REMARK Name = BDB033301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.192 -0.345 -2.973 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -1.805 -0.343 -3.086 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -1.201 -0.702 -4.240 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -1.992 -1.096 -5.250 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -3.330 -1.167 -5.227 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -3.905 -0.789 -4.070 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.981 0.084 -2.020 0.00 0.00 -0.311 N ATOM 8 C LIG 1 0.437 -0.146 -1.961 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.339 0.130 -0.440 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.551 1.599 -0.026 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.918 1.756 0.637 0.00 0.00 +0.085 C ATOM 12 N LIG 1 1.967 0.989 1.885 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.316 -0.322 1.825 0.00 0.00 +0.085 C ATOM 14 C LIG 1 1.164 -0.852 0.401 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.154 -0.238 -0.631 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.291 0.991 2.530 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.418 0.114 1.915 0.00 0.00 +0.132 C ATOM 18 O LIG 1 4.793 0.644 0.636 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 5.953 0.015 0.092 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.206 0.372 0.912 0.00 0.00 +0.102 C ATOM 21 C LIG 1 6.822 0.848 2.320 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.636 0.055 2.861 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.116 -0.792 1.049 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 7.695 -1.639 1.434 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.097 -1.187 -0.264 0.00 0.00 +0.033 S ATOM 26 O LIG 1 9.740 -2.430 0.096 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 8.286 -1.078 -1.455 0.00 0.00 -0.158 OA BRANCH 25 28 ATOM 28 C LIG 1 10.353 0.116 -0.377 0.00 0.00 +0.148 C ATOM 29 C LIG 1 11.758 -0.361 -0.627 0.00 0.00 +0.029 C ATOM 30 C LIG 1 11.354 0.105 0.748 0.00 0.00 +0.029 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -3.828 0.023 -1.817 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -5.908 1.175 -1.549 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.551 1.193 -1.889 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -3.936 2.407 -2.214 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -4.693 3.580 -2.242 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -6.052 3.535 -1.939 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -6.770 4.665 -1.972 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -6.674 2.342 -1.596 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.675 -0.486 0.126 0.00 0.00 -0.290 N ATOM 40 C LIG 1 -6.574 -0.093 -1.219 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -7.016 -0.722 -2.176 0.00 0.00 -0.270 OA BRANCH 39 42 ATOM 42 C LIG 1 -6.016 0.274 1.223 0.00 0.00 +0.104 C ATOM 43 C LIG 1 -6.724 0.266 2.578 0.00 0.00 +0.182 C ATOM 44 O LIG 1 -6.112 -0.747 3.390 0.00 0.00 -0.378 OA ATOM 45 C LIG 1 -4.909 -1.188 2.753 0.00 0.00 +0.162 C ATOM 46 C LIG 1 -4.646 -0.276 1.574 0.00 0.00 +0.053 C ENDBRANCH 39 42 BRANCH 39 48 ATOM 47 C LIG 1 -6.546 -2.972 -0.209 0.00 0.00 +0.028 C ATOM 48 C LIG 1 -7.302 -1.798 0.420 0.00 0.00 +0.071 C ATOM 49 C LIG 1 -8.787 -1.822 0.047 0.00 0.00 +0.028 C ENDBRANCH 39 48 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 11