REMARK Name = BDB022557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.636 0.914 -0.403 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.623 -0.500 -0.420 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.430 -1.194 -0.630 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.780 -0.504 -0.818 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.761 0.899 -0.784 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.430 1.601 -0.580 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -3.927 5.631 -0.116 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -4.163 4.247 0.284 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.442 3.374 -0.878 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.266 2.467 -1.302 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -2.871 1.575 -0.186 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -2.969 2.196 1.162 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -3.032 3.737 1.091 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.040 -1.234 -1.031 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.209 -2.109 -2.113 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.216 -2.288 -2.999 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.400 -2.801 -2.313 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.459 -2.629 -1.424 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.332 -1.762 -0.330 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.120 -1.074 -0.143 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.479 -1.583 0.647 0.00 0.00 +0.120 C BRANCH 21 22 ATOM 22 N LIG 1 6.681 -1.098 -0.021 0.00 0.00 -0.288 NA ATOM 23 C LIG 1 6.704 0.369 -0.360 0.00 0.00 +0.085 C ATOM 24 C LIG 1 8.255 0.218 -0.239 0.00 0.00 +0.042 C ATOM 25 C LIG 1 6.161 1.322 0.713 0.00 0.00 +0.178 C ATOM 26 O LIG 1 6.891 1.229 1.946 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 7.501 -0.049 2.187 0.00 0.00 +0.178 C ATOM 28 C LIG 1 7.842 -0.786 0.885 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 29 ATOM 29 N LIG 1 -2.874 -1.117 -0.210 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.612 -0.426 -0.080 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -3.168 -2.454 -0.166 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -2.410 -3.401 -0.323 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.618 -2.703 0.069 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -5.285 -2.469 1.345 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -6.602 -2.733 1.455 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -7.370 -3.256 0.298 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -8.569 -3.485 0.385 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -6.649 -3.460 -0.852 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -7.168 -3.834 -1.639 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -5.306 -3.199 -0.971 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -4.475 -1.975 2.504 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -3.374 -2.728 2.732 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -5.187 -1.973 3.663 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.062 -0.696 2.314 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7