REMARK Name = BDB005735 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.953 1.423 0.033 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.384 0.220 0.409 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.372 -0.750 0.366 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.473 -0.067 -0.153 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -3.672 -0.731 -0.404 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.675 -2.076 -0.101 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.624 -2.761 0.421 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.458 -2.112 0.680 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.194 1.258 -0.347 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.888 -2.878 -0.332 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -4.882 -4.180 -0.017 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -4.118 -4.702 0.380 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.094 -4.659 -0.323 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.472 -5.810 -0.174 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.849 -3.631 -0.836 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -6.010 -2.468 -0.823 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.422 -2.914 1.305 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.091 -2.769 2.659 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.907 -3.563 3.217 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.341 -3.384 4.867 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.545 -4.490 2.408 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.248 -4.673 1.100 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.264 -3.895 0.588 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 26 ATOM 24 C LIG 1 -0.375 4.788 1.052 0.00 0.00 +0.137 C ATOM 25 C LIG 1 -0.317 3.288 1.375 0.00 0.00 +0.140 C ATOM 26 N LIG 1 -0.242 2.581 0.067 0.00 0.00 -0.293 N ATOM 27 C LIG 1 -0.474 3.604 -0.997 0.00 0.00 +0.109 C ATOM 28 C LIG 1 -1.115 4.789 -0.277 0.00 0.00 +0.058 C BRANCH 24 30 ATOM 29 C LIG 1 -1.044 6.905 1.892 0.00 0.00 +0.194 C ATOM 30 O LIG 1 -1.065 5.496 2.076 0.00 0.00 -0.378 OA ENDBRANCH 24 30 BRANCH 27 31 ATOM 31 C LIG 1 -1.251 3.196 -2.245 0.00 0.00 +0.235 C ATOM 32 F LIG 1 -1.115 4.185 -3.178 0.00 0.00 -0.247 F ENDBRANCH 27 31 ENDBRANCH 1 26 BRANCH 2 33 ATOM 33 C LIG 1 1.027 0.050 0.707 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 1.966 0.177 -0.513 0.00 0.00 +0.009 C ATOM 35 C LIG 1 1.587 -0.810 -1.635 0.00 0.00 +0.005 C ATOM 36 C LIG 1 2.785 -1.154 -2.510 0.00 0.00 +0.003 C ATOM 37 C LIG 1 3.872 -1.885 -1.703 0.00 0.00 -0.014 C ATOM 38 C LIG 1 5.226 -1.747 -2.399 0.00 0.00 +0.007 C ATOM 39 C LIG 1 3.940 -1.409 -0.240 0.00 0.00 +0.003 C ATOM 40 C LIG 1 3.438 0.022 -0.077 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7