REMARK Name = BDB044164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 -0.466 1.386 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.122 -0.850 0.724 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.059 -1.659 1.336 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.963 -0.157 0.436 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.868 0.648 -0.489 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.307 -0.791 -0.150 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.561 -1.049 0.738 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 4.737 -2.457 0.934 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 5.391 -2.577 1.646 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 5.862 -0.438 0.221 0.00 0.00 +0.153 C BRANCH 10 11 ATOM 11 C LIG 1 5.814 1.067 0.261 0.00 0.00 +0.310 C ATOM 12 O LIG 1 5.285 1.719 1.148 0.00 0.00 -0.251 OA BRANCH 11 13 ATOM 13 O LIG 1 6.466 1.581 -0.817 0.00 0.00 -0.462 OA BRANCH 13 14 ATOM 14 C LIG 1 6.481 3.016 -0.929 0.00 0.00 +0.170 C ATOM 15 C LIG 1 7.652 3.575 -0.131 0.00 0.00 +0.052 C ATOM 16 C LIG 1 6.625 3.347 -2.408 0.00 0.00 +0.052 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 3.070 -1.790 -1.310 0.00 0.00 +0.028 C BRANCH 17 19 ATOM 18 C LIG 1 3.699 -2.878 -3.481 0.00 0.00 +0.007 C ATOM 19 C LIG 1 4.093 -1.808 -2.456 0.00 0.00 -0.015 C ATOM 20 C LIG 1 4.202 -0.456 -3.157 0.00 0.00 +0.007 C ENDBRANCH 17 19 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 -1.433 0.080 0.808 0.00 0.00 -0.303 N ATOM 22 H LIG 1 -1.314 0.670 -0.015 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 -2.682 -0.355 1.168 0.00 0.00 +0.217 C ATOM 24 O LIG 1 -2.877 -1.118 2.114 0.00 0.00 -0.275 OA BRANCH 23 25 ATOM 25 C LIG 1 -3.819 0.234 0.339 0.00 0.00 +0.088 C BRANCH 25 26 ATOM 26 C LIG 1 -4.424 1.445 1.075 0.00 0.00 +0.049 C BRANCH 26 27 ATOM 27 C LIG 1 -3.494 2.641 1.164 0.00 0.00 -0.039 A ATOM 28 C LIG 1 -3.237 3.501 0.058 0.00 0.00 -0.015 A ATOM 29 C LIG 1 -2.320 4.571 0.226 0.00 0.00 -0.018 A ATOM 30 C LIG 1 -2.037 5.431 -0.849 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -2.647 5.258 -2.090 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -3.553 4.222 -2.271 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -1.695 4.770 1.465 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -1.962 3.933 2.544 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -3.845 3.358 -1.212 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -2.855 2.878 2.395 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 37 ATOM 37 C LIG 1 -4.899 -0.841 0.126 0.00 0.00 +0.109 C BRANCH 37 38 ATOM 38 C LIG 1 -4.424 -1.946 -0.808 0.00 0.00 +0.216 C ATOM 39 N LIG 1 -5.291 -3.014 -1.011 0.00 0.00 -0.297 N ATOM 40 C LIG 1 -4.935 -3.985 -2.051 0.00 0.00 +0.136 C ATOM 41 C LIG 1 -5.593 -5.348 -1.816 0.00 0.00 +0.179 C ATOM 42 O LIG 1 -7.011 -5.216 -1.637 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -7.291 -4.395 -0.495 0.00 0.00 +0.179 C ATOM 44 C LIG 1 -6.719 -2.984 -0.674 0.00 0.00 +0.136 C ATOM 45 O LIG 1 -3.322 -1.886 -1.357 0.00 0.00 -0.276 OA ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 23 25 ENDBRANCH 1 21 BRANCH 1 46 ATOM 46 C LIG 1 0.082 0.104 2.788 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.055 -0.953 3.840 0.00 0.00 +0.038 A ATOM 48 N LIG 1 -1.069 -1.694 4.117 0.00 0.00 -0.348 N ATOM 49 H LIG 1 -1.961 -1.626 3.630 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 -0.748 -2.568 5.116 0.00 0.00 +0.196 A ATOM 51 N LIG 1 0.502 -2.427 5.497 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 1.009 -1.421 4.717 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18