REMARK Name = BDB005874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.566 0.290 -0.479 0.00 0.00 +0.116 A ATOM 2 N LIG 1 0.312 -0.013 0.033 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -0.070 -1.247 -0.471 0.00 0.00 +0.095 A ATOM 4 C LIG 1 0.924 -1.538 -1.407 0.00 0.00 +0.094 A ATOM 5 C LIG 1 0.851 -2.680 -2.200 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.251 -3.479 -1.981 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.219 -3.237 -1.059 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.139 -2.130 -0.272 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.905 -0.590 -1.397 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.436 -4.709 -2.768 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -1.499 -5.486 -2.522 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -2.214 -5.329 -1.833 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.424 -6.524 -3.366 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.217 -7.448 -3.440 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -0.298 -6.373 -4.139 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.328 -5.156 -3.709 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.175 -2.009 0.737 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -3.510 -1.764 0.390 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -4.476 -1.656 1.387 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -6.111 -1.329 0.983 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -4.084 -1.808 2.707 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -2.809 -2.064 3.087 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.895 -2.178 2.094 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 2.411 1.474 -0.058 0.00 0.00 +0.078 C ATOM 25 C LIG 1 3.311 1.942 -1.205 0.00 0.00 +0.018 C BRANCH 24 26 ATOM 26 C LIG 1 3.226 1.153 1.210 0.00 0.00 +0.171 C BRANCH 26 27 ATOM 27 O LIG 1 4.291 0.248 0.929 0.00 0.00 -0.376 OA BRANCH 27 29 ATOM 28 C LIG 1 4.319 -1.299 2.796 0.00 0.00 +0.037 C ATOM 29 C LIG 1 5.031 -0.154 2.084 0.00 0.00 +0.112 C ATOM 30 C LIG 1 6.404 -0.604 1.601 0.00 0.00 +0.037 C ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 31 ATOM 31 C LIG 1 -0.455 0.868 0.900 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 -1.153 2.026 0.158 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -1.640 3.078 1.174 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -2.909 3.819 0.748 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -3.011 4.042 -0.763 0.00 0.00 -0.014 C ATOM 36 C LIG 1 -1.980 5.064 -1.250 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -2.904 2.717 -1.540 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.310 1.559 -0.731 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 8