REMARK Name = BDB054274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.392 -0.356 0.038 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.760 -0.300 0.120 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.298 0.165 -0.605 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.322 -0.742 0.964 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.515 -0.691 1.314 0.00 0.00 +0.108 C BRANCH 5 6 ATOM 6 C LIG 1 -3.970 -1.065 0.901 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 O LIG 1 -4.442 -0.150 -0.103 0.00 0.00 -0.387 OA ATOM 8 H LIG 1 -4.641 0.701 0.332 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -4.043 -2.511 0.340 0.00 0.00 +0.145 C BRANCH 9 10 ATOM 10 O LIG 1 -3.673 -3.425 1.375 0.00 0.00 -0.389 OA ATOM 11 H LIG 1 -4.451 -3.590 1.936 0.00 0.00 +0.210 HD ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 -5.443 -2.865 -0.203 0.00 0.00 +0.037 C BRANCH 12 13 ATOM 13 C LIG 1 -5.493 -4.144 -1.069 0.00 0.00 -0.015 C ATOM 14 C LIG 1 -6.901 -4.310 -1.653 0.00 0.00 +0.007 C ATOM 15 C LIG 1 -5.105 -5.416 -0.314 0.00 0.00 +0.007 C ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -2.449 0.392 2.424 0.00 0.00 +0.060 C BRANCH 16 17 ATOM 17 C LIG 1 -3.094 1.717 2.091 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -4.391 2.010 2.542 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -5.039 3.201 2.171 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -4.361 4.130 1.350 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -5.012 5.313 0.964 0.00 0.00 +0.008 A ATOM 22 C LIG 1 -6.321 5.573 1.375 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -6.988 4.662 2.187 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -3.048 3.850 0.937 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -6.352 3.484 2.585 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -2.421 2.658 1.306 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 5 16 ENDBRANCH 2 5 BRANCH 1 27 ATOM 27 C LIG 1 0.195 0.102 -1.319 0.00 0.00 +0.162 C BRANCH 27 29 ATOM 28 C LIG 1 2.397 1.161 -0.915 0.00 0.00 +0.234 C ATOM 29 N LIG 1 1.647 0.036 -1.188 0.00 0.00 -0.302 N ATOM 30 H LIG 1 2.003 -0.843 -0.831 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 1.984 2.299 -1.118 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 3.844 0.871 -0.452 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 N LIG 1 3.788 -0.101 0.646 0.00 0.00 -0.270 N ATOM 34 H LIG 1 2.893 -0.500 0.911 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 4.702 -0.242 1.647 0.00 0.00 +0.401 C ATOM 36 O LIG 1 4.502 -1.019 2.569 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 5.789 0.545 1.494 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 6.883 0.490 2.446 0.00 0.00 +0.107 C ATOM 39 C LIG 1 7.896 1.532 1.944 0.00 0.00 +0.055 C ATOM 40 C LIG 1 6.428 0.893 3.854 0.00 0.00 +0.055 C ATOM 41 C LIG 1 7.552 -0.889 2.431 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 4.715 0.435 -1.673 0.00 0.00 +0.015 C ATOM 43 C LIG 1 4.648 -1.070 -1.979 0.00 0.00 +0.010 C BRANCH 42 45 ATOM 44 C LIG 1 6.972 0.873 -2.817 0.00 0.00 +0.004 C ATOM 45 C LIG 1 6.184 0.887 -1.511 0.00 0.00 +0.002 C ENDBRANCH 42 45 ENDBRANCH 32 42 ENDBRANCH 28 32 ENDBRANCH 27 29 BRANCH 27 46 ATOM 46 C LIG 1 -0.322 -0.746 -2.506 0.00 0.00 +0.015 C ATOM 47 C LIG 1 -0.004 -2.241 -2.352 0.00 0.00 +0.010 C BRANCH 46 48 ATOM 48 C LIG 1 0.214 -0.257 -3.870 0.00 0.00 +0.002 C ATOM 49 C LIG 1 -0.179 1.174 -4.207 0.00 0.00 +0.004 C ENDBRANCH 46 48 ENDBRANCH 27 46 ENDBRANCH 1 27 TORSDOF 19