REMARK Name = BDB057133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.200 0.360 -0.406 0.00 0.00 +0.086 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.694 0.430 -0.106 0.00 0.00 -0.034 A ATOM 3 C LIG 1 -2.617 0.939 -1.032 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -3.984 0.971 -0.738 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -4.474 0.496 0.488 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -3.548 -0.014 1.410 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -2.180 -0.047 1.119 0.00 0.00 +0.005 A BRANCH 5 8 ATOM 8 C LIG 1 -5.913 0.530 0.796 0.00 0.00 -0.012 A ATOM 9 C LIG 1 -6.386 1.111 1.986 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -7.751 1.138 2.270 0.00 0.00 +0.162 A ATOM 11 F LIG 1 -8.168 1.701 3.413 0.00 0.00 -0.202 F ATOM 12 C LIG 1 -8.669 0.593 1.387 0.00 0.00 +0.193 A ATOM 13 F LIG 1 -9.979 0.622 1.668 0.00 0.00 -0.199 F ATOM 14 C LIG 1 -8.219 0.016 0.209 0.00 0.00 +0.162 A ATOM 15 F LIG 1 -9.091 -0.518 -0.656 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -6.857 -0.019 -0.091 0.00 0.00 +0.050 A ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 S LIG 1 0.462 2.065 -0.710 0.00 0.00 -0.117 S BRANCH 17 23 ATOM 18 C LIG 1 5.452 1.732 -2.354 0.00 0.00 +0.047 C ATOM 19 C LIG 1 4.482 1.650 -1.206 0.00 0.00 -0.008 A ATOM 20 C LIG 1 4.933 1.366 0.095 0.00 0.00 +0.124 A ATOM 21 C LIG 1 4.011 1.306 1.144 0.00 0.00 +0.047 A ATOM 22 C LIG 1 2.650 1.520 0.903 0.00 0.00 +0.018 A ATOM 23 C LIG 1 2.194 1.790 -0.388 0.00 0.00 +0.009 A ATOM 24 C LIG 1 3.114 1.868 -1.435 0.00 0.00 +0.021 A BRANCH 20 25 ATOM 25 O LIG 1 6.281 1.168 0.224 0.00 0.00 -0.481 OA BRANCH 25 26 ATOM 26 C LIG 1 6.794 0.942 1.530 0.00 0.00 +0.349 C BRANCH 26 27 ATOM 27 C LIG 1 8.302 0.781 1.478 0.00 0.00 +0.343 C ATOM 28 O LIG 1 9.033 0.823 0.502 0.00 0.00 -0.247 OA BRANCH 27 29 ATOM 29 O LIG 1 8.829 0.565 2.704 0.00 0.00 -0.478 OA ATOM 30 H LIG 1 9.791 0.483 2.529 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 17 23 ENDBRANCH 1 17 BRANCH 1 31 ATOM 31 C LIG 1 0.126 -0.569 -1.597 0.00 0.00 +0.054 C BRANCH 31 32 ATOM 32 C LIG 1 -0.031 -2.034 -1.244 0.00 0.00 -0.046 A ATOM 33 C LIG 1 1.024 -2.728 -0.635 0.00 0.00 +0.004 A ATOM 34 C LIG 1 0.878 -4.072 -0.288 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -0.323 -4.732 -0.542 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -1.378 -4.049 -1.145 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -1.234 -2.706 -1.494 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 10