REMARK Name = BDB053869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.984 -1.631 1.374 0.00 0.00 -0.294 N ATOM 2 C LIG 1 2.077 -1.607 0.501 0.00 0.00 +0.223 C ATOM 3 O LIG 1 1.969 -1.945 -0.683 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 3.438 -1.167 1.047 0.00 0.00 +0.125 C ATOM 5 C LIG 1 4.354 -0.583 -0.067 0.00 0.00 +0.104 C ATOM 6 C LIG 1 5.762 -0.271 0.510 0.00 0.00 +0.055 C ATOM 7 C LIG 1 5.939 -0.725 1.960 0.00 0.00 +0.084 C ATOM 8 N LIG 1 5.506 -2.098 2.161 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 5.636 -2.387 3.130 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 4.136 -2.362 1.712 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 3.827 0.670 -0.783 0.00 0.00 -0.013 A ATOM 12 C LIG 1 4.320 0.997 -2.062 0.00 0.00 +0.044 A ATOM 13 C LIG 1 3.860 2.123 -2.739 0.00 0.00 +0.124 A ATOM 14 F LIG 1 4.343 2.406 -3.957 0.00 0.00 -0.205 F ATOM 15 C LIG 1 2.909 2.958 -2.172 0.00 0.00 +0.038 A ATOM 16 C LIG 1 2.420 2.666 -0.903 0.00 0.00 +0.003 A ATOM 17 C LIG 1 2.881 1.539 -0.212 0.00 0.00 +0.006 A ENDBRANCH 5 11 BRANCH 5 18 ATOM 18 O LIG 1 4.553 -1.590 -1.083 0.00 0.00 -0.383 OA ATOM 19 H LIG 1 3.661 -1.805 -1.432 0.00 0.00 +0.211 HD ENDBRANCH 5 18 ENDBRANCH 2 4 BRANCH 1 20 ATOM 20 C LIG 1 1.076 -1.449 2.806 0.00 0.00 +0.077 C ATOM 21 C LIG 1 0.008 -0.768 3.627 0.00 0.00 +0.024 C ATOM 22 C LIG 1 1.329 -0.101 3.431 0.00 0.00 +0.024 C ENDBRANCH 1 20 BRANCH 1 23 ATOM 23 C LIG 1 -0.308 -2.082 0.835 0.00 0.00 +0.143 C BRANCH 23 28 ATOM 24 C LIG 1 -3.417 0.126 0.557 0.00 0.00 -0.044 A ATOM 25 C LIG 1 -2.961 1.143 -0.297 0.00 0.00 +0.049 A ATOM 26 C LIG 1 -1.658 1.120 -0.790 0.00 0.00 +0.121 A ATOM 27 C LIG 1 -0.807 0.073 -0.423 0.00 0.00 +0.050 A ATOM 28 C LIG 1 -1.228 -0.944 0.446 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -2.547 -0.912 0.918 0.00 0.00 +0.009 A BRANCH 24 30 ATOM 30 C LIG 1 -4.841 0.132 1.061 0.00 0.00 +0.037 C BRANCH 30 31 ATOM 31 C LIG 1 -5.842 -0.448 0.057 0.00 0.00 +0.033 C BRANCH 31 32 ATOM 32 C LIG 1 -5.681 -1.950 -0.185 0.00 0.00 +0.160 C BRANCH 32 34 ATOM 33 C LIG 1 -7.006 -2.925 1.532 0.00 0.00 +0.193 C ATOM 34 O LIG 1 -5.696 -2.702 1.028 0.00 0.00 -0.383 OA ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 24 30 BRANCH 26 35 ATOM 35 O LIG 1 -1.087 2.038 -1.624 0.00 0.00 -0.490 OA BRANCH 35 36 ATOM 36 C LIG 1 -1.877 3.108 -2.140 0.00 0.00 +0.257 C BRANCH 36 37 ATOM 37 C LIG 1 -2.702 2.689 -3.363 0.00 0.00 +0.200 C BRANCH 37 38 ATOM 38 O LIG 1 -1.937 2.128 -4.433 0.00 0.00 -0.380 OA ATOM 39 C LIG 1 -1.018 3.032 -5.027 0.00 0.00 +0.194 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 26 35 ENDBRANCH 23 28 ENDBRANCH 1 23 TORSDOF 14