REMARK Name = BDB033608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.370 -1.819 1.208 0.00 0.00 +0.192 A ATOM 2 C LIG 1 0.888 -1.162 1.237 0.00 0.00 +0.106 A ATOM 3 C LIG 1 1.734 -2.127 1.759 0.00 0.00 +0.176 A ATOM 4 C LIG 1 3.099 -1.958 1.972 0.00 0.00 +0.096 A ATOM 5 C LIG 1 3.621 -0.704 1.648 0.00 0.00 +0.138 A ATOM 6 C LIG 1 2.797 0.323 1.171 0.00 0.00 +0.093 A ATOM 7 O LIG 1 1.024 -3.249 2.047 0.00 0.00 -0.353 OA ATOM 8 C LIG 1 1.430 0.101 0.925 0.00 0.00 +0.142 A ATOM 9 N LIG 1 -0.309 -3.043 1.740 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -1.602 -1.312 0.795 0.00 0.00 -0.196 N ATOM 11 H LIG 1 -2.350 -1.918 1.141 0.00 0.00 +0.175 HD BRANCH 10 12 ATOM 12 S LIG 1 -1.870 -1.212 -0.877 0.00 0.00 +0.077 S ATOM 13 O LIG 1 -2.536 -2.430 -1.291 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -0.655 -0.778 -1.538 0.00 0.00 -0.150 OA BRANCH 12 16 ATOM 15 C LIG 1 -4.269 0.015 -0.274 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -3.055 0.106 -0.973 0.00 0.00 +0.150 A ATOM 17 C LIG 1 -2.765 1.219 -1.772 0.00 0.00 +0.032 A ATOM 18 C LIG 1 -3.686 2.259 -1.872 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -4.891 2.185 -1.178 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -5.181 1.072 -0.382 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 -5.809 -1.357 0.918 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -4.473 -1.092 0.506 0.00 0.00 -0.493 OA ENDBRANCH 15 22 ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 5 23 ATOM 23 O LIG 1 4.958 -0.515 1.913 0.00 0.00 -0.432 OA BRANCH 23 24 ATOM 24 C LIG 1 5.767 0.095 1.040 0.00 0.00 +0.262 A ATOM 25 S LIG 1 7.396 0.431 1.468 0.00 0.00 -0.037 S ATOM 26 C LIG 1 7.653 1.111 -0.084 0.00 0.00 +0.070 A ATOM 27 C LIG 1 6.491 1.034 -0.820 0.00 0.00 +0.122 A ATOM 28 N LIG 1 5.414 0.456 -0.177 0.00 0.00 -0.214 NA ENDBRANCH 23 24 ENDBRANCH 5 23 BRANCH 8 29 ATOM 29 O LIG 1 0.611 1.113 0.484 0.00 0.00 -0.461 OA BRANCH 29 30 ATOM 30 C LIG 1 1.098 1.716 -0.713 0.00 0.00 +0.444 C ATOM 31 F LIG 1 0.096 2.508 -1.186 0.00 0.00 -0.204 F ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 8