REMARK Name = BDB010525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.725 0.903 0.593 0.00 0.00 +0.210 A ATOM 2 N LIG 1 0.360 0.882 0.828 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.194 1.908 0.088 0.00 0.00 +0.115 A ATOM 4 C LIG 1 0.835 2.296 -0.755 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.712 3.212 -1.727 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -0.517 3.727 -1.797 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.586 3.436 -1.018 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.438 2.516 -0.035 0.00 0.00 +0.101 A ATOM 9 N LIG 1 1.992 1.639 -0.465 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.978 -1.149 2.136 0.00 0.00 +0.054 C ATOM 11 C LIG 1 4.819 -0.170 2.072 0.00 0.00 +0.200 C ATOM 12 C LIG 1 4.000 -0.109 0.785 0.00 0.00 +0.158 C ATOM 13 N LIG 1 2.695 0.222 1.294 0.00 0.00 -0.196 N ATOM 14 C LIG 1 2.650 0.033 2.661 0.00 0.00 +0.410 C ATOM 15 O LIG 1 1.725 0.261 3.425 0.00 0.00 -0.226 OA ATOM 16 O LIG 1 3.856 -0.457 3.099 0.00 0.00 -0.445 OA BRANCH 12 17 ATOM 17 C LIG 1 3.921 -1.372 -0.061 0.00 0.00 -0.023 A ATOM 18 C LIG 1 3.481 -2.600 0.461 0.00 0.00 +0.005 A ATOM 19 C LIG 1 3.392 -3.731 -0.353 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.731 -3.650 -1.701 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.156 -2.438 -2.238 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.248 -1.306 -1.425 0.00 0.00 +0.005 A ENDBRANCH 12 17 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 C LIG 1 -0.764 4.747 -2.841 0.00 0.00 +0.220 A ATOM 24 N LIG 1 -1.977 5.320 -2.920 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -2.773 5.143 -2.330 0.00 0.00 +0.174 HD ATOM 26 C LIG 1 -1.931 6.193 -3.934 0.00 0.00 +0.440 A ATOM 27 O LIG 1 -2.849 6.904 -4.309 0.00 0.00 -0.221 OA ATOM 28 O LIG 1 -0.674 6.152 -4.484 0.00 0.00 -0.295 OA ATOM 29 N LIG 1 0.067 5.184 -3.731 0.00 0.00 -0.051 NA ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 C LIG 1 -2.599 2.271 0.814 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -2.541 2.455 2.204 0.00 0.00 +0.030 A ATOM 32 C LIG 1 -3.663 2.216 2.998 0.00 0.00 +0.042 A ATOM 33 CL LIG 1 -3.562 2.433 4.702 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -4.863 1.803 2.426 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -4.945 1.634 1.046 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.823 1.873 0.247 0.00 0.00 +0.010 A ENDBRANCH 8 30 BRANCH 2 37 ATOM 37 C LIG 1 -0.378 -0.201 1.465 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -1.246 -1.036 0.499 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -2.218 -1.924 1.301 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -2.548 -3.255 0.622 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.586 -3.173 -0.906 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -3.790 -2.361 -1.394 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -1.265 -2.626 -1.477 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -0.397 -1.884 -0.456 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 6