REMARK Name = BDB054592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.742 -0.343 -1.513 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.989 -0.967 -1.673 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -3.158 -0.209 -1.819 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -3.115 1.186 -1.774 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -1.885 1.816 -1.611 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.710 1.060 -1.497 0.00 0.00 +0.011 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.536 -1.149 -1.403 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 1.312 -0.905 -0.104 0.00 0.00 +0.102 C BRANCH 8 11 ATOM 9 N LIG 1 2.470 0.951 1.002 0.00 0.00 -0.190 N ATOM 10 H LIG 1 2.052 0.641 1.872 0.00 0.00 +0.176 HD ATOM 11 C LIG 1 2.241 0.281 -0.206 0.00 0.00 +0.232 C ATOM 12 O LIG 1 2.799 0.606 -1.245 0.00 0.00 -0.274 OA BRANCH 9 13 ATOM 13 S LIG 1 3.124 2.469 1.105 0.00 0.00 +0.045 S ATOM 14 O LIG 1 2.379 3.337 0.217 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 3.172 2.760 2.525 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 4.802 2.290 0.498 0.00 0.00 +0.188 C BRANCH 16 17 ATOM 17 C LIG 1 5.582 1.101 1.053 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 6.066 1.302 2.492 0.00 0.00 +0.001 C BRANCH 18 20 ATOM 19 C LIG 1 8.100 -0.238 2.279 0.00 0.00 +0.004 C ATOM 20 C LIG 1 6.834 0.099 3.050 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 21 ATOM 21 O LIG 1 -2.033 -2.336 -1.815 0.00 0.00 -0.436 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.821 -3.050 -0.922 0.00 0.00 +0.239 A ATOM 23 C LIG 1 -3.237 -4.322 -1.306 0.00 0.00 +0.103 A ATOM 24 CL LIG 1 -2.846 -5.002 -2.840 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 -3.990 -5.073 -0.404 0.00 0.00 +0.039 A ATOM 26 C LIG 1 -4.291 -4.543 0.858 0.00 0.00 +0.074 A ATOM 27 C LIG 1 -3.832 -3.264 1.147 0.00 0.00 +0.127 A ATOM 28 N LIG 1 -3.098 -2.513 0.294 0.00 0.00 -0.219 NA BRANCH 26 29 ATOM 29 C LIG 1 -5.096 -5.308 1.866 0.00 0.00 +0.419 C ATOM 30 F LIG 1 -4.794 -6.636 1.877 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -6.435 -5.226 1.633 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -4.904 -4.875 3.144 0.00 0.00 -0.166 F ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 4 33 ATOM 33 O LIG 1 -4.329 1.795 -1.923 0.00 0.00 -0.489 OA BRANCH 33 34 ATOM 34 C LIG 1 -4.435 3.210 -1.729 0.00 0.00 +0.167 C ATOM 35 C LIG 1 -5.706 3.662 -2.457 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -4.553 3.526 -0.235 0.00 0.00 +0.051 C ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 13