REMARK Name = BDB009546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.331 0.749 -0.003 0.00 0.00 -0.280 N ATOM 2 C LIG 1 -0.680 -0.280 0.336 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.850 -0.311 -0.688 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.375 1.111 -0.928 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.261 2.031 -1.433 0.00 0.00 +0.086 C ATOM 6 C LIG 1 0.005 1.957 -0.593 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.753 2.934 -0.559 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.137 -0.147 1.794 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.349 1.095 2.415 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.775 1.168 3.745 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.993 0.000 4.470 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -2.522 0.093 6.104 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.784 -1.241 3.879 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.356 -1.314 2.551 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.927 -1.344 -0.384 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -2.730 -2.673 -0.800 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -3.682 -3.654 -0.521 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -3.416 -5.274 -1.037 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.842 -3.334 0.177 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.049 -2.023 0.601 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.100 -1.035 0.324 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.780 0.466 0.204 0.00 0.00 +0.185 C BRANCH 22 23 ATOM 23 C LIG 1 2.253 -0.304 -1.041 0.00 0.00 +0.328 C ATOM 24 O LIG 1 1.588 -1.154 -1.625 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 3.510 0.084 -1.395 0.00 0.00 -0.464 OA BRANCH 25 26 ATOM 26 C LIG 1 3.988 -0.502 -2.610 0.00 0.00 +0.229 C ATOM 27 C LIG 1 5.363 0.068 -2.899 0.00 0.00 +0.048 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 28 ATOM 28 C LIG 1 2.116 -0.299 1.494 0.00 0.00 +0.034 C BRANCH 28 30 ATOM 29 C LIG 1 4.319 0.890 2.027 0.00 0.00 +0.004 C ATOM 30 C LIG 1 3.614 -0.437 1.799 0.00 0.00 -0.001 C ENDBRANCH 28 30 ENDBRANCH 22 28 ENDBRANCH 1 22 BRANCH 5 31 ATOM 31 C LIG 1 -0.910 1.743 -2.901 0.00 0.00 +0.133 C BRANCH 31 32 ATOM 32 C LIG 1 0.161 2.645 -3.468 0.00 0.00 +0.305 C ATOM 33 O LIG 1 1.270 2.248 -3.793 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -0.234 3.924 -3.638 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -1.136 4.120 -3.329 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 11