REMARK Name = BDB017868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.007 2.009 0.024 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -2.126 1.881 -1.062 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.047 1.018 -0.941 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.008 0.740 -1.913 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.886 -0.159 -1.327 0.00 0.00 -0.261 N ATOM 6 C LIG 1 0.454 -0.569 0.009 0.00 0.00 +0.163 C ATOM 7 C LIG 1 1.450 -0.322 1.142 0.00 0.00 +0.069 C ATOM 8 O LIG 1 0.087 1.272 -3.004 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.780 0.285 0.207 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -1.633 0.392 1.292 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -2.734 1.254 1.196 0.00 0.00 +0.007 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -4.676 3.319 -1.431 0.00 0.00 +0.049 C ATOM 13 C LIG 1 -4.222 2.942 -0.013 0.00 0.00 +0.111 C BRANCH 13 14 ATOM 14 O LIG 1 -5.341 2.265 0.596 0.00 0.00 -0.382 OA ATOM 15 H LIG 1 -5.350 1.362 0.230 0.00 0.00 +0.211 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.970 4.238 0.800 0.00 0.00 +0.195 C BRANCH 16 17 ATOM 17 O LIG 1 -3.990 3.979 2.208 0.00 0.00 -0.392 OA ATOM 18 H LIG 1 -4.768 3.400 2.336 0.00 0.00 +0.210 HD ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 19 ATOM 19 O LIG 1 -0.080 -1.891 -0.003 0.00 0.00 -0.351 OA BRANCH 19 20 ATOM 20 C LIG 1 0.810 -2.964 -0.254 0.00 0.00 +0.172 C BRANCH 20 21 ATOM 21 C LIG 1 0.184 -4.230 0.297 0.00 0.00 +0.017 C ATOM 22 C LIG 1 0.285 -4.459 1.796 0.00 0.00 +0.012 C ATOM 23 C LIG 1 1.114 -5.292 0.858 0.00 0.00 +0.012 C BRANCH 21 24 ATOM 24 C LIG 1 -1.063 -4.650 -0.453 0.00 0.00 +0.165 C BRANCH 24 25 ATOM 25 O LIG 1 -1.538 -5.924 -0.031 0.00 0.00 -0.394 OA ATOM 26 H LIG 1 -1.911 -5.801 0.857 0.00 0.00 +0.209 HD ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 6 19 BRANCH 5 27 ATOM 27 C LIG 1 2.184 -0.437 -1.919 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 C LIG 1 3.290 0.480 -1.444 0.00 0.00 -0.030 A ATOM 29 C LIG 1 3.221 1.866 -1.657 0.00 0.00 +0.006 A ATOM 30 C LIG 1 4.248 2.708 -1.223 0.00 0.00 +0.019 A ATOM 31 C LIG 1 5.367 2.175 -0.578 0.00 0.00 +0.052 A ATOM 32 C LIG 1 5.455 0.795 -0.374 0.00 0.00 +0.019 A ATOM 33 C LIG 1 4.426 -0.046 -0.809 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 6.422 3.037 -0.132 0.00 0.00 +0.099 C ATOM 35 N LIG 1 7.278 3.730 0.233 0.00 0.00 -0.191 NA ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 12