REMARK Name = BDB040968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.047 -0.913 1.657 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.494 0.259 1.027 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.660 1.204 0.460 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.464 2.364 0.350 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -2.732 2.112 0.696 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -1.074 3.746 -0.030 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.798 0.942 0.305 0.00 0.00 +0.083 C ATOM 8 C LIG 1 1.064 -0.585 0.316 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.782 0.767 0.901 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.314 -1.251 1.487 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.875 -2.119 2.162 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 1.327 1.662 -0.924 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.703 1.598 -2.185 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.254 2.250 -3.291 0.00 0.00 +0.038 A ATOM 15 C LIG 1 2.433 2.967 -3.148 0.00 0.00 +0.123 A ATOM 16 F LIG 1 2.959 3.594 -4.207 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.075 3.043 -1.920 0.00 0.00 +0.038 A ATOM 18 C LIG 1 2.527 2.390 -0.813 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.031 0.093 0.810 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.098 -1.263 0.461 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.339 -1.895 0.345 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.514 -1.177 0.559 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.455 0.178 0.878 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -5.219 0.817 0.994 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 0.648 -1.313 -0.895 0.00 0.00 -0.299 N ATOM 26 H LIG 1 -0.339 -1.306 -1.118 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.410 -1.664 -1.983 0.00 0.00 +0.251 C ATOM 28 O LIG 1 0.805 -1.904 -3.029 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 2.849 -1.739 -1.842 0.00 0.00 +0.074 A ATOM 30 S LIG 1 3.842 -1.044 -3.047 0.00 0.00 -0.092 S ATOM 31 C LIG 1 5.269 -1.508 -2.229 0.00 0.00 +0.049 A ATOM 32 C LIG 1 5.016 -2.211 -1.067 0.00 0.00 -0.043 A ATOM 33 C LIG 1 6.061 -2.767 -0.162 0.00 0.00 +0.044 C ATOM 34 C LIG 1 3.604 -2.353 -0.860 0.00 0.00 +0.024 A ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 36 ATOM 35 C LIG 1 -1.417 -0.848 4.109 0.00 0.00 +0.025 C ATOM 36 C LIG 1 -1.742 -1.537 2.790 0.00 0.00 +0.112 C ENDBRANCH 1 36 TORSDOF 5