REMARK Name = BDB010812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.487 1.028 0.866 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.126 1.343 0.918 0.00 0.00 +0.128 A ATOM 3 C LIG 1 0.324 2.219 1.894 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.648 2.478 1.765 0.00 0.00 -0.209 NA ATOM 5 C LIG 1 2.059 1.820 0.692 0.00 0.00 +0.156 A ATOM 6 N LIG 1 -0.444 2.781 2.837 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -1.726 2.424 2.718 0.00 0.00 +0.203 A ATOM 8 N LIG 1 1.022 1.020 0.209 0.00 0.00 -0.320 N ATOM 9 N LIG 1 -2.270 1.607 1.800 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.640 3.006 3.725 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -2.145 3.843 4.653 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -1.188 4.140 4.755 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.171 4.217 5.428 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -3.111 4.976 6.381 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.309 3.600 4.969 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.913 2.807 3.842 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 C LIG 1 3.450 2.032 0.088 0.00 0.00 +0.207 C ATOM 18 F LIG 1 4.167 2.816 0.977 0.00 0.00 -0.227 F ATOM 19 C LIG 1 4.279 0.750 0.007 0.00 0.00 +0.063 C BRANCH 17 20 ATOM 20 C LIG 1 3.362 2.766 -1.256 0.00 0.00 +0.085 A ATOM 21 N LIG 1 3.467 2.057 -2.415 0.00 0.00 -0.256 NA ATOM 22 C LIG 1 3.379 2.741 -3.578 0.00 0.00 +0.111 A ATOM 23 C LIG 1 3.174 4.108 -3.656 0.00 0.00 +0.020 A ATOM 24 C LIG 1 3.057 4.821 -2.471 0.00 0.00 +0.003 A ATOM 25 C LIG 1 3.151 4.147 -1.257 0.00 0.00 +0.027 A ENDBRANCH 17 20 ENDBRANCH 5 17 BRANCH 1 26 ATOM 26 N LIG 1 -2.068 0.204 -0.085 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -1.466 -0.512 -0.455 0.00 0.00 +0.148 HD BRANCH 26 29 ATOM 28 C LIG 1 -3.497 -1.385 1.119 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -3.455 -0.238 0.109 0.00 0.00 +0.072 C BRANCH 29 30 ATOM 30 C LIG 1 -4.029 -0.628 -1.269 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -3.522 -1.901 -2.000 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -4.827 -2.610 -1.597 0.00 0.00 +0.001 C ATOM 33 C LIG 1 -5.456 -1.228 -1.347 0.00 0.00 +0.005 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 BRANCH 8 34 ATOM 34 C LIG 1 1.107 0.051 -0.871 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 1.520 -1.370 -0.424 0.00 0.00 +0.009 C ATOM 36 C LIG 1 1.925 -2.204 -1.658 0.00 0.00 +0.005 C ATOM 37 C LIG 1 1.683 -3.708 -1.504 0.00 0.00 +0.003 C ATOM 38 C LIG 1 1.884 -4.219 -0.076 0.00 0.00 -0.014 C ATOM 39 C LIG 1 3.361 -4.189 0.328 0.00 0.00 +0.007 C ATOM 40 C LIG 1 1.008 -3.449 0.929 0.00 0.00 +0.003 C ATOM 41 C LIG 1 0.467 -2.116 0.399 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 8