REMARK Name = BDB054290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.986 -4.014 2.714 0.00 0.00 +0.054 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.515 -1.008 0.850 0.00 0.00 +0.035 A ATOM 3 C LIG 1 0.581 -1.726 0.095 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -0.208 -2.716 0.688 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -0.083 -2.999 2.053 0.00 0.00 -0.046 A ATOM 6 C LIG 1 0.873 -2.301 2.798 0.00 0.00 +0.005 A ATOM 7 C LIG 1 1.665 -1.313 2.201 0.00 0.00 +0.023 A BRANCH 2 11 ATOM 8 N LIG 1 3.733 1.738 -0.183 0.00 0.00 -0.269 N ATOM 9 H LIG 1 4.017 2.597 0.273 0.00 0.00 +0.156 HD ATOM 10 C LIG 1 3.138 0.886 0.713 0.00 0.00 +0.308 C ATOM 11 N LIG 1 2.257 -0.017 0.180 0.00 0.00 -0.269 N ATOM 12 H LIG 1 2.024 0.143 -0.789 0.00 0.00 +0.156 HD ATOM 13 O LIG 1 3.369 1.055 1.908 0.00 0.00 -0.252 OA BRANCH 8 16 ATOM 14 C LIG 1 4.420 -0.809 -1.745 0.00 0.00 +0.045 C ATOM 15 C LIG 1 4.070 0.529 -2.340 0.00 0.00 -0.029 A ATOM 16 C LIG 1 3.822 1.692 -1.587 0.00 0.00 +0.038 A ATOM 17 C LIG 1 3.708 2.927 -2.244 0.00 0.00 +0.023 A ATOM 18 C LIG 1 3.733 3.003 -3.636 0.00 0.00 +0.002 A ATOM 19 C LIG 1 3.896 1.846 -4.388 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.069 0.621 -3.745 0.00 0.00 +0.005 A ENDBRANCH 8 16 ENDBRANCH 2 11 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 C LIG 1 -1.964 -3.428 3.750 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 N LIG 1 -2.913 -2.486 3.150 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -3.246 -2.776 2.235 0.00 0.00 +0.147 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.507 -1.147 3.152 0.00 0.00 +0.134 A ATOM 25 C LIG 1 -2.703 -0.294 2.055 0.00 0.00 +0.098 A ATOM 26 C LIG 1 -2.246 1.006 2.191 0.00 0.00 +0.234 A ATOM 27 O LIG 1 -2.487 1.711 1.054 0.00 0.00 -0.435 OA ATOM 28 C LIG 1 -3.091 0.869 0.161 0.00 0.00 +0.157 A ATOM 29 N LIG 1 -1.648 1.551 3.257 0.00 0.00 -0.200 NA ATOM 30 C LIG 1 -1.509 0.657 4.241 0.00 0.00 +0.227 A ATOM 31 C LIG 1 -3.251 -0.374 0.746 0.00 0.00 +0.099 A ATOM 32 CL LIG 1 -3.969 -1.770 0.082 0.00 0.00 -0.079 Cl ATOM 33 N LIG 1 -1.903 -0.630 4.250 0.00 0.00 -0.220 NA BRANCH 28 34 ATOM 34 C LIG 1 -3.394 1.465 -1.138 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -3.401 0.698 -2.311 0.00 0.00 +0.011 A ATOM 36 C LIG 1 -3.694 1.282 -3.548 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -3.982 2.642 -3.629 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.973 3.420 -2.475 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -3.679 2.836 -1.240 0.00 0.00 +0.011 A ENDBRANCH 28 34 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7