REMARK Name = BDB057665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.861 -2.243 -1.113 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.421 -0.550 -1.598 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -1.946 -1.520 -0.694 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -2.596 -1.699 0.532 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -3.706 -0.919 0.867 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -4.164 0.054 -0.019 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -3.542 0.224 -1.254 0.00 0.00 +0.053 A BRANCH 2 8 ATOM 8 C LIG 1 -1.767 -0.337 -2.946 0.00 0.00 +0.038 C BRANCH 8 10 ATOM 9 C LIG 1 -1.614 -1.107 -5.339 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -2.277 -1.331 -3.990 0.00 0.00 +0.001 C ENDBRANCH 8 10 ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 O LIG 1 -5.273 0.828 0.236 0.00 0.00 -0.456 OA BRANCH 11 12 ATOM 12 C LIG 1 -5.343 1.447 1.464 0.00 0.00 +0.129 A ATOM 13 C LIG 1 -4.269 2.146 2.023 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -4.425 2.780 3.257 0.00 0.00 +0.049 A ATOM 15 C LIG 1 -5.652 2.726 3.910 0.00 0.00 +0.117 A ATOM 16 C LIG 1 -6.733 2.051 3.349 0.00 0.00 +0.049 A ATOM 17 C LIG 1 -6.578 1.416 2.116 0.00 0.00 +0.050 A BRANCH 15 18 ATOM 18 O LIG 1 -5.758 3.360 5.113 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 -6.665 3.252 5.442 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -0.255 -3.135 -0.177 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 0.985 -3.746 -0.828 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 2.060 -2.701 -1.122 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 2.542 -2.185 0.120 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 3.486 -1.198 0.060 0.00 0.00 +0.121 A ATOM 25 C LIG 1 3.882 -0.695 1.300 0.00 0.00 +0.046 A ATOM 26 C LIG 1 4.843 0.317 1.389 0.00 0.00 +0.009 A ATOM 27 C LIG 1 5.423 0.852 0.230 0.00 0.00 -0.025 A ATOM 28 C LIG 1 5.027 0.331 -1.012 0.00 0.00 +0.009 A ATOM 29 C LIG 1 4.065 -0.683 -1.097 0.00 0.00 +0.046 A BRANCH 27 30 ATOM 30 C LIG 1 6.483 1.931 0.282 0.00 0.00 +0.172 C ATOM 31 C LIG 1 6.235 3.018 1.313 0.00 0.00 +0.238 C ATOM 32 O LIG 1 5.243 3.733 1.372 0.00 0.00 -0.274 OA ATOM 33 N LIG 1 7.272 3.131 2.191 0.00 0.00 -0.246 N ATOM 34 H LIG 1 7.256 3.822 2.924 0.00 0.00 +0.158 HD ATOM 35 C LIG 1 8.350 2.329 2.033 0.00 0.00 +0.279 C ATOM 36 O LIG 1 9.353 2.354 2.725 0.00 0.00 -0.263 OA ATOM 37 S LIG 1 8.122 1.246 0.689 0.00 0.00 -0.050 S ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12