REMARK Name = BDB040927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.471 -1.377 -0.086 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.493 -0.663 0.571 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.293 0.128 1.689 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.583 0.298 2.244 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.523 -0.244 1.463 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.978 0.919 3.535 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.085 0.434 2.176 0.00 0.00 +0.082 C ATOM 8 C LIG 1 1.098 0.249 1.023 0.00 0.00 +0.174 C ATOM 9 N LIG 1 -2.867 -0.654 0.345 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.849 -1.116 0.356 0.00 0.00 +0.240 C ATOM 11 O LIG 1 1.785 -1.897 0.173 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.106 1.806 2.830 0.00 0.00 -0.038 A ATOM 13 C LIG 1 -0.380 2.968 2.201 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.318 4.208 2.840 0.00 0.00 +0.038 A ATOM 15 C LIG 1 0.233 4.300 4.110 0.00 0.00 +0.123 A ATOM 16 F LIG 1 0.288 5.489 4.724 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.727 3.174 4.753 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.668 1.933 4.116 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -3.604 -0.877 -0.851 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.974 -1.167 -0.772 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.715 -1.371 -1.937 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -5.100 -1.265 -3.184 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -3.747 -0.943 -3.268 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -3.000 -0.740 -2.106 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 1 26 ATOM 25 C LIG 1 -0.057 -2.761 -2.132 0.00 0.00 +0.025 C ATOM 26 C LIG 1 -0.697 -2.668 -0.752 0.00 0.00 +0.112 C ENDBRANCH 1 26 BRANCH 8 27 ATOM 27 N LIG 1 0.982 1.285 -0.031 0.00 0.00 -0.177 NA ATOM 28 H LIG 1 0.106 1.397 -0.537 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 S LIG 1 2.333 1.967 -0.719 0.00 0.00 +0.059 S ATOM 30 O LIG 1 3.249 2.317 0.342 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 1.847 2.946 -1.665 0.00 0.00 -0.153 OA BRANCH 29 32 ATOM 32 C LIG 1 3.035 0.627 -1.646 0.00 0.00 +0.106 A ATOM 33 C LIG 1 4.102 -0.106 -1.117 0.00 0.00 +0.041 A ATOM 34 C LIG 1 4.651 -1.170 -1.850 0.00 0.00 +0.057 A ATOM 35 C LIG 1 4.139 -1.450 -3.129 0.00 0.00 +0.012 A ATOM 36 C LIG 1 3.092 -0.696 -3.662 0.00 0.00 +0.002 A ATOM 37 C LIG 1 2.537 0.346 -2.922 0.00 0.00 +0.028 A BRANCH 34 38 ATOM 38 C LIG 1 5.793 -1.983 -1.291 0.00 0.00 +0.417 C ATOM 39 F LIG 1 5.729 -3.300 -1.638 0.00 0.00 -0.166 F ATOM 40 F LIG 1 7.003 -1.541 -1.735 0.00 0.00 -0.166 F ATOM 41 F LIG 1 5.862 -1.958 0.069 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 8 27 TORSDOF 7