REMARK Name = BDB052942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.174 -0.146 -0.145 0.00 0.00 -0.388 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.907 -0.217 0.688 0.00 0.00 +0.087 C ATOM 3 N LIG 1 1.148 -0.587 -0.305 0.00 0.00 -0.089 NA BRANCH 2 4 ATOM 4 C LIG 1 3.354 -0.615 0.661 0.00 0.00 -0.000 A ATOM 5 C LIG 1 3.739 -1.710 -0.131 0.00 0.00 +0.016 A ATOM 6 C LIG 1 5.078 -2.129 -0.191 0.00 0.00 -0.008 A ATOM 7 C LIG 1 5.460 -3.311 -1.033 0.00 0.00 +0.047 C ATOM 8 C LIG 1 6.036 -1.403 0.525 0.00 0.00 +0.124 A ATOM 9 C LIG 1 5.665 -0.327 1.331 0.00 0.00 +0.046 A ATOM 10 C LIG 1 4.328 0.072 1.393 0.00 0.00 +0.013 A BRANCH 8 11 ATOM 11 O LIG 1 7.352 -1.779 0.499 0.00 0.00 -0.481 OA BRANCH 11 12 ATOM 12 C LIG 1 8.063 -1.099 -0.537 0.00 0.00 +0.349 C BRANCH 12 13 ATOM 13 C LIG 1 8.869 0.087 -0.034 0.00 0.00 +0.343 C ATOM 14 O LIG 1 8.931 0.528 1.102 0.00 0.00 -0.247 OA BRANCH 13 15 ATOM 15 O LIG 1 9.578 0.674 -1.024 0.00 0.00 -0.478 OA ATOM 16 H LIG 1 10.048 1.407 -0.573 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 2 4 BRANCH 2 18 ATOM 17 C LIG 1 1.327 2.077 1.543 0.00 0.00 +0.010 C ATOM 18 C LIG 1 1.393 0.595 1.874 0.00 0.00 +0.056 C ENDBRANCH 2 18 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -0.955 -0.618 -1.243 0.00 0.00 +0.307 C BRANCH 19 20 ATOM 20 C LIG 1 -2.313 -0.028 -1.084 0.00 0.00 +0.052 A ATOM 21 C LIG 1 -2.746 1.258 -1.353 0.00 0.00 +0.053 A ATOM 22 C LIG 1 -1.925 2.384 -1.870 0.00 0.00 +0.066 C ATOM 23 N LIG 1 -4.090 1.482 -1.100 0.00 0.00 -0.244 NA ATOM 24 C LIG 1 -4.674 0.394 -0.632 0.00 0.00 +0.109 A ATOM 25 S LIG 1 -3.619 -0.962 -0.490 0.00 0.00 -0.068 S BRANCH 24 26 ATOM 26 C LIG 1 -6.104 0.326 -0.263 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -6.722 -0.822 0.258 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -8.084 -0.825 0.589 0.00 0.00 +0.013 A ATOM 29 C LIG 1 -8.866 0.324 0.415 0.00 0.00 +0.055 A ATOM 30 C LIG 1 -8.262 1.472 -0.111 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -6.902 1.470 -0.441 0.00 0.00 +0.011 A BRANCH 29 32 ATOM 32 C LIG 1 -10.337 0.312 0.751 0.00 0.00 +0.417 C ATOM 33 F LIG 1 -10.809 1.531 1.138 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -10.647 -0.543 1.765 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -11.106 -0.068 -0.306 0.00 0.00 -0.166 F ENDBRANCH 29 32 ENDBRANCH 24 26 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 11