REMARK Name = BDB008717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.750 -1.254 -0.144 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.498 -1.728 -0.525 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.247 -3.088 -0.518 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -1.032 -3.363 -0.890 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 -1.609 -2.198 -1.139 0.00 0.00 +0.162 A ATOM 6 N LIG 1 1.145 -4.024 -0.186 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 2.335 -3.501 0.135 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.680 -1.173 -0.988 0.00 0.00 -0.314 N ATOM 9 N LIG 1 2.669 -2.190 0.167 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.023 -2.061 -1.518 0.00 0.00 +0.107 A ATOM 11 N LIG 1 -3.579 -0.837 -1.379 0.00 0.00 -0.252 NA ATOM 12 C LIG 1 -4.890 -0.708 -1.677 0.00 0.00 +0.112 A ATOM 13 C LIG 1 -5.686 -1.752 -2.112 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -5.109 -3.016 -2.256 0.00 0.00 +0.058 A ATOM 15 C LIG 1 -3.752 -3.167 -1.944 0.00 0.00 +0.043 A BRANCH 14 16 ATOM 16 C LIG 1 -5.918 -4.202 -2.704 0.00 0.00 +0.418 C ATOM 17 F LIG 1 -5.311 -4.908 -3.697 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -6.147 -5.086 -1.696 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -7.145 -3.861 -3.189 0.00 0.00 -0.166 F ENDBRANCH 14 16 ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 2.073 0.097 -0.081 0.00 0.00 -0.324 N ATOM 21 H LIG 1 1.286 0.669 0.203 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 3.092 0.467 2.118 0.00 0.00 +0.028 C ATOM 23 C LIG 1 3.318 0.472 0.605 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 3.765 1.842 0.074 0.00 0.00 +0.009 C ATOM 25 C LIG 1 4.992 2.560 0.707 0.00 0.00 +0.005 C ATOM 26 C LIG 1 4.305 3.893 0.344 0.00 0.00 +0.001 C ATOM 27 C LIG 1 2.961 3.136 0.392 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 3.405 -4.492 0.513 0.00 0.00 +0.375 C ATOM 29 O LIG 1 3.305 -5.707 0.537 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 4.581 -3.912 0.853 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 5.161 -4.672 1.063 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 -0.847 0.215 -1.405 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -1.113 1.185 -0.272 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -0.747 2.529 -0.445 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -0.970 3.471 0.563 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -1.571 3.092 1.770 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -1.966 1.758 1.934 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -1.744 0.817 0.924 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -1.833 4.108 2.854 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -1.723 3.589 4.109 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.975 5.166 2.816 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.084 4.638 2.776 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 10