REMARK Name = BDB046237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.471 0.565 -0.585 0.00 0.00 -0.002 A ATOM 2 C LIG 1 1.503 -0.431 -0.351 0.00 0.00 +0.124 A ATOM 3 C LIG 1 1.777 -1.758 -0.702 0.00 0.00 +0.049 A ATOM 4 C LIG 1 3.008 -2.101 -1.268 0.00 0.00 +0.050 A ATOM 5 C LIG 1 3.977 -1.124 -1.472 0.00 0.00 +0.129 A ATOM 6 C LIG 1 3.705 0.206 -1.154 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.229 2.017 -0.229 0.00 0.00 +0.038 C BRANCH 7 9 ATOM 8 C LIG 1 2.263 1.808 2.315 0.00 0.00 +0.004 C ATOM 9 C LIG 1 2.893 2.443 1.084 0.00 0.00 +0.001 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 O LIG 1 0.335 -0.005 0.222 0.00 0.00 -0.492 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.681 -0.972 0.473 0.00 0.00 +0.232 C BRANCH 11 12 ATOM 12 C LIG 1 -1.871 -0.276 1.123 0.00 0.00 +0.082 C BRANCH 12 13 ATOM 13 C LIG 1 -2.442 0.833 0.241 0.00 0.00 +0.232 C BRANCH 13 14 ATOM 14 O LIG 1 -3.594 1.414 0.855 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 -4.823 0.883 0.588 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -5.893 1.596 1.130 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -7.211 1.169 0.941 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -7.491 0.011 0.203 0.00 0.00 -0.006 A ATOM 19 C LIG 1 -6.408 -0.703 -0.332 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -5.087 -0.273 -0.142 0.00 0.00 +0.046 A BRANCH 18 21 ATOM 21 C LIG 1 -8.866 -0.456 -0.003 0.00 0.00 +0.084 A ATOM 22 C LIG 1 -9.432 -0.942 -1.121 0.00 0.00 +0.208 A ATOM 23 N LIG 1 -10.739 -1.296 -0.983 0.00 0.00 -0.287 N ATOM 24 H LIG 1 -11.322 -1.687 -1.705 0.00 0.00 +0.172 HD ATOM 25 C LIG 1 -11.274 -1.112 0.270 0.00 0.00 +0.291 A ATOM 26 O LIG 1 -12.415 -1.366 0.614 0.00 0.00 -0.260 OA ATOM 27 S LIG 1 -10.019 -0.440 1.312 0.00 0.00 -0.023 S BRANCH 22 28 ATOM 28 O LIG 1 -8.840 -1.098 -2.334 0.00 0.00 -0.493 OA ATOM 29 H LIG 1 -9.529 -1.350 -2.967 0.00 0.00 +0.294 HD ENDBRANCH 22 28 ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 5 30 ATOM 30 O LIG 1 5.158 -1.524 -2.055 0.00 0.00 -0.456 OA BRANCH 30 31 ATOM 31 C LIG 1 6.328 -1.067 -1.492 0.00 0.00 +0.128 A ATOM 32 C LIG 1 6.571 -1.099 -0.117 0.00 0.00 +0.047 A ATOM 33 C LIG 1 7.796 -0.650 0.383 0.00 0.00 +0.016 A ATOM 34 C LIG 1 8.791 -0.175 -0.486 0.00 0.00 +0.055 A ATOM 35 C LIG 1 8.544 -0.179 -1.869 0.00 0.00 +0.016 A ATOM 36 C LIG 1 7.319 -0.627 -2.369 0.00 0.00 +0.047 A BRANCH 34 37 ATOM 37 C LIG 1 10.123 0.287 0.052 0.00 0.00 +0.417 C ATOM 38 F LIG 1 11.033 -0.723 0.123 0.00 0.00 -0.166 F ATOM 39 F LIG 1 10.041 0.806 1.309 0.00 0.00 -0.166 F ATOM 40 F LIG 1 10.700 1.257 -0.712 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 13