REMARK Name = BDB054707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.320 -2.122 -0.117 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.640 -1.632 -0.684 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -2.712 -2.380 -1.148 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -2.824 -3.863 -1.183 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -3.779 -1.639 -1.628 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -3.554 -0.346 -1.505 0.00 0.00 +0.109 A ATOM 7 S LIG 1 -2.009 0.036 -0.857 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 -4.516 0.699 -1.915 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -4.428 2.037 -1.498 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -5.375 2.985 -1.910 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -6.434 2.621 -2.753 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -6.536 1.285 -3.162 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -5.589 0.341 -2.748 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 -7.469 3.634 -3.178 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -8.558 3.635 -2.362 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -7.943 3.415 -4.437 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -7.000 4.913 -3.177 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 -0.356 -1.985 1.736 0.00 0.00 -0.116 S BRANCH 18 24 ATOM 19 C LIG 1 1.323 3.032 1.902 0.00 0.00 +0.047 C ATOM 20 C LIG 1 1.604 1.578 2.171 0.00 0.00 -0.008 A ATOM 21 C LIG 1 2.843 1.171 2.697 0.00 0.00 +0.124 A ATOM 22 C LIG 1 3.067 -0.183 2.959 0.00 0.00 +0.047 A ATOM 23 C LIG 1 2.080 -1.132 2.667 0.00 0.00 +0.018 A ATOM 24 C LIG 1 0.865 -0.745 2.100 0.00 0.00 +0.009 A ATOM 25 C LIG 1 0.621 0.614 1.887 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 3.748 2.172 2.927 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 5.081 1.786 3.240 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 5.977 3.009 3.295 0.00 0.00 +0.343 C ATOM 29 O LIG 1 5.671 4.179 3.131 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 7.263 2.683 3.564 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 7.724 3.550 3.570 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 0.893 -1.569 -0.902 0.00 0.00 +0.055 C BRANCH 32 33 ATOM 33 C LIG 1 2.247 -2.194 -0.637 0.00 0.00 -0.046 A ATOM 34 C LIG 1 2.425 -3.581 -0.541 0.00 0.00 +0.004 A ATOM 35 C LIG 1 3.696 -4.121 -0.325 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.806 -3.284 -0.219 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.648 -1.906 -0.337 0.00 0.00 +0.000 A ATOM 38 C LIG 1 3.379 -1.365 -0.551 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11