REMARK Name = BDB054603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.110 -0.779 -0.762 0.00 0.00 -0.002 A ATOM 2 C LIG 1 -2.348 -0.400 -0.214 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -3.016 0.742 -0.687 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -2.525 1.457 -1.775 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -1.331 1.047 -2.364 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.627 -0.050 -1.862 0.00 0.00 +0.011 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.226 -1.860 -0.179 0.00 0.00 +0.080 C BRANCH 7 8 ATOM 8 C LIG 1 0.687 -1.396 0.978 0.00 0.00 +0.209 C BRANCH 8 11 ATOM 9 N LIG 1 2.801 -1.062 -0.287 0.00 0.00 -0.188 N ATOM 10 H LIG 1 2.849 -2.072 -0.379 0.00 0.00 +0.176 HD ATOM 11 C LIG 1 1.760 -0.430 0.422 0.00 0.00 +0.261 C ATOM 12 O LIG 1 1.767 0.775 0.625 0.00 0.00 -0.271 OA BRANCH 9 13 ATOM 13 S LIG 1 3.837 -0.282 -1.320 0.00 0.00 +0.045 S ATOM 14 O LIG 1 4.706 -1.336 -1.804 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 3.050 0.503 -2.241 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 4.794 0.784 -0.238 0.00 0.00 +0.188 C BRANCH 16 17 ATOM 17 C LIG 1 5.921 1.466 -1.007 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 6.700 2.481 -0.165 0.00 0.00 +0.001 C BRANCH 18 20 ATOM 19 C LIG 1 8.399 0.828 0.781 0.00 0.00 +0.004 C ATOM 20 C LIG 1 7.383 1.918 1.084 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 BRANCH 8 21 ATOM 21 O LIG 1 -0.112 -0.911 2.049 0.00 0.00 -0.370 OA ATOM 22 C LIG 1 0.609 -0.711 3.255 0.00 0.00 +0.195 C ENDBRANCH 8 21 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 23 ATOM 23 O LIG 1 -3.089 2.563 -2.345 0.00 0.00 -0.490 OA BRANCH 23 24 ATOM 24 C LIG 1 -4.370 2.991 -1.884 0.00 0.00 +0.257 C BRANCH 24 25 ATOM 25 C LIG 1 -4.242 3.966 -0.712 0.00 0.00 +0.200 C BRANCH 25 26 ATOM 26 O LIG 1 -5.516 4.370 -0.209 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 -6.112 5.408 -0.975 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 BRANCH 2 28 ATOM 28 O LIG 1 -2.935 -1.019 0.870 0.00 0.00 -0.436 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.393 -2.308 0.695 0.00 0.00 +0.239 A ATOM 30 C LIG 1 -4.428 -2.662 -0.171 0.00 0.00 +0.103 A ATOM 31 CL LIG 1 -5.303 -1.556 -1.159 0.00 0.00 -0.078 Cl ATOM 32 C LIG 1 -4.833 -4.000 -0.206 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -4.225 -4.944 0.629 0.00 0.00 +0.074 A ATOM 34 C LIG 1 -3.241 -4.490 1.491 0.00 0.00 +0.127 A ATOM 35 N LIG 1 -2.822 -3.206 1.544 0.00 0.00 -0.219 NA BRANCH 33 36 ATOM 36 C LIG 1 -4.640 -6.381 0.652 0.00 0.00 +0.419 C ATOM 37 F LIG 1 -5.551 -6.641 1.627 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -3.598 -7.228 0.875 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -5.209 -6.791 -0.515 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 16