REMARK Name = BDB054729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.095 1.060 -0.785 0.00 0.00 -0.044 A ATOM 2 C LIG 1 2.648 -0.259 -0.595 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.438 -0.504 0.083 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.740 -1.690 0.436 0.00 0.00 +0.027 A ATOM 5 C LIG 1 -0.404 -1.320 1.102 0.00 0.00 +0.087 A ATOM 6 N LIG 1 -0.443 0.054 1.150 0.00 0.00 -0.341 N ATOM 7 C LIG 1 0.688 0.580 0.550 0.00 0.00 +0.049 A ATOM 8 C LIG 1 1.114 1.905 0.360 0.00 0.00 +0.026 A ATOM 9 C LIG 1 2.322 2.125 -0.312 0.00 0.00 +0.006 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 4.409 1.316 -1.496 0.00 0.00 +0.078 C BRANCH 10 11 ATOM 11 C LIG 1 5.608 0.769 -0.696 0.00 0.00 +0.230 C BRANCH 11 12 ATOM 12 C LIG 1 6.640 1.903 -0.552 0.00 0.00 +0.334 C ATOM 13 O LIG 1 7.707 1.971 -1.146 0.00 0.00 -0.248 OA BRANCH 12 14 ATOM 14 O LIG 1 6.258 2.858 0.339 0.00 0.00 -0.479 OA ATOM 15 H LIG 1 5.404 2.684 0.782 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 O LIG 1 6.065 -0.408 -1.365 0.00 0.00 -0.365 OA BRANCH 16 17 ATOM 17 C LIG 1 7.035 -1.142 -0.618 0.00 0.00 +0.160 C BRANCH 17 19 ATOM 18 C LIG 1 8.435 -3.235 -0.694 0.00 0.00 +0.006 C ATOM 19 C LIG 1 7.401 -2.389 -1.414 0.00 0.00 +0.025 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 6 20 ATOM 20 C LIG 1 -1.518 0.815 1.778 0.00 0.00 +0.180 C BRANCH 20 21 ATOM 21 C LIG 1 -2.773 0.756 0.983 0.00 0.00 +0.102 A ATOM 22 C LIG 1 -3.009 1.068 -0.342 0.00 0.00 +0.127 A ATOM 23 C LIG 1 -2.182 1.539 -1.468 0.00 0.00 +0.088 C ATOM 24 O LIG 1 -4.334 0.853 -0.595 0.00 0.00 -0.440 OA ATOM 25 C LIG 1 -4.849 0.424 0.600 0.00 0.00 +0.228 A ATOM 26 N LIG 1 -3.959 0.362 1.572 0.00 0.00 -0.212 NA BRANCH 25 27 ATOM 27 C LIG 1 -6.275 0.109 0.631 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -7.088 0.233 -0.506 0.00 0.00 +0.014 A ATOM 29 C LIG 1 -8.452 -0.078 -0.448 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -9.037 -0.508 0.752 0.00 0.00 +0.055 A ATOM 31 C LIG 1 -8.225 -0.640 1.887 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -6.861 -0.335 1.826 0.00 0.00 +0.014 A BRANCH 30 33 ATOM 33 C LIG 1 -10.504 -0.858 0.816 0.00 0.00 +0.417 C ATOM 34 F LIG 1 -11.246 -0.237 -0.145 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -10.726 -2.193 0.656 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -11.078 -0.520 2.005 0.00 0.00 -0.166 F ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 20 21 ENDBRANCH 6 20 TORSDOF 11