REMARK Name = BDB052037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.435 -1.217 -0.420 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.481 0.162 -0.581 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.355 0.622 -1.800 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.098 -1.020 -2.014 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.560 -1.881 -1.266 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 -3.672 -3.903 0.968 0.00 0.00 +0.121 A ATOM 7 C LIG 1 -2.890 -3.143 0.092 0.00 0.00 +0.055 A ATOM 8 C LIG 1 -2.240 -1.980 0.526 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -2.361 -1.597 1.867 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -3.141 -2.350 2.745 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -3.799 -3.497 2.297 0.00 0.00 +0.045 A BRANCH 6 13 ATOM 12 C LIG 1 -5.005 -5.849 1.270 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -4.257 -5.004 0.405 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 8 BRANCH 2 14 ATOM 14 C LIG 1 -2.315 1.190 0.047 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -1.741 2.276 0.719 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -2.551 3.242 1.324 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -3.944 3.143 1.272 0.00 0.00 +0.130 A ATOM 18 C LIG 1 -4.522 2.064 0.604 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.712 1.096 -0.003 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 -4.605 4.155 1.907 0.00 0.00 -0.406 OA BRANCH 20 21 ATOM 21 C LIG 1 -6.022 4.133 1.888 0.00 0.00 +0.575 C ATOM 22 F LIG 1 -6.501 3.027 2.497 0.00 0.00 -0.133 F ATOM 23 F LIG 1 -6.494 4.194 0.625 0.00 0.00 -0.133 F ATOM 24 F LIG 1 -6.480 5.213 2.559 0.00 0.00 -0.133 F ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 25 ATOM 25 C LIG 1 1.142 -1.395 -3.024 0.00 0.00 +0.291 C BRANCH 25 26 ATOM 26 O LIG 1 2.357 -1.736 -2.348 0.00 0.00 -0.485 OA BRANCH 26 27 ATOM 27 C LIG 1 3.200 -0.738 -1.952 0.00 0.00 +0.122 A ATOM 28 C LIG 1 3.264 0.550 -2.479 0.00 0.00 +0.052 A ATOM 29 C LIG 1 4.189 1.485 -1.976 0.00 0.00 -0.005 A ATOM 30 C LIG 1 4.233 2.873 -2.558 0.00 0.00 +0.047 C ATOM 31 C LIG 1 5.064 1.118 -0.937 0.00 0.00 +0.124 A ATOM 32 C LIG 1 5.013 -0.181 -0.432 0.00 0.00 +0.049 A ATOM 33 C LIG 1 4.089 -1.099 -0.940 0.00 0.00 +0.049 A BRANCH 31 34 ATOM 34 O LIG 1 5.920 2.099 -0.514 0.00 0.00 -0.481 OA BRANCH 34 35 ATOM 35 C LIG 1 6.754 1.842 0.606 0.00 0.00 +0.349 C BRANCH 35 36 ATOM 36 C LIG 1 8.025 1.066 0.295 0.00 0.00 +0.343 C ATOM 37 O LIG 1 8.433 0.693 -0.791 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 8.741 0.801 1.411 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 9.524 0.315 1.072 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 12