REMARK Name = BDB025786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.128 -1.323 -0.325 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.424 0.059 -0.380 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.717 0.499 -0.679 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.759 -0.418 -0.915 0.00 0.00 +0.021 A ATOM 5 C LIG 1 2.443 -1.785 -0.843 0.00 0.00 +0.133 A ATOM 6 F LIG 1 3.393 -2.710 -1.046 0.00 0.00 -0.205 F ATOM 7 C LIG 1 1.155 -2.238 -0.556 0.00 0.00 +0.064 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 4.124 0.051 -1.224 0.00 0.00 +0.003 A ATOM 9 C LIG 1 4.714 1.113 -0.521 0.00 0.00 +0.017 A ATOM 10 C LIG 1 5.993 1.503 -0.873 0.00 0.00 -0.006 A ATOM 11 C LIG 1 6.876 2.552 -0.295 0.00 0.00 +0.057 C ATOM 12 C LIG 1 8.229 2.107 -0.888 0.00 0.00 +0.107 C ATOM 13 N LIG 1 7.934 1.439 -2.153 0.00 0.00 -0.329 N ATOM 14 H LIG 1 8.553 0.726 -2.522 0.00 0.00 +0.147 HD ATOM 15 C LIG 1 6.659 0.866 -1.910 0.00 0.00 +0.122 A ATOM 16 N LIG 1 6.161 -0.160 -2.597 0.00 0.00 -0.240 NA ATOM 17 C LIG 1 4.904 -0.537 -2.238 0.00 0.00 +0.121 A ENDBRANCH 4 8 BRANCH 1 25 ATOM 18 C LIG 1 -3.284 -1.549 2.291 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -2.878 -2.757 1.436 0.00 0.00 +0.071 C ATOM 20 N LIG 1 -3.816 -2.823 0.276 0.00 0.00 -0.297 NA ATOM 21 C LIG 1 -4.912 -3.752 0.554 0.00 0.00 +0.105 C ATOM 22 C LIG 1 -3.099 -3.117 -0.989 0.00 0.00 +0.071 C ATOM 23 C LIG 1 -4.029 -3.139 -2.211 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -1.957 -2.085 -1.273 0.00 0.00 +0.123 C ATOM 25 N LIG 1 -1.201 -1.711 -0.052 0.00 0.00 -0.325 N ATOM 26 C LIG 1 -1.368 -2.659 1.060 0.00 0.00 +0.123 C ENDBRANCH 1 25 BRANCH 2 27 ATOM 27 N LIG 1 -0.659 0.915 -0.095 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -1.505 0.390 0.130 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.666 2.282 0.004 0.00 0.00 +0.250 C ATOM 30 O LIG 1 0.274 3.049 -0.147 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -2.006 2.818 0.385 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -2.224 3.550 1.629 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -3.460 4.008 1.915 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -4.585 3.790 0.974 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -5.710 4.201 1.223 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -4.278 3.101 -0.173 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -5.047 2.959 -0.819 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -3.024 2.628 -0.470 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -1.072 3.733 2.571 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -1.484 4.199 3.783 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.161 4.625 2.115 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -0.425 2.567 2.822 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 5