REMARK Name = BDB046241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.404 -1.299 0.804 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.746 -1.181 -0.028 0.00 0.00 -0.492 OA BRANCH 2 4 ATOM 3 C LIG 1 -3.061 -0.851 -0.289 0.00 0.00 -0.002 A ATOM 4 C LIG 1 -1.958 -0.979 0.578 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -2.153 -0.900 1.962 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -3.430 -0.687 2.486 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -4.518 -0.537 1.631 0.00 0.00 +0.129 A ATOM 8 C LIG 1 -4.342 -0.639 0.251 0.00 0.00 +0.053 A BRANCH 3 9 ATOM 9 C LIG 1 -2.905 -0.955 -1.791 0.00 0.00 +0.038 C BRANCH 9 11 ATOM 10 C LIG 1 -3.982 -3.243 -2.123 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -2.735 -2.389 -2.302 0.00 0.00 +0.001 C ENDBRANCH 9 11 ENDBRANCH 3 9 BRANCH 7 12 ATOM 12 O LIG 1 -5.752 -0.365 2.216 0.00 0.00 -0.456 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.575 0.604 1.689 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -7.917 0.262 1.506 0.00 0.00 +0.049 A ATOM 15 C LIG 1 -8.812 1.209 1.008 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -8.360 2.490 0.712 0.00 0.00 +0.124 A ATOM 17 F LIG 1 -9.220 3.398 0.234 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -7.030 2.846 0.911 0.00 0.00 +0.042 A ATOM 19 C LIG 1 -6.132 1.902 1.411 0.00 0.00 +0.049 A ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 1.629 -1.516 -0.077 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 C LIG 1 1.833 -0.373 -1.070 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 3.031 -0.574 -1.823 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 4.215 -0.107 -1.327 0.00 0.00 +0.121 A ATOM 24 C LIG 1 5.316 -0.329 -2.157 0.00 0.00 +0.046 A ATOM 25 C LIG 1 6.595 0.090 -1.780 0.00 0.00 +0.013 A ATOM 26 C LIG 1 6.791 0.743 -0.559 0.00 0.00 -0.006 A ATOM 27 C LIG 1 5.686 0.963 0.274 0.00 0.00 +0.013 A ATOM 28 C LIG 1 4.406 0.538 -0.106 0.00 0.00 +0.046 A BRANCH 26 29 ATOM 29 C LIG 1 8.114 1.211 -0.164 0.00 0.00 +0.084 A ATOM 30 C LIG 1 8.532 2.473 0.021 0.00 0.00 +0.208 A ATOM 31 N LIG 1 9.829 2.574 0.411 0.00 0.00 -0.287 N ATOM 32 H LIG 1 10.277 3.461 0.583 0.00 0.00 +0.172 HD ATOM 33 C LIG 1 10.510 1.391 0.551 0.00 0.00 +0.291 A ATOM 34 O LIG 1 11.672 1.243 0.886 0.00 0.00 -0.260 OA ATOM 35 S LIG 1 9.394 0.072 0.153 0.00 0.00 -0.023 S BRANCH 30 36 ATOM 36 O LIG 1 7.842 3.631 -0.139 0.00 0.00 -0.493 OA ATOM 37 H LIG 1 6.965 3.409 -0.500 0.00 0.00 +0.294 HD ENDBRANCH 30 36 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12