REMARK Name = BDB054594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.202 -0.061 -0.467 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.019 0.954 -0.982 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -2.412 0.822 -0.976 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -3.014 -0.305 -0.416 0.00 0.00 +0.125 A ATOM 5 C LIG 1 -2.211 -1.310 0.124 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.816 -1.189 0.097 0.00 0.00 +0.011 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 -0.432 2.045 -1.581 0.00 0.00 -0.436 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.700 3.285 -1.012 0.00 0.00 +0.239 A ATOM 9 C LIG 1 -0.622 4.409 -1.829 0.00 0.00 +0.103 A ATOM 10 CL LIG 1 -0.261 4.311 -3.509 0.00 0.00 -0.078 Cl ATOM 11 C LIG 1 -0.852 5.658 -1.254 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -1.148 5.752 0.112 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -1.179 4.575 0.848 0.00 0.00 +0.127 A ATOM 14 N LIG 1 -0.955 3.349 0.322 0.00 0.00 -0.219 NA BRANCH 12 15 ATOM 15 C LIG 1 -1.384 7.066 0.791 0.00 0.00 +0.419 C ATOM 16 F LIG 1 -0.261 7.548 1.387 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -2.327 6.995 1.769 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -1.805 8.040 -0.062 0.00 0.00 -0.166 F ENDBRANCH 12 15 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 1 19 ATOM 19 C LIG 1 1.302 0.055 -0.473 0.00 0.00 +0.048 C BRANCH 19 20 ATOM 20 C LIG 1 1.812 0.858 0.718 0.00 0.00 +0.102 C BRANCH 20 23 ATOM 21 N LIG 1 3.929 -0.060 1.541 0.00 0.00 -0.190 N ATOM 22 H LIG 1 3.381 -0.692 2.118 0.00 0.00 +0.176 HD ATOM 23 C LIG 1 3.319 0.880 0.700 0.00 0.00 +0.232 C ATOM 24 O LIG 1 3.956 1.613 -0.043 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 S LIG 1 5.543 -0.082 1.925 0.00 0.00 +0.045 S ATOM 26 O LIG 1 5.682 -1.217 2.815 0.00 0.00 -0.155 OA ATOM 27 O LIG 1 5.936 1.243 2.347 0.00 0.00 -0.155 OA BRANCH 25 28 ATOM 28 C LIG 1 6.329 -0.495 0.366 0.00 0.00 +0.188 C BRANCH 28 29 ATOM 29 C LIG 1 7.832 -0.690 0.546 0.00 0.00 +0.024 C BRANCH 29 30 ATOM 30 C LIG 1 8.505 -1.039 -0.783 0.00 0.00 +0.001 C BRANCH 30 32 ATOM 31 C LIG 1 10.502 -2.293 0.194 0.00 0.00 +0.004 C ATOM 32 C LIG 1 10.028 -1.143 -0.682 0.00 0.00 -0.003 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 1 19 BRANCH 4 33 ATOM 33 O LIG 1 -4.379 -0.302 -0.463 0.00 0.00 -0.483 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.059 -1.411 0.112 0.00 0.00 +0.324 C BRANCH 34 35 ATOM 35 C LIG 1 -6.583 -1.238 0.016 0.00 0.00 +0.253 C ATOM 36 N LIG 1 -7.375 -2.307 0.453 0.00 0.00 -0.299 N ATOM 37 O LIG 1 -7.088 -0.199 -0.417 0.00 0.00 -0.272 OA BRANCH 36 38 ATOM 38 C LIG 1 -6.849 -3.591 0.924 0.00 0.00 +0.104 C ATOM 39 C LIG 1 -6.723 -4.624 -0.183 0.00 0.00 +0.024 C ENDBRANCH 36 38 BRANCH 36 40 ATOM 40 C LIG 1 -8.829 -2.167 0.331 0.00 0.00 +0.104 C ATOM 41 C LIG 1 -9.335 -2.385 -1.087 0.00 0.00 +0.024 C ENDBRANCH 36 40 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 16