REMARK Name = BDB035411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.342 -0.805 -0.182 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -1.968 -0.971 -0.451 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.048 0.042 -0.186 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -1.450 1.211 0.343 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -2.744 1.396 0.630 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -3.704 0.427 0.380 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.322 -0.133 -0.473 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.310 0.819 -0.229 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.268 1.934 0.257 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.577 0.230 -0.683 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.845 0.782 -0.649 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.907 0.014 -1.144 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.655 -1.287 -1.644 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.358 -1.835 -1.671 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.323 -1.044 -1.180 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.862 -1.339 -1.073 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.093 -3.218 -2.200 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.240 -3.206 -3.260 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.511 -4.020 -1.266 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.208 -3.873 -2.619 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.321 0.554 -1.114 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 7.086 -0.098 -0.051 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.529 -0.075 0.804 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.444 0.465 0.099 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.395 1.784 0.918 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.546 0.958 2.211 0.00 0.00 +0.004 C ATOM 27 C LIG 1 9.078 -0.206 1.353 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.305 0.411 -1.148 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.397 -1.952 -0.539 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -5.827 -1.922 0.103 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -5.747 -3.458 0.267 0.00 0.00 -0.012 C ATOM 32 C LIG 1 -6.342 -4.037 1.534 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -4.208 -3.309 0.235 0.00 0.00 +0.022 C BRANCH 29 36 ATOM 34 C LIG 1 -5.233 0.144 -2.857 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -4.809 -1.214 -3.059 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.448 -2.140 -2.118 0.00 0.00 +0.144 A ATOM 37 N LIG 1 -4.083 -3.247 -2.730 0.00 0.00 -0.134 NA ATOM 38 N LIG 1 -4.221 -3.052 -4.083 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -4.657 -1.828 -4.265 0.00 0.00 +0.224 A ENDBRANCH 29 36 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -3.062 2.649 1.155 0.00 0.00 -0.326 N ATOM 41 H LIG 1 -2.143 3.103 1.188 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.699 2.623 2.475 0.00 0.00 +0.072 C ATOM 43 C LIG 1 -3.120 3.719 3.372 0.00 0.00 +0.022 C ATOM 44 C LIG 1 -3.807 5.004 2.921 0.00 0.00 +0.002 C ATOM 45 C LIG 1 -5.132 4.574 2.295 0.00 0.00 +0.002 C ATOM 46 C LIG 1 -5.163 3.049 2.365 0.00 0.00 +0.022 C ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 9