REMARK Name = BDB059559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.133 1.208 0.143 0.00 0.00 +0.039 A ATOM 2 C LIG 1 -2.232 0.410 -0.214 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -2.231 -0.996 -0.053 0.00 0.00 -0.025 A ATOM 4 C LIG 1 -1.044 -1.536 0.503 0.00 0.00 +0.029 A ATOM 5 C LIG 1 0.042 -0.741 0.890 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -0.007 0.634 0.726 0.00 0.00 +0.037 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 0.044 4.624 -0.929 0.00 0.00 +0.128 C ATOM 8 N LIG 1 0.006 3.244 -0.517 0.00 0.00 -0.314 N ATOM 9 H LIG 1 0.754 2.639 -0.842 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -1.184 2.669 -0.115 0.00 0.00 +0.244 C ATOM 11 O LIG 1 -2.241 3.275 -0.000 0.00 0.00 -0.270 OA ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 C LIG 1 -3.477 -1.962 -0.478 0.00 0.00 +0.082 C ATOM 13 C LIG 1 -3.115 -3.242 -1.321 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -4.116 -4.043 -0.468 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -3.979 -2.967 0.624 0.00 0.00 +0.026 C BRANCH 12 16 ATOM 16 C LIG 1 -4.576 -1.202 -1.081 0.00 0.00 +0.074 C ATOM 17 N LIG 1 -5.454 -0.618 -1.564 0.00 0.00 -0.196 NA ENDBRANCH 12 16 ENDBRANCH 3 12 BRANCH 5 18 ATOM 18 N LIG 1 1.238 -1.363 1.347 0.00 0.00 -0.216 N ATOM 19 H LIG 1 1.148 -2.208 1.913 0.00 0.00 +0.174 HD BRANCH 18 20 ATOM 20 S LIG 1 2.512 -1.515 0.242 0.00 0.00 +0.076 S ATOM 21 O LIG 1 3.342 -2.596 0.724 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 1.987 -1.511 -1.110 0.00 0.00 -0.150 OA BRANCH 20 23 ATOM 23 C LIG 1 3.408 -0.006 0.461 0.00 0.00 +0.151 A ATOM 24 C LIG 1 3.256 1.066 -0.424 0.00 0.00 +0.143 A ATOM 25 C LIG 1 3.974 2.242 -0.214 0.00 0.00 +0.048 A ATOM 26 C LIG 1 4.858 2.342 0.863 0.00 0.00 +0.019 A ATOM 27 C LIG 1 5.019 1.262 1.730 0.00 0.00 +0.020 A ATOM 28 BR LIG 1 6.219 1.400 3.183 0.00 0.00 -0.050 Br ATOM 29 C LIG 1 4.302 0.084 1.536 0.00 0.00 +0.047 A BRANCH 24 30 ATOM 30 O LIG 1 2.404 1.079 -1.493 0.00 0.00 -0.505 OA ATOM 31 H LIG 1 2.147 0.158 -1.731 0.00 0.00 +0.292 HD ENDBRANCH 24 30 ENDBRANCH 20 23 ENDBRANCH 18 20 ENDBRANCH 5 18 TORSDOF 7