REMARK Name = BDB054703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.135 -0.470 0.102 0.00 0.00 +0.090 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.307 -0.022 0.049 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -1.881 1.102 0.625 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.196 2.139 1.442 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -3.241 1.243 0.407 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -3.705 0.268 -0.351 0.00 0.00 +0.109 A ATOM 7 S LIG 1 -2.517 -0.886 -0.814 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 -5.120 0.146 -0.756 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -6.081 0.937 -0.103 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -7.437 0.869 -0.443 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -7.871 0.008 -1.459 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -6.921 -0.786 -2.116 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -5.565 -0.715 -1.772 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 -9.330 -0.089 -1.829 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -9.530 -0.114 -3.177 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -10.080 0.949 -1.363 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -9.914 -1.219 -1.344 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 0.891 -0.225 -1.575 0.00 0.00 -0.117 S BRANCH 18 24 ATOM 19 C LIG 1 4.729 2.760 0.494 0.00 0.00 +0.047 C ATOM 20 C LIG 1 4.320 1.466 -0.148 0.00 0.00 -0.008 A ATOM 21 C LIG 1 5.255 0.448 -0.378 0.00 0.00 +0.124 A ATOM 22 C LIG 1 4.864 -0.767 -0.941 0.00 0.00 +0.047 A ATOM 23 C LIG 1 3.535 -0.964 -1.318 0.00 0.00 +0.018 A ATOM 24 C LIG 1 2.590 0.041 -1.105 0.00 0.00 +0.009 A ATOM 25 C LIG 1 2.987 1.254 -0.530 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 6.551 0.642 0.020 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 7.436 0.775 -1.089 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 8.268 -0.469 -1.390 0.00 0.00 +0.343 C ATOM 29 O LIG 1 8.198 -1.535 -0.796 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 9.130 -0.286 -2.423 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 9.104 0.603 -2.824 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 0.343 -1.927 0.571 0.00 0.00 +0.022 C BRANCH 32 33 ATOM 33 C LIG 1 0.198 -2.208 2.086 0.00 0.00 -0.016 C ATOM 34 C LIG 1 -1.227 -2.062 2.613 0.00 0.00 +0.007 C ATOM 35 C LIG 1 1.170 -1.383 2.931 0.00 0.00 +0.007 C ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11