REMARK Name = BDB048601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.679 -1.697 -1.294 0.00 0.00 +0.007 A ATOM 2 C LIG 1 1.575 -2.204 -0.337 0.00 0.00 +0.160 A ATOM 3 C LIG 1 1.278 -3.401 0.323 0.00 0.00 +0.165 A ATOM 4 F LIG 1 2.138 -3.929 1.208 0.00 0.00 -0.202 F ATOM 5 C LIG 1 0.097 -4.090 0.067 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -0.803 -3.589 -0.869 0.00 0.00 +0.003 A ATOM 7 C LIG 1 -0.513 -2.403 -1.546 0.00 0.00 +0.008 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.947 -0.397 -2.018 0.00 0.00 +0.113 C BRANCH 8 9 ATOM 9 S LIG 1 0.535 1.085 -1.030 0.00 0.00 -0.120 S BRANCH 9 16 ATOM 10 C LIG 1 -4.047 0.519 -0.732 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -3.220 0.294 0.362 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -3.615 -0.212 1.718 0.00 0.00 +0.039 C ATOM 13 C LIG 1 -2.387 0.168 2.552 0.00 0.00 +0.009 C ATOM 14 C LIG 1 -1.187 0.119 1.598 0.00 0.00 +0.037 C ATOM 15 C LIG 1 -1.829 0.483 0.290 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -1.226 0.895 -0.891 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -2.058 1.168 -1.984 0.00 0.00 +0.018 A ATOM 18 C LIG 1 -3.452 0.982 -1.907 0.00 0.00 +0.047 A BRANCH 10 19 ATOM 19 O LIG 1 -5.370 0.257 -0.538 0.00 0.00 -0.481 OA BRANCH 19 20 ATOM 20 C LIG 1 -6.250 0.357 -1.646 0.00 0.00 +0.349 C BRANCH 20 22 ATOM 21 O LIG 1 -6.596 2.766 -1.239 0.00 0.00 -0.247 OA ATOM 22 C LIG 1 -6.760 1.764 -1.916 0.00 0.00 +0.343 C BRANCH 22 23 ATOM 23 O LIG 1 -7.489 1.831 -3.051 0.00 0.00 -0.478 OA ATOM 24 H LIG 1 -7.776 2.769 -3.083 0.00 0.00 +0.295 HD ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 10 19 ENDBRANCH 9 16 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 25 ATOM 25 O LIG 1 2.751 -1.522 -0.151 0.00 0.00 -0.484 OA BRANCH 25 26 ATOM 26 C LIG 1 3.043 -1.254 1.222 0.00 0.00 +0.264 C BRANCH 26 27 ATOM 27 C LIG 1 4.072 -0.148 1.260 0.00 0.00 -0.010 A ATOM 28 C LIG 1 3.680 1.185 1.435 0.00 0.00 +0.007 A ATOM 29 C LIG 1 4.633 2.206 1.443 0.00 0.00 +0.013 A ATOM 30 C LIG 1 5.996 1.916 1.275 0.00 0.00 +0.055 A ATOM 31 C LIG 1 6.385 0.582 1.084 0.00 0.00 +0.013 A ATOM 32 C LIG 1 5.431 -0.441 1.075 0.00 0.00 +0.007 A BRANCH 30 33 ATOM 33 C LIG 1 7.011 3.032 1.280 0.00 0.00 +0.417 C ATOM 34 F LIG 1 6.857 3.877 2.339 0.00 0.00 -0.166 F ATOM 35 F LIG 1 6.937 3.812 0.166 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.300 2.594 1.344 0.00 0.00 -0.166 F ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 2 25 TORSDOF 11