REMARK Name = BDB054595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.050 -0.376 1.794 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.971 0.499 0.696 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -2.052 0.601 -0.187 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -3.222 -0.140 0.013 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -3.304 -1.001 1.104 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.226 -1.120 1.985 0.00 0.00 +0.011 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.086 -0.544 2.778 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 1.058 -1.659 2.406 0.00 0.00 +0.102 C BRANCH 8 11 ATOM 9 N LIG 1 2.912 -0.243 1.611 0.00 0.00 -0.190 N ATOM 10 H LIG 1 2.878 0.238 2.506 0.00 0.00 +0.176 HD ATOM 11 C LIG 1 2.023 -1.285 1.300 0.00 0.00 +0.232 C ATOM 12 O LIG 1 2.093 -1.924 0.259 0.00 0.00 -0.274 OA BRANCH 9 13 ATOM 13 S LIG 1 3.949 0.483 0.536 0.00 0.00 +0.045 S ATOM 14 O LIG 1 3.230 0.809 -0.672 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 4.594 1.520 1.316 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 5.152 -0.806 0.209 0.00 0.00 +0.188 C BRANCH 16 17 ATOM 17 C LIG 1 6.122 -0.450 -0.916 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 7.070 0.723 -0.648 0.00 0.00 +0.001 C BRANCH 18 20 ATOM 19 C LIG 1 8.976 1.652 0.714 0.00 0.00 +0.004 C ATOM 20 C LIG 1 7.979 0.512 0.563 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 0.225 1.166 0.527 0.00 0.00 -0.436 OA BRANCH 21 22 ATOM 22 C LIG 1 0.193 2.446 0.004 0.00 0.00 +0.239 A ATOM 23 C LIG 1 0.498 3.522 0.831 0.00 0.00 +0.103 A ATOM 24 CL LIG 1 0.793 3.346 2.519 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 0.571 4.791 0.261 0.00 0.00 +0.039 A ATOM 26 C LIG 1 0.361 4.947 -1.115 0.00 0.00 +0.074 A ATOM 27 C LIG 1 0.095 3.808 -1.861 0.00 0.00 +0.127 A ATOM 28 N LIG 1 0.004 2.567 -1.335 0.00 0.00 -0.219 NA BRANCH 26 29 ATOM 29 C LIG 1 0.462 6.284 -1.781 0.00 0.00 +0.419 C ATOM 30 F LIG 1 1.746 6.625 -2.074 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.224 6.356 -2.954 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.025 7.294 -1.005 0.00 0.00 -0.166 F ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 4 33 ATOM 33 O LIG 1 -4.189 0.063 -0.934 0.00 0.00 -0.490 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.422 -0.658 -0.827 0.00 0.00 +0.248 C BRANCH 34 35 ATOM 35 C LIG 1 -5.301 -2.044 -1.477 0.00 0.00 +0.148 C BRANCH 35 36 ATOM 36 N LIG 1 -6.342 -2.985 -1.078 0.00 0.00 -0.298 N ATOM 37 C LIG 1 -7.700 -2.708 -1.230 0.00 0.00 +0.216 C ATOM 38 O LIG 1 -8.204 -1.620 -1.449 0.00 0.00 -0.276 OA ATOM 39 C LIG 1 -8.460 -4.012 -1.134 0.00 0.00 +0.097 C ATOM 40 C LIG 1 -7.409 -4.996 -0.639 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -6.107 -4.406 -1.143 0.00 0.00 +0.108 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 15