REMARK Name = BDB050813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.069 0.814 -0.043 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -0.693 1.263 -1.156 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -1.980 0.746 -1.358 0.00 0.00 +0.026 A ATOM 4 S LIG 1 -2.702 1.444 -2.771 0.00 0.00 -0.096 S ATOM 5 C LIG 1 -1.344 2.410 -3.101 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.548 -0.217 -0.485 0.00 0.00 -0.030 A ATOM 7 C LIG 1 -1.759 -0.643 0.599 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -0.350 2.224 -2.174 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -0.480 -0.143 0.816 0.00 0.00 +0.046 A ENDROOT BRANCH 1 10 ATOM 10 O LIG 1 1.325 1.349 0.099 0.00 0.00 -0.491 OA BRANCH 10 11 ATOM 11 C LIG 1 1.991 1.151 1.350 0.00 0.00 +0.235 C BRANCH 11 12 ATOM 12 C LIG 1 3.282 1.968 1.353 0.00 0.00 +0.100 C BRANCH 12 15 ATOM 13 C LIG 1 3.877 1.899 -1.970 0.00 0.00 +0.088 C ATOM 14 C LIG 1 4.571 1.321 -0.807 0.00 0.00 +0.126 A ATOM 15 C LIG 1 4.360 1.323 0.555 0.00 0.00 +0.086 A ATOM 16 N LIG 1 5.346 0.585 1.173 0.00 0.00 -0.214 NA ATOM 17 C LIG 1 6.111 0.166 0.181 0.00 0.00 +0.228 A ATOM 18 O LIG 1 5.692 0.581 -1.057 0.00 0.00 -0.440 OA BRANCH 17 19 ATOM 19 C LIG 1 7.314 -0.660 0.229 0.00 0.00 +0.037 A ATOM 20 C LIG 1 7.801 -1.105 1.468 0.00 0.00 +0.013 A ATOM 21 C LIG 1 8.949 -1.898 1.545 0.00 0.00 +0.001 A ATOM 22 C LIG 1 9.627 -2.256 0.382 0.00 0.00 +0.000 A ATOM 23 C LIG 1 9.158 -1.823 -0.857 0.00 0.00 +0.001 A ATOM 24 C LIG 1 8.009 -1.030 -0.933 0.00 0.00 +0.013 A ENDBRANCH 17 19 ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 C LIG 1 -3.939 -0.798 -0.640 0.00 0.00 +0.079 C BRANCH 25 26 ATOM 26 C LIG 1 -4.974 -0.167 0.304 0.00 0.00 +0.230 C BRANCH 26 27 ATOM 27 C LIG 1 -5.320 1.245 -0.169 0.00 0.00 +0.334 C ATOM 28 O LIG 1 -4.994 2.284 0.387 0.00 0.00 -0.248 OA BRANCH 27 29 ATOM 29 O LIG 1 -6.072 1.280 -1.287 0.00 0.00 -0.479 OA ATOM 30 H LIG 1 -6.196 2.235 -1.468 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 31 ATOM 31 O LIG 1 -6.101 -1.048 0.354 0.00 0.00 -0.365 OA BRANCH 31 32 ATOM 32 C LIG 1 -7.037 -0.692 1.371 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -8.170 -1.672 1.416 0.00 0.00 +0.015 C ATOM 34 C LIG 1 -7.966 -3.140 1.132 0.00 0.00 +0.006 C ATOM 35 C LIG 1 -8.735 -2.285 0.159 0.00 0.00 +0.006 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 12