REMARK Name = BDB019691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.704 1.569 1.125 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -0.861 0.458 0.356 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -2.124 0.033 0.122 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -3.233 0.702 0.644 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -3.058 1.860 1.420 0.00 0.00 -0.024 A ATOM 6 C LIG 1 -1.754 2.292 1.671 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.241 -1.163 -0.732 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -1.425 -1.312 -1.870 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -1.516 -2.433 -2.712 0.00 0.00 -0.022 A ATOM 10 C LIG 1 -2.454 -3.426 -2.405 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -3.264 -3.309 -1.277 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -3.159 -2.188 -0.450 0.00 0.00 +0.010 A BRANCH 9 13 ATOM 13 C LIG 1 -0.688 -2.535 -3.964 0.00 0.00 +0.191 C BRANCH 13 14 ATOM 14 O LIG 1 0.634 -2.062 -3.738 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 1.071 -2.051 -4.606 0.00 0.00 +0.210 HD ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 3 7 BRANCH 1 18 ATOM 16 N LIG 1 1.642 1.094 0.902 0.00 0.00 -0.304 N ATOM 17 H LIG 1 1.263 0.285 0.415 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 0.712 1.994 1.367 0.00 0.00 +0.263 C ATOM 19 O LIG 1 0.980 3.050 1.927 0.00 0.00 -0.269 OA BRANCH 16 20 ATOM 20 C LIG 1 3.070 1.333 0.916 0.00 0.00 +0.101 C ATOM 21 C LIG 1 3.489 2.218 -0.260 0.00 0.00 +0.033 C BRANCH 20 24 ATOM 22 C LIG 1 4.309 -2.163 -0.061 0.00 0.00 +0.124 A ATOM 23 C LIG 1 3.619 -0.950 -0.089 0.00 0.00 +0.051 A ATOM 24 C LIG 1 3.825 0.016 0.912 0.00 0.00 -0.021 A ATOM 25 C LIG 1 4.756 -0.257 1.927 0.00 0.00 +0.051 A ATOM 26 C LIG 1 5.467 -1.460 1.951 0.00 0.00 +0.124 A ATOM 27 C LIG 1 5.240 -2.407 0.954 0.00 0.00 +0.091 A BRANCH 22 29 ATOM 28 C LIG 1 3.081 -3.078 -1.877 0.00 0.00 +0.277 C ATOM 29 O LIG 1 4.172 -3.180 -0.968 0.00 0.00 -0.495 OA ENDBRANCH 22 29 BRANCH 26 30 ATOM 30 O LIG 1 6.343 -1.583 2.995 0.00 0.00 -0.495 OA ATOM 31 C LIG 1 7.090 -2.791 3.066 0.00 0.00 +0.277 C ENDBRANCH 26 30 ENDBRANCH 20 24 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 5 32 ATOM 32 C LIG 1 -4.227 2.607 2.014 0.00 0.00 +0.158 C BRANCH 32 33 ATOM 33 N LIG 1 -5.273 2.886 1.040 0.00 0.00 -0.330 N ATOM 34 C LIG 1 -5.233 3.805 0.015 0.00 0.00 +0.107 A ATOM 35 C LIG 1 -4.060 4.662 -0.294 0.00 0.00 +0.086 C ATOM 36 N LIG 1 -6.372 3.803 -0.649 0.00 0.00 -0.241 NA ATOM 37 C LIG 1 -7.170 2.878 -0.032 0.00 0.00 +0.130 A ATOM 38 C LIG 1 -6.512 2.299 1.024 0.00 0.00 +0.107 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10