REMARK Name = BDB025784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.454 -0.754 -0.548 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.865 0.537 -0.510 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.520 0.690 -0.362 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.366 -0.427 -0.253 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.766 -1.693 -0.303 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.519 -2.799 -0.190 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.612 -1.860 -0.448 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.585 -2.218 2.469 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.824 -2.330 1.138 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.551 -3.157 0.128 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -4.785 -4.520 0.623 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.789 -3.171 -1.157 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.564 -3.879 -2.282 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.422 -1.749 -1.679 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.851 -0.848 -0.663 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.570 -0.885 0.627 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.821 -0.265 -0.095 0.00 0.00 +0.004 A ATOM 18 C LIG 1 3.740 -0.996 -0.854 0.00 0.00 +0.032 A ATOM 19 C LIG 1 5.120 -0.817 -0.677 0.00 0.00 +0.092 A ATOM 20 C LIG 1 5.579 0.102 0.276 0.00 0.00 +0.139 A ATOM 21 N LIG 1 4.702 0.827 1.008 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 3.373 0.632 0.815 0.00 0.00 +0.121 A BRANCH 20 23 ATOM 23 N LIG 1 6.960 0.303 0.482 0.00 0.00 -0.310 N ATOM 24 C LIG 1 7.269 1.642 1.038 0.00 0.00 +0.134 C ATOM 25 C LIG 1 8.794 1.794 1.170 0.00 0.00 +0.178 C ATOM 26 O LIG 1 9.349 0.770 2.014 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.055 -0.531 1.477 0.00 0.00 +0.178 C ATOM 28 C LIG 1 7.540 -0.758 1.342 0.00 0.00 +0.134 C ENDBRANCH 20 23 BRANCH 19 29 ATOM 29 C LIG 1 6.023 -1.561 -1.503 0.00 0.00 +0.103 C ATOM 30 N LIG 1 6.723 -2.199 -2.176 0.00 0.00 -0.191 NA ENDBRANCH 19 29 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -1.759 1.620 -0.662 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.718 1.303 -0.802 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -1.475 2.961 -0.689 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -0.384 3.500 -0.568 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.686 3.793 -0.936 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -3.704 4.058 0.073 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -4.757 4.837 -0.246 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -4.885 5.418 -1.606 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -5.845 6.114 -1.909 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -3.869 5.120 -2.479 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -3.946 5.532 -3.403 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -2.789 4.335 -2.160 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -3.532 3.477 1.441 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -3.661 2.126 1.423 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -4.465 3.933 2.317 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -2.324 3.759 1.982 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 7