REMARK Name = BDB030542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.024 -0.484 -1.366 0.00 0.00 +0.159 A ATOM 2 C LIG 1 1.577 0.795 -1.312 0.00 0.00 +0.203 A ATOM 3 F LIG 1 0.956 1.748 -0.594 0.00 0.00 -0.198 F ATOM 4 C LIG 1 2.755 1.045 -2.011 0.00 0.00 +0.163 A ATOM 5 N LIG 1 3.311 0.061 -2.757 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 2.706 -1.134 -2.757 0.00 0.00 +0.225 A ATOM 7 N LIG 1 1.589 -1.460 -2.094 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -0.204 -0.717 -0.700 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -0.146 -0.283 0.219 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -0.602 -2.123 -0.608 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 -4.725 -1.263 0.650 0.00 0.00 -0.287 NA ATOM 12 C LIG 1 -3.806 -1.866 1.639 0.00 0.00 +0.117 C ATOM 13 C LIG 1 -2.324 -1.672 1.255 0.00 0.00 +0.133 C ATOM 14 C LIG 1 -2.057 -2.272 -0.131 0.00 0.00 +0.037 C ATOM 15 C LIG 1 -3.056 -1.694 -1.141 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -4.505 -1.873 -0.672 0.00 0.00 +0.086 C BRANCH 11 18 ATOM 17 C LIG 1 -6.675 -2.671 1.527 0.00 0.00 +0.037 C ATOM 18 C LIG 1 -6.161 -1.280 1.109 0.00 0.00 +0.093 C ATOM 19 C LIG 1 -7.116 -0.718 0.031 0.00 0.00 +0.037 C BRANCH 18 20 ATOM 20 C LIG 1 -6.277 -0.301 2.322 0.00 0.00 +0.230 C ATOM 21 O LIG 1 -6.789 -0.577 3.402 0.00 0.00 -0.274 OA ATOM 22 N LIG 1 -5.756 0.948 2.097 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -5.689 1.560 2.898 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -5.057 1.026 1.367 0.00 0.00 +0.145 HD ENDBRANCH 18 20 ENDBRANCH 11 18 BRANCH 13 25 ATOM 25 O LIG 1 -1.478 -2.306 2.215 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -1.720 -1.967 3.097 0.00 0.00 +0.210 HD ENDBRANCH 13 25 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 27 ATOM 27 N LIG 1 3.386 2.312 -2.018 0.00 0.00 -0.305 N BRANCH 27 28 ATOM 28 C LIG 1 4.497 2.514 -2.972 0.00 0.00 +0.075 C ATOM 29 C LIG 1 4.771 3.860 -3.592 0.00 0.00 +0.024 C ATOM 30 C LIG 1 4.210 2.753 -4.432 0.00 0.00 +0.024 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 3.467 3.057 -0.753 0.00 0.00 +0.142 C BRANCH 31 32 ATOM 32 C LIG 1 4.293 2.361 0.313 0.00 0.00 -0.030 A ATOM 33 C LIG 1 3.670 1.704 1.386 0.00 0.00 +0.006 A ATOM 34 C LIG 1 4.431 1.063 2.366 0.00 0.00 +0.013 A ATOM 35 C LIG 1 5.833 1.066 2.300 0.00 0.00 +0.055 A ATOM 36 C LIG 1 6.457 1.728 1.233 0.00 0.00 +0.013 A ATOM 37 C LIG 1 5.694 2.367 0.250 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 6.638 0.371 3.369 0.00 0.00 +0.417 C ATOM 39 F LIG 1 6.341 -0.956 3.466 0.00 0.00 -0.166 F ATOM 40 F LIG 1 6.418 0.894 4.608 0.00 0.00 -0.166 F ATOM 41 F LIG 1 7.986 0.436 3.174 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 4 27 TORSDOF 11