REMARK Name = BDB001254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.134 1.276 -0.282 0.00 0.00 +0.135 A ATOM 2 C LIG 1 0.237 0.333 -0.810 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.198 -0.942 -0.232 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.031 -1.270 0.844 0.00 0.00 +0.008 A ATOM 5 C LIG 1 1.951 -0.340 1.345 0.00 0.00 -0.007 A ATOM 6 C LIG 1 1.989 0.940 0.775 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.229 2.523 -0.848 0.00 0.00 -0.491 OA BRANCH 7 8 ATOM 8 C LIG 1 0.786 3.545 0.053 0.00 0.00 +0.231 C BRANCH 8 9 ATOM 9 C LIG 1 0.394 4.763 -0.772 0.00 0.00 +0.069 C BRANCH 9 10 ATOM 10 C LIG 1 -0.088 5.902 0.115 0.00 0.00 +0.163 C BRANCH 10 12 ATOM 11 C LIG 1 0.448 7.789 -1.237 0.00 0.00 +0.193 C ATOM 12 O LIG 1 -0.581 7.004 -0.646 0.00 0.00 -0.383 OA ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 13 ATOM 13 S LIG 1 -0.805 0.738 -2.212 0.00 0.00 -0.086 S BRANCH 13 14 ATOM 14 C LIG 1 -2.396 0.072 -1.721 0.00 0.00 +0.016 A ATOM 15 C LIG 1 -3.211 0.629 -0.713 0.00 0.00 -0.030 A ATOM 16 C LIG 1 -2.795 1.888 0.009 0.00 0.00 +0.045 C ATOM 17 C LIG 1 -4.418 -0.036 -0.354 0.00 0.00 -0.005 A ATOM 18 C LIG 1 -5.280 0.504 0.766 0.00 0.00 +0.048 C ATOM 19 C LIG 1 -4.835 -1.182 -1.068 0.00 0.00 +0.125 A ATOM 20 C LIG 1 -4.039 -1.682 -2.098 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -2.829 -1.064 -2.414 0.00 0.00 +0.019 A BRANCH 19 22 ATOM 22 O LIG 1 -6.036 -1.722 -0.685 0.00 0.00 -0.481 OA BRANCH 22 23 ATOM 23 C LIG 1 -6.470 -2.933 -1.284 0.00 0.00 +0.349 C BRANCH 23 24 ATOM 24 C LIG 1 -5.723 -4.178 -0.840 0.00 0.00 +0.343 C ATOM 25 O LIG 1 -5.260 -5.035 -1.577 0.00 0.00 -0.247 OA BRANCH 24 26 ATOM 26 O LIG 1 -5.628 -4.302 0.498 0.00 0.00 -0.478 OA ATOM 27 H LIG 1 -5.109 -5.121 0.634 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 5 28 ATOM 28 C LIG 1 2.870 -0.669 2.502 0.00 0.00 +0.264 C BRANCH 28 29 ATOM 29 O LIG 1 3.116 -2.068 2.664 0.00 0.00 -0.487 OA BRANCH 29 30 ATOM 30 C LIG 1 4.134 -2.636 1.949 0.00 0.00 +0.121 A ATOM 31 C LIG 1 4.788 -2.069 0.856 0.00 0.00 +0.046 A ATOM 32 C LIG 1 5.801 -2.778 0.198 0.00 0.00 +0.016 A ATOM 33 C LIG 1 6.177 -4.060 0.625 0.00 0.00 +0.055 A ATOM 34 C LIG 1 5.505 -4.628 1.716 0.00 0.00 +0.016 A ATOM 35 C LIG 1 4.493 -3.919 2.368 0.00 0.00 +0.046 A BRANCH 33 36 ATOM 36 C LIG 1 7.248 -4.830 -0.107 0.00 0.00 +0.417 C ATOM 37 F LIG 1 8.243 -4.033 -0.586 0.00 0.00 -0.166 F ATOM 38 F LIG 1 7.864 -5.765 0.668 0.00 0.00 -0.166 F ATOM 39 F LIG 1 6.757 -5.502 -1.183 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 15