REMARK Name = BDB030592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.218 -0.830 -0.762 0.00 0.00 +0.160 A ATOM 2 C LIG 1 -0.122 -1.368 -0.088 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.337 -2.050 1.050 0.00 0.00 -0.198 F ATOM 4 C LIG 1 1.145 -1.226 -0.650 0.00 0.00 +0.163 A ATOM 5 N LIG 1 1.278 -0.558 -1.821 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.171 -0.055 -2.385 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -1.076 -0.158 -1.915 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -2.497 -0.934 -0.172 0.00 0.00 -0.324 N ATOM 9 H LIG 1 -2.621 -1.875 0.206 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -3.617 -0.550 -1.042 0.00 0.00 +0.140 C BRANCH 10 14 ATOM 11 N LIG 1 -7.067 1.198 0.306 0.00 0.00 -0.291 NA ATOM 12 C LIG 1 -6.549 0.248 1.312 0.00 0.00 +0.119 C ATOM 13 C LIG 1 -5.092 -0.184 1.054 0.00 0.00 +0.162 C ATOM 14 C LIG 1 -4.961 -0.876 -0.335 0.00 0.00 +0.109 C ATOM 15 C LIG 1 -6.153 -0.534 -1.252 0.00 0.00 +0.054 C ATOM 16 C LIG 1 -6.618 0.906 -1.062 0.00 0.00 +0.088 C BRANCH 13 17 ATOM 17 O LIG 1 -4.241 0.963 1.193 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 -3.323 0.630 1.107 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 14 19 ATOM 19 O LIG 1 -4.997 -2.312 -0.119 0.00 0.00 -0.384 OA ATOM 20 H LIG 1 -4.991 -2.745 -0.992 0.00 0.00 +0.210 HD ENDBRANCH 14 19 BRANCH 11 21 ATOM 21 C LIG 1 -8.540 1.310 0.414 0.00 0.00 +0.180 C BRANCH 21 25 ATOM 22 N LIG 1 -8.226 3.685 -0.054 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -7.265 3.494 0.217 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.427 4.518 -0.585 0.00 0.00 +0.145 HD ATOM 25 C LIG 1 -9.033 2.597 -0.252 0.00 0.00 +0.225 C ATOM 26 O LIG 1 -10.084 2.681 -0.879 0.00 0.00 -0.275 OA ENDBRANCH 21 25 ENDBRANCH 11 21 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 27 ATOM 27 N LIG 1 2.319 -1.723 -0.032 0.00 0.00 -0.305 N BRANCH 27 28 ATOM 28 C LIG 1 2.275 -2.485 1.230 0.00 0.00 +0.075 C ATOM 29 C LIG 1 3.375 -2.392 2.256 0.00 0.00 +0.024 C ATOM 30 C LIG 1 2.036 -1.794 2.547 0.00 0.00 +0.024 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 3.445 -2.001 -0.934 0.00 0.00 +0.142 C BRANCH 31 32 ATOM 32 C LIG 1 4.638 -1.110 -0.652 0.00 0.00 -0.030 A ATOM 33 C LIG 1 5.897 -1.668 -0.410 0.00 0.00 +0.005 A ATOM 34 C LIG 1 7.005 -0.850 -0.175 0.00 0.00 +0.007 A ATOM 35 C LIG 1 6.897 0.555 -0.187 0.00 0.00 +0.001 A ATOM 36 C LIG 1 5.630 1.107 -0.435 0.00 0.00 +0.007 A ATOM 37 C LIG 1 4.521 0.285 -0.669 0.00 0.00 +0.005 A BRANCH 35 38 ATOM 38 C LIG 1 8.153 1.404 0.070 0.00 0.00 +0.282 C BRANCH 38 39 ATOM 39 C LIG 1 8.527 1.405 1.558 0.00 0.00 +0.431 C ATOM 40 F LIG 1 8.733 0.148 2.030 0.00 0.00 -0.167 F ATOM 41 F LIG 1 9.667 2.093 1.804 0.00 0.00 -0.167 F ATOM 42 F LIG 1 7.559 1.953 2.329 0.00 0.00 -0.167 F ENDBRANCH 38 39 BRANCH 38 43 ATOM 43 C LIG 1 8.037 2.892 -0.289 0.00 0.00 +0.431 C ATOM 44 F LIG 1 7.686 3.030 -1.598 0.00 0.00 -0.167 F ATOM 45 F LIG 1 7.115 3.558 0.437 0.00 0.00 -0.167 F ATOM 46 F LIG 1 9.211 3.550 -0.151 0.00 0.00 -0.167 F ENDBRANCH 38 43 BRANCH 38 47 ATOM 47 O LIG 1 9.211 0.799 -0.747 0.00 0.00 -0.369 OA ATOM 48 H LIG 1 8.904 0.837 -1.673 0.00 0.00 +0.211 HD ENDBRANCH 38 47 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 4 27 TORSDOF 15