REMARK Name = BDB062526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.128 -1.165 0.689 0.00 0.00 +0.250 C ATOM 2 N LIG 1 -1.014 -0.429 0.335 0.00 0.00 -0.279 N ATOM 3 H LIG 1 -1.164 0.427 -0.185 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -2.096 -2.267 1.227 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 -5.015 1.031 -0.228 0.00 0.00 +0.090 A ATOM 6 N LIG 1 -5.622 -0.209 -0.059 0.00 0.00 -0.312 N ATOM 7 C LIG 1 -4.640 -1.140 0.298 0.00 0.00 +0.062 A ATOM 8 C LIG 1 -5.066 -2.490 0.527 0.00 0.00 +0.072 A ATOM 9 C LIG 1 -6.364 -2.817 0.391 0.00 0.00 +0.120 A ATOM 10 C LIG 1 -7.357 -1.837 0.017 0.00 0.00 +0.063 A ATOM 11 C LIG 1 -3.404 -0.513 0.347 0.00 0.00 +0.063 A ATOM 12 C LIG 1 -6.969 -0.569 -0.197 0.00 0.00 +0.095 A ATOM 13 C LIG 1 -3.660 0.852 0.023 0.00 0.00 +0.044 A BRANCH 5 15 ATOM 14 C LIG 1 -4.854 3.514 -0.704 0.00 0.00 +0.093 C ATOM 15 C LIG 1 -5.701 2.267 -0.592 0.00 0.00 +0.177 C ATOM 16 O LIG 1 -6.909 2.344 -0.810 0.00 0.00 -0.291 OA ENDBRANCH 5 15 BRANCH 9 17 ATOM 17 O LIG 1 -6.861 -4.080 0.592 0.00 0.00 -0.507 OA ATOM 18 H LIG 1 -6.123 -4.657 0.852 0.00 0.00 +0.292 HD ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 0.347 -0.751 0.541 0.00 0.00 +0.070 A ATOM 20 C LIG 1 1.292 0.156 0.036 0.00 0.00 +0.152 A ATOM 21 F LIG 1 0.830 1.247 -0.603 0.00 0.00 -0.203 F ATOM 22 C LIG 1 2.671 -0.051 0.174 0.00 0.00 +0.022 A ATOM 23 C LIG 1 3.095 -1.205 0.847 0.00 0.00 +0.017 A ATOM 24 C LIG 1 2.170 -2.127 1.367 0.00 0.00 -0.020 A ATOM 25 C LIG 1 0.796 -1.891 1.208 0.00 0.00 +0.032 A BRANCH 22 26 ATOM 26 C LIG 1 3.631 0.907 -0.355 0.00 0.00 +0.022 A ATOM 27 C LIG 1 4.941 0.623 -0.693 0.00 0.00 +0.117 A ATOM 28 N LIG 1 5.479 1.793 -1.141 0.00 0.00 -0.268 N ATOM 29 N LIG 1 4.622 2.821 -1.146 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 3.498 2.284 -0.665 0.00 0.00 +0.143 A BRANCH 28 31 ATOM 31 C LIG 1 6.868 1.923 -1.626 0.00 0.00 +0.107 C ATOM 32 C LIG 1 7.779 3.032 -1.153 0.00 0.00 +0.029 C ATOM 33 C LIG 1 8.063 1.615 -0.753 0.00 0.00 +0.029 C ENDBRANCH 28 31 ENDBRANCH 22 26 BRANCH 24 34 ATOM 34 C LIG 1 2.659 -3.359 2.082 0.00 0.00 +0.191 C BRANCH 34 35 ATOM 35 O LIG 1 3.440 -2.989 3.210 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 2.981 -2.252 3.648 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 2 19 TORSDOF 8