REMARK Name = BDB044542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.809 1.117 -0.225 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.490 1.866 -0.840 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.411 0.229 -1.083 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.508 0.567 -2.265 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.162 -0.978 -0.506 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.370 -0.443 0.156 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.162 0.158 0.943 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.547 -0.163 -0.511 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.801 -0.547 -1.650 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.551 0.667 0.316 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.581 1.179 -0.570 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.722 0.717 -1.461 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.357 2.247 -0.269 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -7.287 2.878 0.774 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.205 2.481 -1.293 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.147 3.582 -1.239 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.420 4.930 -1.174 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.916 3.505 -2.566 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.140 3.408 -0.085 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.108 -0.121 1.518 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.993 -1.296 1.162 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -6.444 -2.564 0.931 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.267 -3.643 0.598 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.645 -3.462 0.493 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -9.203 -2.205 0.719 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.382 -1.126 1.052 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.405 -2.067 -1.558 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -1.183 -2.869 -1.879 0.00 0.00 +0.061 A ATOM 29 N LIG 1 0.023 -2.648 -1.251 0.00 0.00 -0.241 NA ATOM 30 C LIG 1 0.860 -3.509 -1.784 0.00 0.00 +0.196 A ATOM 31 N LIG 1 0.246 -4.292 -2.718 0.00 0.00 -0.351 N ATOM 32 H LIG 1 0.684 -5.025 -3.261 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 -1.061 -3.901 -2.788 0.00 0.00 +0.107 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.264 0.883 0.777 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.608 0.522 0.094 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 1.677 1.272 -1.134 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 2.417 0.883 -1.646 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.818 0.948 0.934 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 5.149 0.377 1.250 0.00 0.00 -0.304 N ATOM 40 H LIG 1 5.064 1.058 1.995 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 4.099 0.376 0.356 0.00 0.00 +0.216 C ATOM 42 O LIG 1 4.184 0.008 -0.810 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 6.534 0.098 0.848 0.00 0.00 +0.162 C BRANCH 43 44 ATOM 44 C LIG 1 7.039 1.250 -0.066 0.00 0.00 +0.234 C ATOM 45 N LIG 1 8.043 0.961 -0.954 0.00 0.00 -0.308 N ATOM 46 H LIG 1 8.443 0.032 -1.020 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 6.618 2.398 0.085 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 8.589 1.961 -1.852 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 9.998 2.347 -1.469 0.00 0.00 +0.058 A ATOM 50 N LIG 1 11.005 1.922 -2.278 0.00 0.00 -0.258 NA ATOM 51 C LIG 1 12.265 2.280 -1.941 0.00 0.00 +0.111 A ATOM 52 C LIG 1 12.581 3.020 -0.813 0.00 0.00 +0.020 A ATOM 53 C LIG 1 11.543 3.426 0.020 0.00 0.00 +0.003 A ATOM 54 C LIG 1 10.233 3.089 -0.310 0.00 0.00 +0.025 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 6.871 -1.372 0.477 0.00 0.00 +0.015 C ATOM 56 C LIG 1 6.440 -2.319 1.609 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 7.108 -3.064 -1.419 0.00 0.00 +0.004 C ATOM 58 C LIG 1 6.333 -1.867 -0.879 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 59 ATOM 59 C LIG 1 -0.146 0.105 2.051 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 0.169 -1.405 2.170 0.00 0.00 -0.015 C ATOM 61 C LIG 1 1.535 -1.710 2.791 0.00 0.00 +0.007 C ATOM 62 C LIG 1 -0.907 -2.086 3.027 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 34 59 ENDBRANCH 1 34 TORSDOF 23