REMARK Name = BDB022558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.336 -1.071 0.130 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.341 0.234 0.677 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.158 0.809 1.146 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.060 0.111 1.072 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.059 -1.177 0.513 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.122 -1.761 0.047 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.568 -5.350 -1.945 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -4.817 -3.920 -1.792 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -3.688 -3.132 -2.335 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.643 -1.678 -1.816 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.561 -1.613 -0.333 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.949 -2.865 0.359 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.112 -3.556 -0.388 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 1.308 0.719 1.557 0.00 0.00 +0.018 A ATOM 15 C LIG 1 1.460 1.122 2.892 0.00 0.00 +0.131 A ATOM 16 F LIG 1 0.460 0.946 3.769 0.00 0.00 -0.205 F ATOM 17 C LIG 1 2.643 1.695 3.352 0.00 0.00 +0.039 A ATOM 18 C LIG 1 3.710 1.881 2.475 0.00 0.00 +0.008 A ATOM 19 C LIG 1 3.597 1.494 1.132 0.00 0.00 -0.033 A ATOM 20 C LIG 1 2.396 0.914 0.687 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 4.753 1.701 0.177 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 5.937 0.915 0.542 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 7.087 1.229 -0.311 0.00 0.00 +0.111 C ATOM 24 C LIG 1 8.051 0.096 0.000 0.00 0.00 +0.145 C ATOM 25 C LIG 1 7.161 -1.079 0.408 0.00 0.00 +0.043 C ATOM 26 C LIG 1 5.741 -0.528 0.363 0.00 0.00 +0.086 C BRANCH 24 27 ATOM 27 S LIG 1 9.112 -0.292 -1.372 0.00 0.00 -0.030 S ATOM 28 O LIG 1 10.054 -1.303 -0.929 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 8.290 -0.513 -2.547 0.00 0.00 -0.174 OA ATOM 30 C LIG 1 10.035 1.205 -1.631 0.00 0.00 +0.194 C ENDBRANCH 24 27 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 31 ATOM 31 N LIG 1 -3.599 0.872 0.702 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -4.327 0.273 0.315 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -3.910 2.125 1.160 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -3.164 2.951 1.667 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -5.361 2.430 1.022 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -6.017 2.689 -0.255 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -7.338 2.961 -0.270 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -8.119 2.999 0.992 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -9.320 3.232 0.986 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -7.407 2.759 2.140 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -7.936 2.802 3.005 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -6.062 2.486 2.166 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -5.194 2.679 -1.505 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -5.900 3.107 -2.586 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -4.103 3.475 -1.421 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -4.764 1.428 -1.809 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 8