REMARK Name = BDB040298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.150 -1.555 0.569 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.499 -0.324 0.444 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.901 0.770 0.092 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.899 -0.538 0.838 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.935 0.378 0.871 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.198 -0.075 1.274 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.369 -1.433 1.638 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.301 -2.351 1.605 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.062 -1.871 1.192 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.240 -2.590 1.043 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.748 -1.063 -0.509 0.00 0.00 -0.039 A ATOM 12 C LIG 1 3.385 -0.833 -0.196 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.517 -1.828 0.280 0.00 0.00 +0.037 A ATOM 14 C LIG 1 3.043 -3.111 0.463 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.383 -3.378 0.186 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.217 -2.368 -0.291 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.696 0.128 -1.069 0.00 0.00 +0.013 C ATOM 18 C LIG 1 5.060 1.002 -2.216 0.00 0.00 +0.087 C ATOM 19 C LIG 1 5.783 0.110 -3.243 0.00 0.00 +0.251 C ATOM 20 F LIG 1 5.063 -0.924 -3.733 0.00 0.00 -0.206 F ATOM 21 F LIG 1 6.302 0.761 -4.308 0.00 0.00 -0.206 F ATOM 22 C LIG 1 6.790 -0.243 -2.133 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 6.218 0.993 0.101 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 9.002 2.324 0.531 0.00 0.00 +0.151 C ATOM 25 N LIG 1 8.611 1.012 0.969 0.00 0.00 -0.320 N ATOM 26 C LIG 1 7.395 0.396 0.803 0.00 0.00 +0.134 A ATOM 27 N LIG 1 7.460 -0.796 1.362 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 8.721 -0.968 1.878 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 9.400 0.127 1.637 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -2.487 -3.795 1.985 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -1.600 -4.192 2.941 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.722 -4.085 2.475 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -2.290 -4.634 0.930 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -4.375 0.879 1.323 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 -5.471 0.478 0.430 0.00 0.00 -0.295 NA ATOM 36 C LIG 1 -6.686 1.268 0.722 0.00 0.00 +0.103 C ATOM 37 C LIG 1 -7.867 0.956 -0.246 0.00 0.00 +0.071 C ATOM 38 N LIG 1 -7.482 1.131 -1.660 0.00 0.00 -0.311 NA ATOM 39 H LIG 1 -7.233 2.108 -1.798 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -6.289 0.313 -1.935 0.00 0.00 +0.096 C ATOM 41 C LIG 1 -5.107 0.631 -0.993 0.00 0.00 +0.100 C BRANCH 37 42 ATOM 42 C LIG 1 -9.074 1.790 0.123 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -10.127 2.199 -0.881 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -9.230 3.242 -0.270 0.00 0.00 +0.005 C ENDBRANCH 37 42 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8