REMARK Name = BDB030527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.481 0.510 -1.061 0.00 0.00 +0.159 A ATOM 2 C LIG 1 0.442 -0.397 -1.582 0.00 0.00 +0.203 A ATOM 3 F LIG 1 0.180 -0.972 -2.768 0.00 0.00 -0.198 F ATOM 4 C LIG 1 1.584 -0.695 -0.841 0.00 0.00 +0.163 A ATOM 5 N LIG 1 1.770 -0.091 0.355 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.846 0.787 0.766 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -0.276 1.118 0.119 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -1.607 0.849 -1.833 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -1.958 0.037 -2.333 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.640 1.665 -1.203 0.00 0.00 +0.106 C BRANCH 10 14 ATOM 11 N LIG 1 -6.173 0.011 0.814 0.00 0.00 -0.294 NA ATOM 12 C LIG 1 -5.287 -0.905 0.082 0.00 0.00 +0.085 C ATOM 13 C LIG 1 -4.344 -0.214 -0.905 0.00 0.00 +0.020 C ATOM 14 C LIG 1 -3.506 0.869 -0.209 0.00 0.00 +0.008 C ATOM 15 C LIG 1 -4.429 1.824 0.561 0.00 0.00 +0.020 C ATOM 16 C LIG 1 -5.387 1.063 1.482 0.00 0.00 +0.085 C BRANCH 11 17 ATOM 17 C LIG 1 -7.230 0.564 -0.071 0.00 0.00 +0.180 C BRANCH 17 21 ATOM 18 N LIG 1 -8.701 0.453 1.876 0.00 0.00 -0.328 N ATOM 19 H LIG 1 -7.985 -0.166 2.244 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 -9.351 0.883 2.519 0.00 0.00 +0.145 HD ATOM 21 C LIG 1 -8.371 1.165 0.755 0.00 0.00 +0.225 C ATOM 22 O LIG 1 -8.989 2.174 0.432 0.00 0.00 -0.275 OA ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 23 ATOM 23 N LIG 1 2.577 -1.602 -1.303 0.00 0.00 -0.305 N BRANCH 23 24 ATOM 24 C LIG 1 2.264 -2.615 -2.328 0.00 0.00 +0.075 C ATOM 25 C LIG 1 3.336 -3.263 -3.168 0.00 0.00 +0.024 C ATOM 26 C LIG 1 2.388 -2.290 -3.794 0.00 0.00 +0.024 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 3.603 -1.956 -0.310 0.00 0.00 +0.142 C BRANCH 27 28 ATOM 28 C LIG 1 4.690 -0.902 -0.191 0.00 0.00 -0.028 A ATOM 29 C LIG 1 5.157 -0.519 1.077 0.00 0.00 +0.033 A ATOM 30 C LIG 1 6.178 0.438 1.210 0.00 0.00 +0.067 A ATOM 31 C LIG 1 6.743 1.008 0.063 0.00 0.00 +0.028 A ATOM 32 C LIG 1 6.290 0.624 -1.201 0.00 0.00 +0.002 A ATOM 33 C LIG 1 5.275 -0.325 -1.327 0.00 0.00 +0.005 A BRANCH 30 34 ATOM 34 N LIG 1 6.617 0.810 2.506 0.00 0.00 -0.220 N ATOM 35 N LIG 1 6.093 0.258 3.632 0.00 0.00 -0.154 NA ATOM 36 C LIG 1 6.778 0.875 4.595 0.00 0.00 +0.245 A ATOM 37 N LIG 1 7.701 1.781 4.173 0.00 0.00 -0.222 NA ATOM 38 C LIG 1 7.581 1.722 2.866 0.00 0.00 +0.225 A ENDBRANCH 30 34 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 4 23 TORSDOF 10