REMARK Name = BDB043009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.379 -2.180 0.832 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -1.979 -2.090 0.922 0.00 0.00 +0.189 A ATOM 3 N LIG 1 -1.367 -1.953 2.121 0.00 0.00 -0.196 NA ATOM 4 C LIG 1 -2.192 -1.912 3.175 0.00 0.00 +0.245 A ATOM 5 CL LIG 1 -1.460 -1.729 4.706 0.00 0.00 -0.039 Cl ATOM 6 N LIG 1 -3.532 -2.037 3.154 0.00 0.00 -0.113 NA ATOM 7 N LIG 1 -4.139 -2.186 1.952 0.00 0.00 -0.105 NA ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -1.165 -2.178 -0.232 0.00 0.00 -0.310 N ATOM 9 C LIG 1 -0.198 -1.054 -0.298 0.00 0.00 +0.116 C ATOM 10 C LIG 1 1.179 -1.700 -0.255 0.00 0.00 +0.013 C ATOM 11 C LIG 1 2.384 -0.873 -0.754 0.00 0.00 +0.094 C ATOM 12 N LIG 1 3.186 -1.470 0.352 0.00 0.00 -0.298 NA ATOM 13 C LIG 1 1.908 -1.639 1.111 0.00 0.00 +0.094 C ATOM 14 C LIG 1 0.955 -3.092 -0.831 0.00 0.00 +0.030 C ATOM 15 C LIG 1 -0.410 -3.450 -0.248 0.00 0.00 +0.107 C BRANCH 12 16 ATOM 16 C LIG 1 4.081 -0.491 1.014 0.00 0.00 +0.059 C BRANCH 16 17 ATOM 17 C LIG 1 4.502 -1.030 2.431 0.00 0.00 -0.000 C ATOM 18 C LIG 1 5.322 -2.324 2.385 0.00 0.00 +0.009 C ATOM 19 C LIG 1 5.242 0.029 3.260 0.00 0.00 +0.009 C ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 5.340 -0.223 0.138 0.00 0.00 +0.020 C BRANCH 20 21 ATOM 21 C LIG 1 5.178 0.668 -1.104 0.00 0.00 +0.017 C BRANCH 21 22 ATOM 22 C LIG 1 4.735 2.100 -0.775 0.00 0.00 +0.084 C BRANCH 22 23 ATOM 23 N LIG 1 4.532 2.928 -1.977 0.00 0.00 -0.308 NA ATOM 24 C LIG 1 3.861 4.180 -1.615 0.00 0.00 +0.104 C ATOM 25 C LIG 1 5.793 3.229 -2.660 0.00 0.00 +0.104 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 12 16 ENDBRANCH 2 8 BRANCH 1 26 ATOM 26 O LIG 1 -4.094 -2.361 -0.327 0.00 0.00 -0.434 OA BRANCH 26 28 ATOM 27 C LIG 1 -3.709 -0.202 -1.452 0.00 0.00 +0.082 A ATOM 28 C LIG 1 -3.773 -1.603 -1.427 0.00 0.00 +0.143 A ATOM 29 C LIG 1 -3.585 -2.319 -2.617 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -3.278 -1.647 -3.801 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -3.172 -0.261 -3.796 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -2.872 0.380 -4.933 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -3.383 0.471 -2.635 0.00 0.00 +0.055 A BRANCH 27 35 ATOM 34 N LIG 1 -5.231 0.918 0.146 0.00 0.00 -0.295 N ATOM 35 C LIG 1 -3.926 0.632 -0.258 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -2.912 1.060 0.288 0.00 0.00 -0.270 OA BRANCH 34 37 ATOM 37 C LIG 1 -5.460 1.837 1.280 0.00 0.00 +0.070 C ATOM 38 C LIG 1 -4.902 3.240 1.026 0.00 0.00 +0.028 C ATOM 39 C LIG 1 -4.955 1.264 2.604 0.00 0.00 +0.028 C ENDBRANCH 34 37 BRANCH 34 41 ATOM 40 C LIG 1 -6.955 1.479 -1.547 0.00 0.00 +0.024 C ATOM 41 C LIG 1 -6.427 0.445 -0.564 0.00 0.00 +0.105 C ENDBRANCH 34 41 ENDBRANCH 27 35 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 12