REMARK Name = BDB050814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.101 -4.331 -1.302 0.00 0.00 +0.235 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.523 -3.643 -0.116 0.00 0.00 -0.491 OA BRANCH 2 8 ATOM 3 C LIG 1 -4.021 -0.373 -0.974 0.00 0.00 -0.030 A ATOM 4 C LIG 1 -2.750 -0.187 -0.364 0.00 0.00 +0.026 A ATOM 5 C LIG 1 -1.909 -1.265 -0.061 0.00 0.00 +0.031 A ATOM 6 C LIG 1 -0.697 -0.827 0.577 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -0.622 0.535 0.717 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.336 -2.570 -0.405 0.00 0.00 +0.129 A ATOM 9 C LIG 1 -3.588 -2.779 -0.984 0.00 0.00 +0.046 A ATOM 10 S LIG 1 -2.005 1.308 0.102 0.00 0.00 -0.096 S ATOM 11 C LIG 1 -4.408 -1.697 -1.270 0.00 0.00 +0.008 A BRANCH 3 12 ATOM 12 C LIG 1 -4.981 0.759 -1.300 0.00 0.00 +0.079 C BRANCH 12 13 ATOM 13 C LIG 1 -6.003 1.079 -0.200 0.00 0.00 +0.230 C BRANCH 13 14 ATOM 14 C LIG 1 -6.915 -0.117 0.066 0.00 0.00 +0.334 C ATOM 15 O LIG 1 -7.737 -0.553 -0.726 0.00 0.00 -0.248 OA BRANCH 14 16 ATOM 16 O LIG 1 -6.706 -0.660 1.292 0.00 0.00 -0.479 OA ATOM 17 H LIG 1 -5.963 -0.170 1.718 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 O LIG 1 -5.340 1.438 1.027 0.00 0.00 -0.365 OA BRANCH 18 20 ATOM 19 C LIG 1 -5.227 3.865 0.896 0.00 0.00 +0.034 C ATOM 20 C LIG 1 -5.813 2.656 1.604 0.00 0.00 +0.157 C ENDBRANCH 18 20 ENDBRANCH 13 18 ENDBRANCH 12 13 ENDBRANCH 3 12 ENDBRANCH 2 8 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 0.397 -4.627 -1.223 0.00 0.00 +0.100 C BRANCH 21 22 ATOM 22 C LIG 1 1.243 -3.418 -1.432 0.00 0.00 +0.086 A ATOM 23 C LIG 1 1.409 -2.639 -2.559 0.00 0.00 +0.126 A ATOM 24 C LIG 1 0.869 -2.655 -3.929 0.00 0.00 +0.088 C ATOM 25 O LIG 1 2.273 -1.628 -2.248 0.00 0.00 -0.440 OA ATOM 26 C LIG 1 2.599 -1.850 -0.936 0.00 0.00 +0.228 A ATOM 27 N LIG 1 2.025 -2.917 -0.414 0.00 0.00 -0.214 NA BRANCH 26 28 ATOM 28 C LIG 1 3.494 -0.884 -0.304 0.00 0.00 +0.037 A ATOM 29 C LIG 1 3.845 -1.044 1.042 0.00 0.00 +0.014 A ATOM 30 C LIG 1 4.692 -0.128 1.678 0.00 0.00 +0.009 A ATOM 31 C LIG 1 5.211 0.978 0.988 0.00 0.00 -0.018 A ATOM 32 C LIG 1 4.856 1.134 -0.361 0.00 0.00 +0.009 A ATOM 33 C LIG 1 4.010 0.217 -0.999 0.00 0.00 +0.014 A BRANCH 31 34 ATOM 34 C LIG 1 6.100 1.942 1.657 0.00 0.00 -0.018 A ATOM 35 C LIG 1 5.819 3.319 1.638 0.00 0.00 +0.008 A ATOM 36 C LIG 1 6.662 4.235 2.274 0.00 0.00 +0.001 A ATOM 37 C LIG 1 7.802 3.790 2.938 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.099 2.430 2.968 0.00 0.00 +0.001 A ATOM 39 C LIG 1 7.255 1.515 2.333 0.00 0.00 +0.008 A ENDBRANCH 31 34 ENDBRANCH 26 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 12