REMARK Name = BDB052023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.861 -0.442 1.005 0.00 0.00 +0.117 A ATOM 2 S LIG 1 0.297 -2.060 0.880 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -1.332 -1.498 0.880 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -1.334 -0.115 1.016 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -0.079 0.476 1.077 0.00 0.00 -0.240 NA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -2.525 0.724 1.070 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -2.567 1.903 0.314 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -3.686 2.740 0.353 0.00 0.00 +0.163 A ATOM 9 O LIG 1 -3.582 3.881 -0.404 0.00 0.00 -0.488 OA ATOM 10 C LIG 1 -4.220 5.013 0.190 0.00 0.00 +0.232 C ATOM 11 C LIG 1 -5.694 5.060 -0.172 0.00 0.00 +0.082 C ATOM 12 C LIG 1 -6.351 3.697 -0.037 0.00 0.00 +0.232 C ATOM 13 O LIG 1 -5.983 3.068 1.191 0.00 0.00 -0.488 OA ATOM 14 C LIG 1 -4.801 2.374 1.120 0.00 0.00 +0.162 A ATOM 15 C LIG 1 -4.747 1.224 1.908 0.00 0.00 +0.050 A ATOM 16 C LIG 1 -3.616 0.404 1.887 0.00 0.00 +0.014 A ENDBRANCH 4 6 BRANCH 3 17 ATOM 17 C LIG 1 -2.420 -2.462 0.703 0.00 0.00 -0.009 A ATOM 18 C LIG 1 -2.598 -3.524 1.596 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -3.651 -4.427 1.421 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -4.545 -4.288 0.355 0.00 0.00 +0.130 A ATOM 21 C LIG 1 -4.373 -3.231 -0.538 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -3.318 -2.326 -0.364 0.00 0.00 +0.012 A BRANCH 20 23 ATOM 23 O LIG 1 -5.522 -5.240 0.310 0.00 0.00 -0.406 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.468 -5.167 -0.742 0.00 0.00 +0.575 C ATOM 25 F LIG 1 -5.870 -5.279 -1.947 0.00 0.00 -0.133 F ATOM 26 F LIG 1 -7.166 -4.012 -0.690 0.00 0.00 -0.133 F ATOM 27 F LIG 1 -7.341 -6.190 -0.611 0.00 0.00 -0.133 F ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 1 28 ATOM 28 C LIG 1 2.333 -0.154 1.058 0.00 0.00 +0.291 C BRANCH 28 29 ATOM 29 O LIG 1 2.870 -0.446 -0.233 0.00 0.00 -0.485 OA BRANCH 29 35 ATOM 30 C LIG 1 6.528 -0.905 -3.361 0.00 0.00 +0.047 C ATOM 31 C LIG 1 6.053 -0.516 -1.988 0.00 0.00 -0.005 A ATOM 32 C LIG 1 6.951 -0.048 -1.016 0.00 0.00 +0.124 A ATOM 33 C LIG 1 6.471 0.325 0.243 0.00 0.00 +0.049 A ATOM 34 C LIG 1 5.110 0.205 0.550 0.00 0.00 +0.049 A ATOM 35 C LIG 1 4.216 -0.279 -0.401 0.00 0.00 +0.122 A ATOM 36 C LIG 1 4.692 -0.632 -1.665 0.00 0.00 +0.052 A BRANCH 32 37 ATOM 37 O LIG 1 8.259 0.064 -1.411 0.00 0.00 -0.481 OA BRANCH 37 38 ATOM 38 C LIG 1 9.258 0.032 -0.392 0.00 0.00 +0.349 C BRANCH 38 39 ATOM 39 C LIG 1 9.666 1.430 0.043 0.00 0.00 +0.343 C ATOM 40 O LIG 1 10.355 1.667 1.024 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 9.203 2.404 -0.778 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 8.655 2.015 -1.494 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 29 35 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 11