REMARK Name = BDB005804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.923 1.260 0.917 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.641 -0.050 0.568 0.00 0.00 -0.307 N ATOM 3 C LIG 1 -1.775 -0.569 -0.047 0.00 0.00 +0.097 A ATOM 4 C LIG 1 -2.642 0.523 -0.114 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -3.889 0.412 -0.725 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -4.185 -0.834 -1.238 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -3.369 -1.917 -1.173 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.157 -1.814 -0.567 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.102 1.624 0.483 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.475 -1.065 -1.909 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -5.751 -2.282 -2.394 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -5.161 -3.097 -2.354 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.971 -2.214 -2.941 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.569 -3.129 -3.483 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -7.444 -0.932 -2.787 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -6.420 -0.204 -2.097 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.388 -3.042 -0.496 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.251 -3.760 0.700 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.495 -4.928 0.722 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.296 -5.807 2.181 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.099 -5.355 -0.455 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.018 -4.700 -1.634 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.767 -3.570 -1.628 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 26 ATOM 24 C LIG 1 0.923 4.192 2.067 0.00 0.00 +0.137 C ATOM 25 C LIG 1 0.365 3.294 0.939 0.00 0.00 +0.140 C ATOM 26 N LIG 1 -0.035 2.027 1.593 0.00 0.00 -0.293 N ATOM 27 C LIG 1 -0.337 2.359 3.006 0.00 0.00 +0.109 C ATOM 28 C LIG 1 0.788 3.341 3.332 0.00 0.00 +0.058 C BRANCH 24 30 ATOM 29 C LIG 1 2.500 5.548 0.924 0.00 0.00 +0.194 C ATOM 30 O LIG 1 2.303 4.528 1.897 0.00 0.00 -0.378 OA ENDBRANCH 24 30 BRANCH 27 31 ATOM 31 C LIG 1 -1.720 2.981 3.268 0.00 0.00 +0.235 C ATOM 32 F LIG 1 -1.835 4.191 2.656 0.00 0.00 -0.247 F ENDBRANCH 27 31 ENDBRANCH 1 26 BRANCH 2 33 ATOM 33 C LIG 1 0.647 -0.729 0.762 0.00 0.00 +0.091 C ATOM 34 C LIG 1 0.917 -0.963 2.254 0.00 0.00 +0.031 C BRANCH 33 35 ATOM 35 C LIG 1 1.839 -0.069 -0.004 0.00 0.00 +0.012 C ATOM 36 C LIG 1 1.464 0.214 -1.480 0.00 0.00 +0.006 C ATOM 37 C LIG 1 2.690 0.272 -2.383 0.00 0.00 +0.003 C ATOM 38 C LIG 1 3.404 -1.089 -2.434 0.00 0.00 -0.014 C ATOM 39 C LIG 1 4.856 -0.904 -2.879 0.00 0.00 +0.007 C ATOM 40 C LIG 1 3.316 -1.845 -1.096 0.00 0.00 +0.003 C ATOM 41 C LIG 1 3.145 -0.896 0.087 0.00 0.00 +0.006 C ENDBRANCH 33 35 ENDBRANCH 2 33 TORSDOF 7