REMARK Name = BDB054610 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.877 -1.266 0.055 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -2.861 -0.554 -0.652 0.00 0.00 +0.141 A ATOM 3 C LIG 1 -4.146 -1.076 -0.810 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -4.457 -2.314 -0.254 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -3.512 -3.004 0.502 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.220 -2.491 0.643 0.00 0.00 +0.015 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.023 -0.410 1.345 0.00 0.00 +0.069 C ATOM 8 C LIG 1 -0.506 -0.749 0.159 0.00 0.00 +0.016 C BRANCH 7 11 ATOM 9 N LIG 1 2.036 0.647 0.444 0.00 0.00 -0.186 N ATOM 10 H LIG 1 1.657 0.567 -0.491 0.00 0.00 +0.176 HD ATOM 11 C LIG 1 1.356 0.199 1.577 0.00 0.00 +0.256 C ATOM 12 O LIG 1 1.806 0.276 2.711 0.00 0.00 -0.269 OA BRANCH 9 13 ATOM 13 S LIG 1 3.399 1.594 0.482 0.00 0.00 +0.045 S ATOM 14 O LIG 1 3.174 2.699 1.386 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 3.698 1.831 -0.916 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 4.639 0.481 1.149 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 C LIG 1 5.997 1.147 1.358 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 6.744 1.560 0.085 0.00 0.00 +0.001 C BRANCH 18 20 ATOM 19 C LIG 1 7.777 -0.723 -0.400 0.00 0.00 +0.004 C ATOM 20 C LIG 1 6.980 0.451 -0.944 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 2 21 ATOM 21 O LIG 1 -2.580 0.640 -1.275 0.00 0.00 -0.436 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.439 1.751 -0.446 0.00 0.00 +0.239 A ATOM 23 C LIG 1 -1.729 2.843 -0.941 0.00 0.00 +0.103 A ATOM 24 CL LIG 1 -1.009 2.845 -2.505 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 -1.590 3.967 -0.127 0.00 0.00 +0.039 A ATOM 26 C LIG 1 -2.161 3.971 1.152 0.00 0.00 +0.074 A ATOM 27 C LIG 1 -2.856 2.836 1.553 0.00 0.00 +0.127 A ATOM 28 N LIG 1 -3.002 1.728 0.790 0.00 0.00 -0.219 NA BRANCH 26 29 ATOM 29 C LIG 1 -2.084 5.162 2.059 0.00 0.00 +0.419 C ATOM 30 F LIG 1 -3.199 5.938 1.976 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.962 4.821 3.371 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.034 5.982 1.784 0.00 0.00 -0.166 F ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 4 33 ATOM 33 O LIG 1 -5.735 -2.783 -0.364 0.00 0.00 -0.489 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.970 -3.743 -1.413 0.00 0.00 +0.167 C ATOM 35 C LIG 1 -5.514 -3.291 -2.801 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -5.452 -5.135 -1.058 0.00 0.00 +0.051 C ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 12