REMARK Name = BDB041399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.210 0.445 1.657 0.00 0.00 -0.039 A ATOM 2 C LIG 1 1.451 -0.751 2.348 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.386 -1.578 2.780 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.927 -1.179 2.506 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -2.053 -2.343 3.123 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -0.821 -3.345 3.732 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -1.213 0.024 1.811 0.00 0.00 -0.019 A ATOM 8 C LIG 1 0.427 -2.829 3.486 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -0.114 0.820 1.418 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.353 1.344 1.187 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 1.792 0.714 -1.710 0.00 0.00 +0.046 C ATOM 12 C LIG 1 3.083 0.302 -1.055 0.00 0.00 -0.017 A ATOM 13 C LIG 1 4.056 -0.404 -1.799 0.00 0.00 +0.116 A ATOM 14 N LIG 1 4.044 -0.808 -3.112 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 5.184 -1.434 -3.367 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 5.907 -1.427 -2.233 0.00 0.00 -0.247 N ATOM 17 C LIG 1 7.209 -2.038 -2.227 0.00 0.00 +0.175 C ATOM 18 C LIG 1 5.249 -0.801 -1.210 0.00 0.00 +0.089 A ATOM 19 C LIG 1 5.557 -0.543 0.122 0.00 0.00 +0.030 A ATOM 20 C LIG 1 4.596 0.150 0.866 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.372 0.589 0.316 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 2.895 2.111 2.409 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 3.863 3.198 2.023 0.00 0.00 +0.306 C ATOM 24 O LIG 1 5.071 3.123 2.196 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 3.276 4.291 1.490 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 2.303 4.250 1.434 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -2.618 0.499 1.483 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -2.786 0.862 0.059 0.00 0.00 -0.289 NA ATOM 29 C LIG 1 -4.017 1.659 -0.116 0.00 0.00 +0.139 C ATOM 30 C LIG 1 -4.496 1.952 -1.560 0.00 0.00 +0.291 C ATOM 31 O LIG 1 -4.837 0.824 -2.407 0.00 0.00 -0.477 OA ATOM 32 C LIG 1 -5.064 -0.366 -1.785 0.00 0.00 +0.144 A ATOM 33 C LIG 1 -4.099 -1.007 -1.002 0.00 0.00 +0.100 A ATOM 34 N LIG 1 -4.326 -2.189 -0.374 0.00 0.00 -0.213 NA ATOM 35 C LIG 1 -5.527 -2.747 -0.590 0.00 0.00 +0.213 A ATOM 36 C LIG 1 -6.527 -2.220 -1.380 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -6.283 -0.998 -1.999 0.00 0.00 +0.053 A ATOM 38 C LIG 1 -2.757 -0.340 -0.807 0.00 0.00 +0.144 C BRANCH 30 39 ATOM 39 C LIG 1 -3.523 2.878 -2.290 0.00 0.00 +0.428 C ATOM 40 F LIG 1 -3.310 4.013 -1.578 0.00 0.00 -0.167 F ATOM 41 F LIG 1 -4.027 3.262 -3.488 0.00 0.00 -0.167 F ATOM 42 F LIG 1 -2.320 2.312 -2.522 0.00 0.00 -0.167 F ENDBRANCH 30 39 BRANCH 35 43 ATOM 43 O LIG 1 -5.706 -3.928 0.049 0.00 0.00 -0.492 OA ATOM 44 H LIG 1 -4.839 -4.014 0.485 0.00 0.00 +0.294 HD ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 9