REMARK Name = BDB001261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.543 0.352 -1.143 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.208 1.215 -0.322 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.372 0.739 0.297 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -1.809 -0.581 0.096 0.00 0.00 -0.007 A ATOM 5 C LIG 1 -1.069 -1.421 -0.743 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.095 -0.959 -1.358 0.00 0.00 +0.019 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 2.037 0.907 -1.973 0.00 0.00 -0.086 S BRANCH 7 12 ATOM 8 C LIG 1 5.156 -0.823 2.055 0.00 0.00 +0.048 C ATOM 9 C LIG 1 4.665 -0.946 0.630 0.00 0.00 -0.005 A ATOM 10 C LIG 1 3.754 0.012 0.101 0.00 0.00 -0.030 A ATOM 11 C LIG 1 3.290 1.169 0.955 0.00 0.00 +0.045 C ATOM 12 C LIG 1 3.263 -0.160 -1.212 0.00 0.00 +0.016 A ATOM 13 C LIG 1 3.749 -1.208 -2.002 0.00 0.00 +0.019 A ATOM 14 C LIG 1 4.687 -2.110 -1.502 0.00 0.00 +0.047 A ATOM 15 C LIG 1 5.147 -1.991 -0.191 0.00 0.00 +0.125 A BRANCH 15 16 ATOM 16 O LIG 1 6.067 -2.833 0.380 0.00 0.00 -0.481 OA BRANCH 16 17 ATOM 17 C LIG 1 6.547 -3.922 -0.415 0.00 0.00 +0.349 C BRANCH 17 18 ATOM 18 C LIG 1 7.531 -4.732 0.413 0.00 0.00 +0.343 C ATOM 19 O LIG 1 8.089 -5.744 0.013 0.00 0.00 -0.247 OA BRANCH 18 20 ATOM 20 O LIG 1 7.739 -4.223 1.652 0.00 0.00 -0.478 OA ATOM 21 H LIG 1 7.194 -3.413 1.765 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 O LIG 1 0.280 2.486 -0.152 0.00 0.00 -0.488 OA BRANCH 22 23 ATOM 23 C LIG 1 -0.607 3.472 0.371 0.00 0.00 +0.260 C BRANCH 23 24 ATOM 24 C LIG 1 0.053 4.844 0.249 0.00 0.00 +0.156 C ATOM 25 O LIG 1 -0.809 5.869 0.777 0.00 0.00 -0.373 OA ATOM 26 C LIG 1 -0.739 7.010 -0.094 0.00 0.00 +0.160 C ATOM 27 C LIG 1 0.388 6.753 -1.072 0.00 0.00 +0.031 C ATOM 28 C LIG 1 0.369 5.249 -1.183 0.00 0.00 +0.037 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 2 22 BRANCH 4 29 ATOM 29 C LIG 1 -3.063 -1.092 0.764 0.00 0.00 +0.264 C BRANCH 29 30 ATOM 30 O LIG 1 -4.044 -1.318 -0.245 0.00 0.00 -0.487 OA BRANCH 30 31 ATOM 31 C LIG 1 -5.247 -1.828 0.156 0.00 0.00 +0.121 A ATOM 32 C LIG 1 -6.154 -2.060 -0.881 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -7.423 -2.581 -0.618 0.00 0.00 +0.016 A ATOM 34 C LIG 1 -7.810 -2.872 0.697 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -6.894 -2.642 1.734 0.00 0.00 +0.016 A ATOM 36 C LIG 1 -5.622 -2.121 1.466 0.00 0.00 +0.046 A BRANCH 34 37 ATOM 37 C LIG 1 -9.170 -3.454 0.995 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -9.718 -2.957 2.139 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -9.130 -4.806 1.157 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -10.086 -3.221 0.013 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 13