REMARK Name = BDB061852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.427 0.498 2.585 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.495 -0.364 1.715 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -0.556 -1.195 1.390 0.00 0.00 -0.307 N ATOM 4 H LIG 1 -0.510 -1.750 0.545 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.747 -0.529 0.923 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.071 -1.739 0.289 0.00 0.00 +0.023 A ATOM 7 C LIG 1 3.269 -1.837 -0.449 0.00 0.00 +0.001 A ATOM 8 C LIG 1 3.870 -2.880 -1.203 0.00 0.00 +0.027 A ATOM 9 C LIG 1 5.055 -2.401 -1.713 0.00 0.00 +0.087 A ATOM 10 N LIG 1 5.212 -1.115 -1.272 0.00 0.00 -0.346 N ATOM 11 C LIG 1 4.121 -0.731 -0.516 0.00 0.00 +0.049 A ATOM 12 C LIG 1 3.817 0.482 0.121 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.620 0.560 0.841 0.00 0.00 +0.015 A BRANCH 10 14 ATOM 14 C LIG 1 6.359 -0.272 -1.579 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 C LIG 1 7.350 -0.169 -0.423 0.00 0.00 +0.216 C BRANCH 15 16 ATOM 16 C LIG 1 8.270 -1.346 -0.377 0.00 0.00 +0.403 C ATOM 17 F LIG 1 8.948 -1.508 -1.531 0.00 0.00 -0.170 F ATOM 18 F LIG 1 9.171 -1.242 0.621 0.00 0.00 -0.170 F ATOM 19 F LIG 1 7.586 -2.490 -0.156 0.00 0.00 -0.170 F ENDBRANCH 15 16 BRANCH 15 20 ATOM 20 C LIG 1 8.202 1.042 -0.619 0.00 0.00 +0.403 C ATOM 21 F LIG 1 9.100 1.208 0.370 0.00 0.00 -0.170 F ATOM 22 F LIG 1 8.865 1.018 -1.792 0.00 0.00 -0.170 F ATOM 23 F LIG 1 7.424 2.153 -0.628 0.00 0.00 -0.170 F ENDBRANCH 15 20 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 2 5 BRANCH 3 24 ATOM 24 C LIG 1 -1.851 -1.048 2.012 0.00 0.00 +0.140 C BRANCH 24 25 ATOM 25 C LIG 1 -2.761 -0.181 1.167 0.00 0.00 -0.019 A ATOM 26 C LIG 1 -3.434 -0.675 0.029 0.00 0.00 +0.060 A ATOM 27 C LIG 1 -4.270 0.193 -0.704 0.00 0.00 +0.018 A ATOM 28 C LIG 1 -4.449 1.537 -0.334 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -3.723 2.021 0.759 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -2.900 1.174 1.503 0.00 0.00 +0.006 A BRANCH 26 31 ATOM 31 C LIG 1 -3.275 -2.111 -0.421 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -3.867 -2.376 -1.619 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -3.809 -2.998 0.462 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -1.968 -2.474 -0.572 0.00 0.00 -0.166 F ENDBRANCH 26 31 BRANCH 28 35 ATOM 35 C LIG 1 -5.328 2.439 -1.165 0.00 0.00 +0.201 C BRANCH 35 36 ATOM 36 S LIG 1 -6.676 3.199 -0.285 0.00 0.00 -0.024 S ATOM 37 O LIG 1 -7.361 4.040 -1.252 0.00 0.00 -0.174 OA ATOM 38 O LIG 1 -6.197 3.787 0.952 0.00 0.00 -0.174 OA BRANCH 36 39 ATOM 39 C LIG 1 -7.947 2.003 0.202 0.00 0.00 +0.131 C ATOM 40 C LIG 1 -7.492 0.879 1.088 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -7.875 0.609 -0.344 0.00 0.00 +0.028 C ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 11