REMARK Name = BDB041536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.782 1.851 -1.093 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.444 1.851 -0.978 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.855 0.857 -0.278 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.605 -0.145 0.329 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -4.008 -0.175 0.225 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -4.577 0.861 -0.530 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.450 0.884 -0.199 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.387 -0.044 0.404 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.134 -1.079 0.994 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.760 0.441 0.205 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.948 -0.126 0.624 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.143 0.535 0.303 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.096 1.748 -0.425 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.876 2.314 -0.846 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.709 1.632 -0.514 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.284 1.973 -0.820 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.828 3.599 -1.629 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.259 3.435 -2.854 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.091 4.557 -1.002 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.051 4.151 -1.851 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.474 -0.049 0.740 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 5.730 -1.376 0.163 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 6.826 -2.072 0.855 0.00 0.00 +0.088 C ATOM 24 C LIG 1 8.224 -1.506 0.547 0.00 0.00 +0.000 C ATOM 25 C LIG 1 9.305 -2.325 1.250 0.00 0.00 +0.009 C ATOM 26 C LIG 1 8.468 -1.477 -0.967 0.00 0.00 +0.006 C ATOM 27 C LIG 1 7.326 -0.771 -1.691 0.00 0.00 +0.016 C ATOM 28 C LIG 1 5.968 -1.353 -1.289 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -4.884 -1.371 0.899 0.00 0.00 +0.049 C ATOM 30 C LIG 1 -6.274 -0.976 1.490 0.00 0.00 +0.174 C ATOM 31 O LIG 1 -5.713 -0.885 2.825 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 -4.566 -1.663 2.401 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 -4.865 -2.558 -0.080 0.00 0.00 +0.092 C BRANCH 33 34 ATOM 34 C LIG 1 -5.477 -3.825 0.405 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -4.786 -4.926 0.845 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -3.360 -5.092 0.940 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -5.723 -5.853 1.178 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -6.920 -5.367 0.949 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -6.765 -4.095 0.455 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 N LIG 1 -4.313 2.896 -1.844 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -3.509 3.447 -2.141 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 -5.334 3.721 -1.187 0.00 0.00 +0.113 C BRANCH 42 43 ATOM 43 C LIG 1 -4.759 4.537 -0.022 0.00 0.00 +0.087 C BRANCH 43 45 ATOM 44 C LIG 1 -6.056 6.937 -0.552 0.00 0.00 +0.084 C ATOM 45 S LIG 1 -5.992 5.658 0.727 0.00 0.00 -0.163 S ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11