REMARK Name = BDB000881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.370 -1.675 1.105 0.00 0.00 +0.162 A ATOM 2 C LIG 1 1.212 -1.782 -0.004 0.00 0.00 +0.164 A ATOM 3 C LIG 1 0.637 -2.028 -1.252 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.736 -2.192 -1.414 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -1.577 -2.118 -0.294 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -2.952 -2.316 -0.551 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.422 -2.509 -1.803 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -2.516 -2.564 -2.784 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -1.196 -2.417 -2.647 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -1.005 -1.853 0.973 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 1.161 -0.099 2.585 0.00 0.00 +0.277 C ATOM 12 O LIG 1 0.859 -1.478 2.370 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 -3.883 -2.234 0.520 0.00 0.00 -0.284 N ATOM 14 H LIG 1 -3.504 -2.603 1.387 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 -5.233 -2.188 0.407 0.00 0.00 +0.120 A ATOM 16 N LIG 1 -5.883 -2.053 -0.790 0.00 0.00 -0.264 N ATOM 17 H LIG 1 -5.444 -2.012 -1.706 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 -7.226 -2.012 -0.682 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 -7.438 -2.121 0.639 0.00 0.00 +0.073 A ATOM 20 C LIG 1 -6.224 -2.241 1.358 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 -8.829 -2.100 1.175 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 -9.479 -0.728 1.062 0.00 0.00 +0.223 C ATOM 23 N LIG 1 -9.400 -0.179 -0.205 0.00 0.00 -0.283 N ATOM 24 H LIG 1 -8.797 -0.680 -0.868 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 -10.059 -0.232 2.026 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 -9.929 1.044 -0.664 0.00 0.00 +0.072 A ATOM 27 C LIG 1 -9.635 1.417 -1.983 0.00 0.00 +0.179 A ATOM 28 F LIG 1 -8.878 0.614 -2.748 0.00 0.00 -0.201 F ATOM 29 C LIG 1 -10.124 2.606 -2.513 0.00 0.00 +0.160 A ATOM 30 F LIG 1 -9.841 2.944 -3.778 0.00 0.00 -0.202 F ATOM 31 C LIG 1 -10.913 3.451 -1.742 0.00 0.00 +0.041 A ATOM 32 C LIG 1 -11.212 3.095 -0.427 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -10.724 1.895 0.109 0.00 0.00 +0.026 A ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 34 ATOM 34 O LIG 1 2.551 -1.641 0.234 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 3.441 -1.700 -0.878 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 4.873 -1.501 -0.379 0.00 0.00 +0.056 C BRANCH 36 37 ATOM 37 C LIG 1 5.067 -0.118 0.259 0.00 0.00 +0.087 C BRANCH 37 38 ATOM 38 N LIG 1 6.412 0.077 0.828 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 6.484 1.305 1.636 0.00 0.00 +0.084 C ATOM 40 C LIG 1 7.212 2.450 0.937 0.00 0.00 +0.019 C ATOM 41 C LIG 1 8.673 2.075 0.636 0.00 0.00 -0.006 C ATOM 42 C LIG 1 8.797 0.576 0.301 0.00 0.00 +0.019 C ATOM 43 C LIG 1 7.473 -0.017 -0.185 0.00 0.00 +0.084 C BRANCH 41 44 ATOM 44 C LIG 1 9.229 2.988 -0.470 0.00 0.00 +0.031 C BRANCH 44 45 ATOM 45 C LIG 1 10.748 2.929 -0.596 0.00 0.00 +0.156 C BRANCH 45 46 ATOM 46 O LIG 1 11.153 3.839 -1.611 0.00 0.00 -0.395 OA ATOM 47 H LIG 1 12.123 3.783 -1.674 0.00 0.00 +0.209 HD ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 14