REMARK Name = BDB023343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.546 -0.018 1.926 0.00 0.00 +0.298 C ATOM 2 N LIG 1 -2.416 -1.114 1.762 0.00 0.00 -0.179 N ATOM 3 H LIG 1 -1.983 -2.030 1.726 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 -1.841 0.998 2.535 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 4.095 0.391 0.051 0.00 0.00 -0.014 A ATOM 6 C LIG 1 3.062 0.949 0.826 0.00 0.00 +0.055 A ATOM 7 C LIG 1 1.840 0.279 0.848 0.00 0.00 +0.136 A ATOM 8 C LIG 1 1.582 -0.896 0.159 0.00 0.00 +0.021 A ATOM 9 C LIG 1 0.233 -1.227 0.454 0.00 0.00 +0.063 A ATOM 10 C LIG 1 -0.255 -0.242 1.301 0.00 0.00 +0.192 A ATOM 11 C LIG 1 2.608 -1.457 -0.617 0.00 0.00 +0.012 A ATOM 12 O LIG 1 0.738 0.675 1.535 0.00 0.00 -0.450 OA ATOM 13 C LIG 1 3.851 -0.803 -0.657 0.00 0.00 +0.009 A BRANCH 5 17 ATOM 14 C LIG 1 7.940 2.305 -0.143 0.00 0.00 +0.052 A ATOM 15 C LIG 1 7.248 1.997 -1.317 0.00 0.00 +0.019 A ATOM 16 C LIG 1 5.997 1.373 -1.252 0.00 0.00 +0.010 A ATOM 17 C LIG 1 5.413 1.047 -0.016 0.00 0.00 -0.018 A ATOM 18 C LIG 1 6.122 1.366 1.154 0.00 0.00 +0.010 A ATOM 19 C LIG 1 7.374 1.988 1.094 0.00 0.00 +0.019 A BRANCH 14 21 ATOM 20 N LIG 1 10.262 3.456 -0.263 0.00 0.00 -0.191 NA ATOM 21 C LIG 1 9.223 2.942 -0.208 0.00 0.00 +0.099 C ENDBRANCH 14 21 ENDBRANCH 5 17 ENDBRANCH 1 10 BRANCH 2 22 ATOM 22 S LIG 1 -3.933 -1.204 2.434 0.00 0.00 +0.075 S ATOM 23 O LIG 1 -4.437 0.068 2.886 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 -3.847 -2.344 3.328 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.972 -1.708 1.067 0.00 0.00 +0.116 A ATOM 26 C LIG 1 -4.903 -1.116 -0.210 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -5.771 -1.617 -1.205 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -6.663 -2.660 -0.947 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -6.714 -3.232 0.317 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -5.873 -2.760 1.322 0.00 0.00 +0.029 A BRANCH 26 31 ATOM 31 C LIG 1 -3.996 -0.021 -0.588 0.00 0.00 -0.016 A ATOM 32 C LIG 1 -4.154 1.271 -0.068 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -3.279 2.299 -0.428 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -2.244 2.054 -1.327 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.085 0.784 -1.873 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -2.957 -0.245 -1.508 0.00 0.00 +0.008 A ENDBRANCH 26 31 ENDBRANCH 22 25 ENDBRANCH 2 22 TORSDOF 6