REMARK Name = BDB031437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.216 -0.527 1.095 0.00 0.00 +0.118 C ATOM 2 N LIG 1 0.471 0.848 1.617 0.00 0.00 -0.275 N ATOM 3 C LIG 1 -0.466 1.766 1.191 0.00 0.00 +0.248 C ATOM 4 O LIG 1 -0.567 2.935 1.511 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.288 1.101 0.181 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.270 1.665 -0.617 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.847 0.881 -1.629 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -2.371 -0.442 -1.803 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -1.371 -0.986 -0.984 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.844 -0.212 0.040 0.00 0.00 -0.005 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 1.499 -1.165 0.535 0.00 0.00 -0.017 A ATOM 12 C LIG 1 2.287 -2.047 1.303 0.00 0.00 +0.009 A ATOM 13 C LIG 1 3.470 -2.592 0.796 0.00 0.00 +0.039 A ATOM 14 C LIG 1 3.893 -2.249 -0.479 0.00 0.00 +0.123 A ATOM 15 F LIG 1 5.031 -2.766 -0.961 0.00 0.00 -0.205 F ATOM 16 C LIG 1 3.161 -1.364 -1.256 0.00 0.00 +0.039 A ATOM 17 C LIG 1 1.978 -0.819 -0.749 0.00 0.00 +0.009 A ENDBRANCH 1 11 BRANCH 1 20 ATOM 18 C LIG 1 -0.898 -3.697 1.024 0.00 0.00 +0.010 C ATOM 19 C LIG 1 -0.882 -2.821 2.226 0.00 0.00 +0.023 C ATOM 20 C LIG 1 -0.429 -1.356 2.283 0.00 0.00 +0.099 C ATOM 21 C LIG 1 -1.905 -1.724 2.355 0.00 0.00 +0.044 C BRANCH 20 22 ATOM 22 O LIG 1 0.092 -1.005 3.597 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -0.230 -0.122 3.854 0.00 0.00 +0.210 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 7 24 ATOM 24 C LIG 1 -3.936 1.444 -2.543 0.00 0.00 +0.085 C ATOM 25 C LIG 1 -5.219 0.608 -2.456 0.00 0.00 +0.046 C ATOM 26 C LIG 1 -3.440 1.530 -3.991 0.00 0.00 +0.046 C BRANCH 24 27 ATOM 27 O LIG 1 -4.273 2.773 -2.130 0.00 0.00 -0.385 OA ATOM 28 H LIG 1 -4.960 3.108 -2.730 0.00 0.00 +0.211 HD ENDBRANCH 24 27 ENDBRANCH 7 24 BRANCH 2 29 ATOM 29 C LIG 1 1.651 1.248 2.385 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 2.835 1.685 1.543 0.00 0.00 +0.059 A ATOM 31 N LIG 1 3.987 0.979 1.688 0.00 0.00 -0.257 NA ATOM 32 C LIG 1 5.045 1.339 0.920 0.00 0.00 +0.131 A ATOM 33 C LIG 1 5.019 2.388 0.018 0.00 0.00 +0.059 A ATOM 34 CL LIG 1 6.399 2.779 -0.923 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 3.847 3.122 -0.103 0.00 0.00 +0.023 A ATOM 36 C LIG 1 2.741 2.770 0.670 0.00 0.00 +0.026 A ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 7