REMARK Name = BDB040972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.492 0.676 -0.330 0.00 0.00 +0.084 A ATOM 2 C LIG 1 -1.238 0.111 -0.013 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.148 0.636 -0.123 0.00 0.00 +0.083 C ATOM 4 C LIG 1 1.109 -0.292 0.655 0.00 0.00 +0.172 C ATOM 5 C LIG 1 0.795 -1.791 0.427 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -0.555 -2.185 0.549 0.00 0.00 -0.254 N ATOM 7 O LIG 1 1.709 -2.596 0.215 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.516 -1.173 0.411 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -2.895 -1.216 0.595 0.00 0.00 -0.218 N ATOM 10 N LIG 1 -3.491 -0.179 -0.062 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.456 0.803 -1.606 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.900 2.062 -2.058 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.232 2.268 -3.398 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.125 1.217 -4.298 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.444 1.413 -5.583 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.694 -0.035 -3.882 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.361 -0.244 -2.541 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -3.680 -2.009 1.476 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.064 -2.102 1.267 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.858 -2.837 2.149 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.280 -3.464 3.252 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.910 -3.350 3.482 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.109 -2.619 2.602 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 2.519 -0.025 0.373 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.053 -0.767 -0.068 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.123 1.126 0.802 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.560 1.961 1.496 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.530 1.315 0.384 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.928 1.050 -0.932 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.258 1.278 -1.325 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.177 1.753 -0.375 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.775 2.011 0.938 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.451 1.800 1.318 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.675 1.021 -2.755 0.00 0.00 +0.417 C ATOM 35 F LIG 1 5.864 1.647 -3.652 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.637 -0.303 -3.073 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.940 1.441 -3.037 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -0.846 -3.612 0.363 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -0.909 -4.003 -1.108 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 -2.794 2.029 -0.898 0.00 0.00 +0.163 C BRANCH 40 41 ATOM 41 N LIG 1 -3.836 2.683 -0.095 0.00 0.00 -0.185 NA ATOM 42 H LIG 1 -4.620 2.055 0.093 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 -3.346 3.521 1.278 0.00 0.00 +0.051 S ATOM 44 O LIG 1 -4.523 4.222 1.745 0.00 0.00 -0.154 OA ATOM 45 O LIG 1 -2.147 4.248 0.921 0.00 0.00 -0.154 OA BRANCH 43 47 ATOM 46 C LIG 1 -3.854 1.551 3.019 0.00 0.00 +0.030 C ATOM 47 C LIG 1 -2.914 2.329 2.465 0.00 0.00 +0.145 C ENDBRANCH 43 47 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 10