REMARK Name = BDB042156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.986 0.864 -1.012 0.00 0.00 -0.282 N ATOM 2 C LIG 1 5.032 1.651 0.132 0.00 0.00 +0.251 C ATOM 3 O LIG 1 5.952 2.358 0.494 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.775 1.427 0.849 0.00 0.00 +0.077 A ATOM 5 C LIG 1 3.039 0.472 0.147 0.00 0.00 -0.015 A ATOM 6 C LIG 1 1.802 0.057 0.613 0.00 0.00 +0.011 A ATOM 7 C LIG 1 1.305 0.618 1.804 0.00 0.00 -0.030 A ATOM 8 C LIG 1 2.073 1.582 2.501 0.00 0.00 +0.044 A ATOM 9 C LIG 1 3.316 1.987 2.018 0.00 0.00 +0.136 A ATOM 10 F LIG 1 4.027 2.897 2.694 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.783 0.045 -1.075 0.00 0.00 +0.144 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 8.764 -1.427 -4.291 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 8.036 -0.751 -3.571 0.00 0.00 +0.219 C ATOM 14 N LIG 1 6.893 -0.176 -4.066 0.00 0.00 -0.255 N ATOM 15 H LIG 1 6.678 -0.410 -5.026 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 5.840 0.327 -3.335 0.00 0.00 +0.240 C ATOM 17 O LIG 1 4.747 0.493 -3.871 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.153 0.672 -1.869 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.082 -0.396 -1.289 0.00 0.00 +0.041 C ATOM 20 C LIG 1 8.352 -0.481 -2.121 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 -0.045 0.187 2.350 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 -0.976 1.316 2.508 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -1.513 1.771 1.201 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -2.866 1.148 0.750 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -3.087 -0.184 1.326 0.00 0.00 -0.287 NA ATOM 26 C LIG 1 -3.051 -0.151 2.795 0.00 0.00 +0.101 C ATOM 27 C LIG 1 -2.111 0.940 3.374 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.263 -0.911 0.771 0.00 0.00 +0.155 C BRANCH 28 29 ATOM 29 C LIG 1 -5.668 -0.275 0.939 0.00 0.00 +0.064 A ATOM 30 N LIG 1 -5.815 0.842 1.707 0.00 0.00 -0.258 NA ATOM 31 C LIG 1 -7.058 1.345 1.875 0.00 0.00 +0.111 A ATOM 32 C LIG 1 -8.198 0.778 1.339 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -8.056 -0.376 0.583 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -6.785 -0.913 0.386 0.00 0.00 +0.025 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -3.950 -1.388 -0.667 0.00 0.00 +0.064 A ATOM 36 N LIG 1 -4.465 -0.706 -1.726 0.00 0.00 -0.258 NA ATOM 37 C LIG 1 -4.138 -1.128 -2.967 0.00 0.00 +0.111 A ATOM 38 C LIG 1 -3.311 -2.207 -3.220 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -2.779 -2.893 -2.137 0.00 0.00 +0.003 A ATOM 40 C LIG 1 -3.094 -2.480 -0.846 0.00 0.00 +0.025 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 6