REMARK Name = BDB009992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.867 -1.229 1.960 0.00 0.00 +0.169 A ATOM 2 N LIG 1 1.142 -1.242 0.778 0.00 0.00 -0.314 N ATOM 3 C LIG 1 0.039 -2.052 0.973 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.220 -2.569 2.243 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.595 -3.463 2.818 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.612 -3.819 2.022 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.878 -3.351 0.781 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.069 -2.430 0.222 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.327 -2.050 2.842 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 4.557 1.175 1.944 0.00 0.00 +0.052 A ATOM 11 N LIG 1 3.477 0.498 1.399 0.00 0.00 -0.241 NA ATOM 12 C LIG 1 3.026 -0.414 2.235 0.00 0.00 +0.144 A ATOM 13 S LIG 1 3.897 -0.531 3.713 0.00 0.00 -0.072 S ATOM 14 C LIG 1 4.918 0.747 3.208 0.00 0.00 +0.071 A BRANCH 10 16 ATOM 15 C LIG 1 4.212 3.110 0.364 0.00 0.00 +0.014 C ATOM 16 C LIG 1 5.222 2.267 1.149 0.00 0.00 +0.032 C ATOM 17 C LIG 1 6.276 1.687 0.202 0.00 0.00 +0.014 C ENDBRANCH 10 16 ENDBRANCH 1 12 BRANCH 6 18 ATOM 18 C LIG 1 -2.586 -4.840 2.551 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -3.601 -5.234 2.002 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -2.241 -5.338 3.761 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -2.949 -5.981 3.967 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -1.355 -1.902 -1.032 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.090 -0.926 -1.092 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.697 -2.138 -1.584 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -2.598 -1.957 -3.101 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -3.721 -1.193 -0.940 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -5.158 -1.064 -1.522 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -5.148 0.395 -1.015 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -3.609 0.348 -1.130 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 1.539 -0.646 -0.493 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 0.831 0.655 -0.813 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.481 0.926 -2.147 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -0.168 2.114 -2.492 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -0.462 3.074 -1.517 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -0.098 2.816 -0.189 0.00 0.00 +0.013 A ATOM 36 C LIG 1 0.549 1.626 0.156 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -1.187 4.343 -1.890 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -1.006 5.353 -0.993 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -0.796 4.841 -3.095 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.532 4.157 -1.980 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 10