REMARK Name = BDB022825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.202 -3.035 -0.646 0.00 0.00 +0.014 C ATOM 2 C LIG 1 0.545 -1.657 -0.046 0.00 0.00 -0.001 C ATOM 3 C LIG 1 1.418 -1.767 1.227 0.00 0.00 +0.151 C ATOM 4 C LIG 1 2.859 -1.998 0.737 0.00 0.00 +0.166 C ATOM 5 C LIG 1 2.894 -1.420 -0.694 0.00 0.00 +0.120 C ATOM 6 C LIG 1 1.484 -0.868 -0.978 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 3.946 -0.441 -0.910 0.00 0.00 -0.326 N ATOM 8 C LIG 1 4.149 0.700 -0.171 0.00 0.00 +0.146 A ATOM 9 C LIG 1 5.244 1.368 -0.700 0.00 0.00 +0.058 A ATOM 10 C LIG 1 5.610 2.569 -0.077 0.00 0.00 +0.129 A ATOM 11 N LIG 1 4.897 2.998 0.982 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 3.851 2.254 1.391 0.00 0.00 +0.225 A ATOM 13 C LIG 1 5.709 0.592 -1.798 0.00 0.00 +0.032 A ATOM 14 N LIG 1 3.408 1.092 0.880 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 4.894 -0.516 -1.903 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 6.686 3.347 -0.479 0.00 0.00 -0.343 N ATOM 17 H LIG 1 6.945 4.003 0.249 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 7.442 2.839 -0.916 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 5 7 BRANCH 3 19 ATOM 19 O LIG 1 0.986 -2.801 2.100 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 1.533 -3.579 1.867 0.00 0.00 +0.210 HD ENDBRANCH 3 19 BRANCH 4 21 ATOM 21 O LIG 1 3.133 -3.412 0.720 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 4.092 -3.511 0.577 0.00 0.00 +0.210 HD ENDBRANCH 4 21 BRANCH 2 23 ATOM 23 C LIG 1 -0.755 -0.877 0.274 0.00 0.00 +0.014 C BRANCH 23 24 ATOM 24 C LIG 1 -1.647 -0.583 -0.939 0.00 0.00 +0.036 C BRANCH 24 25 ATOM 25 C LIG 1 -2.827 0.280 -0.561 0.00 0.00 -0.043 A ATOM 26 C LIG 1 -4.016 -0.304 -0.090 0.00 0.00 +0.032 A ATOM 27 C LIG 1 -5.122 0.454 0.283 0.00 0.00 +0.076 A ATOM 28 C LIG 1 -5.033 1.854 0.188 0.00 0.00 +0.036 A ATOM 29 C LIG 1 -6.149 2.610 0.569 0.00 0.00 +0.016 A ATOM 30 C LIG 1 -7.292 1.963 1.021 0.00 0.00 +0.044 A ATOM 31 C LIG 1 -7.292 0.580 1.073 0.00 0.00 +0.117 A ATOM 32 C LIG 1 -3.846 2.441 -0.275 0.00 0.00 +0.133 A ATOM 33 F LIG 1 -3.749 3.777 -0.367 0.00 0.00 -0.205 F ATOM 34 N LIG 1 -6.233 -0.168 0.719 0.00 0.00 -0.232 NA ATOM 35 C LIG 1 -2.750 1.670 -0.645 0.00 0.00 +0.042 A BRANCH 31 36 ATOM 36 N LIG 1 -8.409 -0.109 1.539 0.00 0.00 -0.343 N ATOM 37 H LIG 1 -8.201 -1.101 1.452 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 -9.245 0.147 1.028 0.00 0.00 +0.144 HD ENDBRANCH 31 36 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 8