REMARK Name = BDB025994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.343 -1.143 -0.534 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.677 0.027 -0.096 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.282 0.068 -0.020 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.510 -1.052 -0.371 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -1.187 -2.209 -0.788 0.00 0.00 +0.133 A ATOM 6 F LIG 1 -0.506 -3.324 -1.100 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -2.578 -2.261 -0.873 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -7.382 -1.761 -3.270 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -6.866 -1.353 -1.882 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -7.530 -2.119 -0.779 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -8.974 -1.857 -0.749 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.893 -1.785 0.535 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -7.432 -2.655 1.682 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -5.343 -1.949 0.511 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -4.765 -1.125 -0.576 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -5.318 -1.539 -1.883 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 0.967 -0.997 -0.267 0.00 0.00 -0.038 C ATOM 18 C LIG 1 1.576 -0.293 0.922 0.00 0.00 +0.054 C ATOM 19 C LIG 1 3.037 -0.700 1.158 0.00 0.00 +0.113 C ATOM 20 N LIG 1 3.775 -0.657 -0.101 0.00 0.00 -0.296 N ATOM 21 C LIG 1 3.275 -1.498 -1.184 0.00 0.00 +0.135 C ATOM 22 C LIG 1 1.769 -1.530 -1.208 0.00 0.00 -0.004 C BRANCH 20 23 ATOM 23 C LIG 1 5.165 -0.696 0.024 0.00 0.00 +0.218 A ATOM 24 N LIG 1 5.727 -0.378 1.204 0.00 0.00 -0.222 NA ATOM 25 C LIG 1 7.072 -0.385 1.288 0.00 0.00 +0.120 A ATOM 26 C LIG 1 7.905 -0.696 0.241 0.00 0.00 +0.003 A ATOM 27 C LIG 1 7.247 -1.017 -0.923 0.00 0.00 +0.120 A ATOM 28 N LIG 1 5.904 -1.025 -1.051 0.00 0.00 -0.222 NA BRANCH 26 29 ATOM 29 C LIG 1 9.398 -0.714 0.366 0.00 0.00 +0.122 C BRANCH 29 30 ATOM 30 N LIG 1 10.081 0.119 -0.635 0.00 0.00 -0.294 NA ATOM 31 C LIG 1 9.769 1.558 -0.458 0.00 0.00 +0.113 C ATOM 32 C LIG 1 10.861 2.461 -1.051 0.00 0.00 +0.175 C ATOM 33 O LIG 1 12.123 2.301 -0.388 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 12.322 0.984 0.139 0.00 0.00 +0.175 C ATOM 35 C LIG 1 11.545 -0.098 -0.627 0.00 0.00 +0.113 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 36 ATOM 36 N LIG 1 -3.520 1.108 0.234 0.00 0.00 -0.280 N ATOM 37 H LIG 1 -4.502 0.876 0.092 0.00 0.00 +0.155 HD ATOM 38 C LIG 1 -3.177 2.332 0.746 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -2.064 2.742 1.042 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -4.367 3.200 0.972 0.00 0.00 +0.065 A ATOM 41 C LIG 1 -4.839 3.542 2.309 0.00 0.00 +0.073 A ATOM 42 C LIG 1 -5.922 4.335 2.441 0.00 0.00 +0.083 A ATOM 43 C LIG 1 -6.623 4.863 1.244 0.00 0.00 +0.249 A ATOM 44 O LIG 1 -7.610 5.578 1.350 0.00 0.00 -0.268 OA ATOM 45 N LIG 1 -6.098 4.489 0.031 0.00 0.00 -0.328 N ATOM 46 H LIG 1 -6.570 4.862 -0.786 0.00 0.00 +0.168 HD ATOM 47 C LIG 1 -4.997 3.682 -0.112 0.00 0.00 +0.099 A BRANCH 41 48 ATOM 48 C LIG 1 -4.120 2.970 3.493 0.00 0.00 +0.418 C ATOM 49 F LIG 1 -4.792 3.205 4.653 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -2.883 3.493 3.658 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -3.992 1.621 3.403 0.00 0.00 -0.166 F ENDBRANCH 41 48 ENDBRANCH 38 40 ENDBRANCH 2 36 TORSDOF 8