REMARK Name = BDB020787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.202 0.217 -2.049 0.00 0.00 -0.008 A ATOM 2 C LIG 1 2.318 1.238 -1.647 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.046 0.887 -1.220 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.040 1.772 -0.807 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.123 0.973 -0.510 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.843 -0.467 -0.675 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.057 2.982 -0.744 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.591 -0.423 -1.156 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.439 -1.427 -1.571 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.036 -2.702 -1.580 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.732 -1.118 -2.005 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.830 -1.065 -1.696 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.679 -0.845 -3.081 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.594 -1.366 -4.002 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.688 -2.100 -3.554 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.816 -2.735 -4.686 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.878 -2.309 -2.193 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.959 -1.791 -1.275 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.618 0.539 -2.533 0.00 0.00 +0.116 C ATOM 20 C LIG 1 4.601 1.507 -3.722 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 6.975 3.387 0.912 0.00 0.00 +0.172 C ATOM 22 N LIG 1 6.374 2.293 0.189 0.00 0.00 -0.274 N ATOM 23 N LIG 1 6.394 1.060 0.718 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 5.760 0.317 -0.190 0.00 0.00 +0.141 A ATOM 25 C LIG 1 5.337 1.064 -1.321 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.768 2.348 -1.032 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 5.263 -0.651 -2.996 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 6.201 -0.425 -3.115 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -0.964 -1.008 0.640 0.00 0.00 -0.345 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.483 -2.334 0.850 0.00 0.00 +0.198 C BRANCH 30 31 ATOM 31 C LIG 1 -1.092 -2.835 2.134 0.00 0.00 +0.090 C ATOM 32 C LIG 1 -0.938 -4.274 2.541 0.00 0.00 +0.040 C ATOM 33 C LIG 1 -2.283 -3.754 2.115 0.00 0.00 +0.040 C BRANCH 31 34 ATOM 34 O LIG 1 -1.069 -1.885 3.213 0.00 0.00 -0.386 OA ATOM 35 H LIG 1 -1.175 -0.985 2.852 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -2.367 1.496 0.047 0.00 0.00 +0.148 C BRANCH 36 37 ATOM 37 C LIG 1 -2.436 1.463 1.569 0.00 0.00 -0.005 A ATOM 38 C LIG 1 -3.592 1.079 2.287 0.00 0.00 +0.094 A ATOM 39 C LIG 1 -3.580 1.025 3.690 0.00 0.00 +0.047 A ATOM 40 C LIG 1 -2.438 1.403 4.391 0.00 0.00 +0.043 A ATOM 41 CL LIG 1 -2.436 1.348 6.109 0.00 0.00 -0.083 Cl ATOM 42 C LIG 1 -1.310 1.841 3.712 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -1.313 1.875 2.317 0.00 0.00 +0.008 A BRANCH 38 44 ATOM 44 S LIG 1 -5.117 0.718 1.431 0.00 0.00 -0.006 S ATOM 45 O LIG 1 -5.043 -0.673 1.034 0.00 0.00 -0.170 OA ATOM 46 O LIG 1 -5.301 1.775 0.454 0.00 0.00 -0.170 OA ATOM 47 C LIG 1 -6.445 0.881 2.591 0.00 0.00 +0.200 C ENDBRANCH 38 44 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11