REMARK Name = BDB054296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.904 0.400 0.825 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -1.149 1.484 0.359 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.225 1.356 0.139 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.871 0.139 0.380 0.00 0.00 -0.046 A ATOM 5 C LIG 1 0.115 -0.947 0.833 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -1.261 -0.817 1.053 0.00 0.00 +0.023 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -5.482 0.253 1.466 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -5.584 0.912 0.714 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 -4.196 -0.250 1.616 0.00 0.00 +0.308 C ATOM 10 N LIG 1 -3.286 0.607 1.009 0.00 0.00 -0.269 N ATOM 11 H LIG 1 -3.619 1.542 0.834 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 -3.906 -1.291 2.188 0.00 0.00 -0.252 OA BRANCH 7 14 ATOM 13 C LIG 1 -7.927 0.236 1.573 0.00 0.00 -0.026 A ATOM 14 C LIG 1 -6.678 -0.235 2.044 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -6.655 -1.148 3.107 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -7.836 -1.605 3.697 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -9.062 -1.146 3.240 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -9.106 -0.231 2.191 0.00 0.00 +0.005 A BRANCH 13 19 ATOM 19 C LIG 1 -8.091 1.225 0.433 0.00 0.00 +0.040 C BRANCH 19 21 ATOM 20 C LIG 1 -7.024 -0.133 -1.472 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -8.254 0.632 -0.985 0.00 0.00 -0.013 C ATOM 22 C LIG 1 -9.506 -0.235 -1.131 0.00 0.00 +0.007 C ENDBRANCH 19 21 ENDBRANCH 13 19 ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 4 23 ATOM 23 C LIG 1 2.350 -0.005 0.125 0.00 0.00 +0.054 C BRANCH 23 24 ATOM 24 C LIG 1 2.647 -0.323 -1.345 0.00 0.00 +0.107 C BRANCH 24 25 ATOM 25 N LIG 1 4.073 -0.529 -1.576 0.00 0.00 -0.328 N ATOM 26 H LIG 1 4.475 -1.353 -1.142 0.00 0.00 +0.147 HD BRANCH 25 27 ATOM 27 C LIG 1 4.910 0.579 -1.584 0.00 0.00 +0.134 A ATOM 28 C LIG 1 6.295 0.476 -1.390 0.00 0.00 +0.098 A ATOM 29 C LIG 1 7.018 1.657 -1.438 0.00 0.00 +0.234 A ATOM 30 O LIG 1 8.338 1.411 -1.228 0.00 0.00 -0.435 OA ATOM 31 C LIG 1 8.487 0.063 -1.048 0.00 0.00 +0.157 A ATOM 32 N LIG 1 6.544 2.891 -1.649 0.00 0.00 -0.200 NA ATOM 33 C LIG 1 5.221 2.878 -1.825 0.00 0.00 +0.227 A ATOM 34 C LIG 1 7.248 -0.547 -1.132 0.00 0.00 +0.099 A ATOM 35 CL LIG 1 6.868 -2.196 -0.930 0.00 0.00 -0.079 Cl ATOM 36 N LIG 1 4.396 1.815 -1.800 0.00 0.00 -0.220 NA BRANCH 31 37 ATOM 37 C LIG 1 9.861 -0.380 -0.819 0.00 0.00 +0.019 A ATOM 38 C LIG 1 10.782 0.464 -0.178 0.00 0.00 +0.011 A ATOM 39 C LIG 1 12.097 0.051 0.051 0.00 0.00 +0.001 A ATOM 40 C LIG 1 12.512 -1.212 -0.361 0.00 0.00 +0.000 A ATOM 41 C LIG 1 11.615 -2.059 -1.006 0.00 0.00 +0.001 A ATOM 42 C LIG 1 10.299 -1.645 -1.235 0.00 0.00 +0.011 A ENDBRANCH 31 37 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 9