REMARK Name = BDB030507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.055 -1.671 -0.590 0.00 0.00 +0.162 A ATOM 2 C LIG 1 0.830 -1.768 0.071 0.00 0.00 +0.203 A ATOM 3 F LIG 1 0.741 -2.100 1.371 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -0.346 -1.500 -0.632 0.00 0.00 +0.159 A ATOM 5 N LIG 1 -0.327 -1.180 -1.936 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.881 -1.113 -2.502 0.00 0.00 +0.225 A ATOM 7 N LIG 1 2.059 -1.334 -1.899 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -1.581 -1.646 0.037 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -1.496 -1.218 0.968 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.763 -1.123 -0.645 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 -2.887 0.409 -0.498 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -3.179 0.873 0.943 0.00 0.00 +0.133 C ATOM 13 C LIG 1 -4.618 0.531 1.372 0.00 0.00 +0.116 C ATOM 14 N LIG 1 -5.621 1.072 0.444 0.00 0.00 -0.292 NA ATOM 15 C LIG 1 -5.396 0.606 -0.930 0.00 0.00 +0.085 C ATOM 16 C LIG 1 -3.987 0.959 -1.418 0.00 0.00 +0.023 C BRANCH 12 17 ATOM 17 O LIG 1 -2.241 0.301 1.859 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 -2.345 0.777 2.703 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 -6.981 0.753 0.928 0.00 0.00 +0.180 C BRANCH 19 20 ATOM 20 C LIG 1 -8.046 1.565 0.187 0.00 0.00 +0.225 C ATOM 21 O LIG 1 -8.237 2.766 0.348 0.00 0.00 -0.275 OA ATOM 22 N LIG 1 -8.812 0.858 -0.701 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -9.443 1.410 -1.269 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.501 -0.028 -1.071 0.00 0.00 +0.145 HD ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 25 ATOM 25 N LIG 1 3.288 -1.896 0.012 0.00 0.00 -0.309 N BRANCH 25 27 ATOM 26 C LIG 1 3.340 -1.006 2.321 0.00 0.00 +0.024 C ATOM 27 C LIG 1 3.441 -2.235 1.427 0.00 0.00 +0.103 C ENDBRANCH 25 27 BRANCH 25 28 ATOM 28 C LIG 1 4.498 -1.882 -0.816 0.00 0.00 +0.141 C BRANCH 28 29 ATOM 29 C LIG 1 5.333 -0.643 -0.564 0.00 0.00 -0.030 A ATOM 30 C LIG 1 6.573 -0.734 0.083 0.00 0.00 +0.006 A ATOM 31 C LIG 1 7.339 0.411 0.315 0.00 0.00 +0.013 A ATOM 32 C LIG 1 6.878 1.673 -0.090 0.00 0.00 +0.055 A ATOM 33 C LIG 1 5.643 1.762 -0.747 0.00 0.00 +0.013 A ATOM 34 C LIG 1 4.879 0.616 -0.979 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 7.715 2.906 0.143 0.00 0.00 +0.417 C ATOM 36 F LIG 1 8.475 2.830 1.272 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.974 4.042 0.272 0.00 0.00 -0.166 F ATOM 38 F LIG 1 8.586 3.142 -0.877 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11