REMARK Name = BDB025988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.054 -0.969 0.274 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.587 0.356 0.115 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.223 0.646 0.214 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.720 -0.370 0.463 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.229 -1.679 0.610 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.077 -2.694 0.838 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.129 -1.982 0.520 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -5.513 -3.598 1.609 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.523 -2.080 1.361 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -6.162 -1.682 0.092 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -7.565 -2.047 -0.028 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.380 -2.082 -1.094 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.841 -2.121 -0.893 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -3.444 -1.200 0.183 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -4.078 -1.488 1.495 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.155 -0.065 0.562 0.00 0.00 +0.021 A ATOM 17 C LIG 1 3.001 -0.634 1.493 0.00 0.00 +0.124 A ATOM 18 N LIG 1 4.322 -0.363 1.608 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 4.858 0.524 0.755 0.00 0.00 +0.218 A ATOM 20 N LIG 1 4.124 1.129 -0.193 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 2.807 0.827 -0.265 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 6.202 0.830 0.855 0.00 0.00 -0.298 N ATOM 23 C LIG 1 6.999 0.170 1.879 0.00 0.00 +0.123 C ATOM 24 C LIG 1 7.644 -1.127 1.355 0.00 0.00 +0.103 C ATOM 25 N LIG 1 8.907 -0.923 0.612 0.00 0.00 -0.304 NA ATOM 26 C LIG 1 9.506 -2.225 0.301 0.00 0.00 +0.104 C ATOM 27 C LIG 1 8.729 -0.147 -0.624 0.00 0.00 +0.085 C ATOM 28 C LIG 1 8.326 1.313 -0.393 0.00 0.00 +0.034 C ATOM 29 C LIG 1 6.818 1.514 -0.269 0.00 0.00 +0.109 C ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 30 ATOM 30 N LIG 1 -2.586 1.313 -0.160 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -3.512 0.883 -0.205 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -2.441 2.664 -0.344 0.00 0.00 +0.249 C ATOM 33 O LIG 1 -1.422 3.332 -0.247 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.708 3.367 -0.651 0.00 0.00 +0.049 A ATOM 35 C LIG 1 -4.450 3.103 -1.816 0.00 0.00 +0.070 A ATOM 36 C LIG 1 -5.654 3.804 -2.011 0.00 0.00 +0.051 A ATOM 37 C LIG 1 -6.075 4.752 -1.083 0.00 0.00 +0.124 A ATOM 38 F LIG 1 -7.221 5.412 -1.292 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -5.323 5.031 0.051 0.00 0.00 +0.039 A ATOM 40 C LIG 1 -4.132 4.339 0.268 0.00 0.00 +0.016 A BRANCH 35 41 ATOM 41 C LIG 1 -3.986 2.107 -2.845 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -2.666 2.209 -3.149 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.642 2.231 -4.035 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.195 0.822 -2.451 0.00 0.00 -0.166 F ENDBRANCH 35 41 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 6