.375 C ATOM 29 O LIG 1 -2.978 -3.051 5.378 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 -4.600 -2.072 4.213 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 -5.030 -2.382 5.036 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 0.240 -0.313 -0.842 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 0.689 1.101 -0.560 0.00 0.00 -0.028 A ATOM 34 C LIG 1 1.971 1.526 -0.935 0.00 0.00 +0.006 A ATOM 35 C LIG 1 2.398 2.829 -0.666 0.00 0.00 +0.013 A ATOM 36 C LIG 1 1.548 3.739 -0.022 0.00 0.00 +0.055 A ATOM 37 C LIG 1 0.263 3.319 0.344 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.162 2.014 0.077 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 2.023 5.144 0.258 0.00 0.00 +0.417 C ATOM 40 F LIG 1 1.125 5.895 0.955 0.00 0.00 -0.166 F ATOM 41 F LIG 1 3.175 5.173 0.983 0.00 0.00 -0.166 F ATOM 42 F LIG 1 2.283 5.840 -0.884 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 9