REMARK Name = BDB011050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.874 -0.392 -0.899 0.00 0.00 +0.154 A ATOM 2 N LIG 1 0.829 0.249 -0.242 0.00 0.00 -0.321 N ATOM 3 C LIG 1 0.907 1.595 -0.545 0.00 0.00 +0.114 A ATOM 4 C LIG 1 1.910 1.665 -1.501 0.00 0.00 +0.183 A ATOM 5 N LIG 1 2.284 2.783 -2.138 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.584 3.858 -1.764 0.00 0.00 +0.241 A ATOM 7 N LIG 1 0.612 3.905 -0.824 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.267 2.773 -0.171 0.00 0.00 +0.102 A ATOM 9 N LIG 1 2.500 0.456 -1.697 0.00 0.00 -0.209 NA ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -0.707 2.932 0.894 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -0.380 2.718 2.240 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -1.344 2.900 3.228 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 -0.964 2.617 4.877 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -2.613 3.305 2.848 0.00 0.00 +0.130 A ATOM 15 N LIG 1 -2.969 3.544 1.564 0.00 0.00 -0.261 NA ATOM 16 C LIG 1 -2.004 3.373 0.626 0.00 0.00 +0.120 A ENDBRANCH 8 10 BRANCH 1 18 ATOM 17 C LIG 1 2.885 -2.421 -1.983 0.00 0.00 +0.061 C ATOM 18 C LIG 1 2.270 -1.850 -0.697 0.00 0.00 +0.193 C ATOM 19 F LIG 1 1.135 -2.596 -0.502 0.00 0.00 -0.229 F BRANCH 18 20 ATOM 20 C LIG 1 3.253 -1.980 0.461 0.00 0.00 +0.031 A ATOM 21 C LIG 1 2.931 -2.733 1.595 0.00 0.00 +0.130 A ATOM 22 F LIG 1 1.744 -3.347 1.691 0.00 0.00 -0.205 F ATOM 23 C LIG 1 3.817 -2.858 2.664 0.00 0.00 +0.039 A ATOM 24 C LIG 1 5.055 -2.223 2.618 0.00 0.00 +0.003 A ATOM 25 C LIG 1 5.399 -1.461 1.504 0.00 0.00 +0.001 A ATOM 26 C LIG 1 4.507 -1.339 0.435 0.00 0.00 +0.010 A ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 6 27 ATOM 27 C LIG 1 1.936 5.147 -2.461 0.00 0.00 +0.375 C ATOM 28 O LIG 1 2.794 5.312 -3.311 0.00 0.00 -0.242 OA BRANCH 27 29 ATOM 29 O LIG 1 1.181 6.195 -2.057 0.00 0.00 -0.475 OA ATOM 30 H LIG 1 1.518 6.947 -2.585 0.00 0.00 +0.296 HD ENDBRANCH 27 29 ENDBRANCH 6 27 BRANCH 2 31 ATOM 31 C LIG 1 -0.172 -0.417 0.577 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 -1.313 -1.065 -0.236 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -2.293 -0.023 -0.794 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -3.449 -0.678 -1.549 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -4.193 -1.693 -0.673 0.00 0.00 -0.014 C ATOM 36 C LIG 1 -5.312 -2.370 -1.462 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -3.222 -2.734 -0.106 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.064 -2.078 0.643 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 7