REMARK Name = BDB010223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.196 -0.311 1.138 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.836 -0.014 1.220 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.048 -0.953 1.727 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.330 -0.499 1.727 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.264 0.739 1.298 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.309 -2.168 2.171 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -1.633 -2.358 2.095 0.00 0.00 +0.203 A ATOM 8 N LIG 1 -0.029 1.065 0.921 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.565 -1.511 1.620 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.108 -3.670 2.591 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -1.215 -4.550 3.073 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -0.218 -4.427 3.145 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.901 -5.637 3.447 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -1.429 -6.651 3.933 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.232 -5.419 3.190 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.326 -4.106 2.624 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 N LIG 1 2.307 1.613 1.165 0.00 0.00 -0.298 N ATOM 18 C LIG 1 3.631 0.965 0.875 0.00 0.00 +0.080 C ATOM 19 C LIG 1 4.772 1.969 1.127 0.00 0.00 +0.023 C ATOM 20 C LIG 1 4.815 2.409 2.590 0.00 0.00 +0.003 C ATOM 21 C LIG 1 3.430 2.429 3.229 0.00 0.00 +0.019 C ATOM 22 C LIG 1 2.350 2.687 2.187 0.00 0.00 +0.108 C BRANCH 18 23 ATOM 23 C LIG 1 3.652 0.470 -0.593 0.00 0.00 +0.057 C BRANCH 23 24 ATOM 24 C LIG 1 4.851 -0.381 -0.941 0.00 0.00 -0.046 A ATOM 25 C LIG 1 5.843 0.100 -1.805 0.00 0.00 +0.004 A ATOM 26 C LIG 1 6.950 -0.691 -2.118 0.00 0.00 +0.000 A ATOM 27 C LIG 1 7.073 -1.968 -1.574 0.00 0.00 +0.000 A ATOM 28 C LIG 1 6.089 -2.457 -0.717 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.982 -1.669 -0.403 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 5 17 BRANCH 1 30 ATOM 30 N LIG 1 -3.130 0.569 0.615 0.00 0.00 -0.324 N ATOM 31 H LIG 1 -2.748 1.057 -0.186 0.00 0.00 +0.148 HD BRANCH 30 33 ATOM 32 C LIG 1 -5.282 -0.170 1.638 0.00 0.00 +0.028 C ATOM 33 C LIG 1 -4.521 0.163 0.358 0.00 0.00 +0.072 C BRANCH 33 34 ATOM 34 C LIG 1 -4.645 -0.882 -0.758 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -4.586 -2.417 -0.498 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -5.598 -2.575 -1.651 0.00 0.00 +0.001 C ATOM 37 C LIG 1 -6.066 -1.140 -1.340 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 1 30 BRANCH 8 38 ATOM 38 C LIG 1 -0.449 2.335 0.345 0.00 0.00 +0.160 C BRANCH 38 39 ATOM 39 C LIG 1 -0.806 2.259 -1.125 0.00 0.00 -0.028 A ATOM 40 C LIG 1 -0.106 1.448 -2.029 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -0.456 1.418 -3.381 0.00 0.00 +0.013 A ATOM 42 C LIG 1 -1.508 2.208 -3.865 0.00 0.00 +0.055 A ATOM 43 C LIG 1 -2.187 3.046 -2.971 0.00 0.00 +0.013 A ATOM 44 C LIG 1 -1.836 3.076 -1.619 0.00 0.00 +0.006 A BRANCH 42 45 ATOM 45 C LIG 1 -1.872 2.193 -5.330 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -1.216 3.156 -6.035 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -1.581 1.013 -5.944 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -3.199 2.408 -5.549 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 8 38 TORSDOF 10