REMARK Name = BDB025993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.787 -0.941 -0.120 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.092 0.262 -0.409 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.710 0.355 -0.209 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.025 -0.737 0.283 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -0.673 -1.922 0.545 0.00 0.00 +0.133 A ATOM 6 F LIG 1 -0.033 -3.003 1.016 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -2.052 -2.027 0.352 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -6.192 -1.300 2.987 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.436 -1.781 1.744 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -6.203 -2.786 0.952 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -7.502 -2.292 0.493 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.327 -3.249 -0.161 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.983 -4.325 -1.037 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -4.757 -2.110 -1.054 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -4.186 -0.969 -0.302 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -4.943 -0.568 0.910 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 1.490 -0.631 0.476 0.00 0.00 -0.038 C ATOM 18 C LIG 1 2.355 -1.810 0.104 0.00 0.00 +0.054 C ATOM 19 C LIG 1 3.818 -1.409 -0.129 0.00 0.00 +0.113 C ATOM 20 N LIG 1 4.283 -0.566 0.969 0.00 0.00 -0.296 N ATOM 21 C LIG 1 3.540 0.666 1.214 0.00 0.00 +0.135 C ATOM 22 C LIG 1 2.063 0.479 0.984 0.00 0.00 -0.004 C BRANCH 20 23 ATOM 23 C LIG 1 5.667 -0.390 1.033 0.00 0.00 +0.218 A ATOM 24 N LIG 1 6.470 -1.252 0.386 0.00 0.00 -0.222 NA ATOM 25 C LIG 1 7.804 -1.073 0.484 0.00 0.00 +0.120 A ATOM 26 C LIG 1 8.392 -0.062 1.206 0.00 0.00 +0.003 A ATOM 27 C LIG 1 7.497 0.765 1.841 0.00 0.00 +0.120 A ATOM 28 N LIG 1 6.158 0.627 1.767 0.00 0.00 -0.222 NA BRANCH 26 29 ATOM 29 C LIG 1 9.876 0.094 1.336 0.00 0.00 +0.122 C BRANCH 29 30 ATOM 30 N LIG 1 10.585 0.097 0.045 0.00 0.00 -0.304 NA ATOM 31 C LIG 1 10.317 1.322 -0.715 0.00 0.00 +0.104 C ATOM 32 C LIG 1 12.027 -0.043 0.262 0.00 0.00 +0.104 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 33 ATOM 33 N LIG 1 -2.881 1.311 -0.931 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -3.854 1.031 -1.045 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 -2.483 2.565 -1.319 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -1.359 3.046 -1.281 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.607 3.364 -1.882 0.00 0.00 +0.065 A ATOM 38 C LIG 1 -4.651 3.975 -1.068 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -5.619 4.692 -1.673 0.00 0.00 +0.083 A ATOM 40 C LIG 1 -5.630 4.858 -3.148 0.00 0.00 +0.249 A ATOM 41 O LIG 1 -6.514 5.493 -3.707 0.00 0.00 -0.268 OA ATOM 42 N LIG 1 -4.597 4.256 -3.823 0.00 0.00 -0.328 N ATOM 43 H LIG 1 -4.592 4.385 -4.829 0.00 0.00 +0.168 HD ATOM 44 C LIG 1 -3.602 3.532 -3.213 0.00 0.00 +0.099 A BRANCH 38 45 ATOM 45 C LIG 1 -4.597 3.808 0.418 0.00 0.00 +0.418 C ATOM 46 F LIG 1 -3.401 4.162 0.944 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.835 2.521 0.778 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -5.537 4.556 1.054 0.00 0.00 -0.166 F ENDBRANCH 38 45 ENDBRANCH 35 37 ENDBRANCH 2 33 TORSDOF 8