REMARK Name = BDB022854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.098 1.838 -2.644 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -1.767 1.976 -1.918 0.00 0.00 +0.078 C ATOM 3 N LIG 1 -1.670 1.627 -0.480 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -2.219 0.564 0.235 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -1.730 0.214 1.316 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 -0.462 2.225 0.119 0.00 0.00 +0.163 C ATOM 7 C LIG 1 0.790 1.853 -0.656 0.00 0.00 +0.067 A ATOM 8 C LIG 1 0.697 1.449 -1.981 0.00 0.00 -0.005 A ATOM 9 C LIG 1 1.895 1.155 -2.588 0.00 0.00 +0.120 A ATOM 10 N LIG 1 3.088 1.265 -1.977 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 3.085 1.688 -0.707 0.00 0.00 +0.216 A ATOM 12 N LIG 1 1.976 1.990 -0.022 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 -0.619 1.297 -2.692 0.00 0.00 +0.060 C ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -3.416 -0.217 -0.306 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -4.328 -0.702 0.857 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -5.102 -1.969 0.435 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -4.240 -3.102 0.058 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -4.171 -4.105 1.120 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -2.889 -2.700 -0.353 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -2.908 -1.397 -1.153 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -5.239 0.426 1.333 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.388 0.812 0.626 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.184 1.865 1.082 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.841 2.550 2.245 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.697 2.187 2.951 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.900 1.135 2.497 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 4 14 BRANCH 11 27 ATOM 27 N LIG 1 4.270 1.834 -0.006 0.00 0.00 -0.310 N ATOM 28 H LIG 1 4.011 1.898 0.973 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 5.341 0.893 -0.325 0.00 0.00 +0.078 C ATOM 30 C LIG 1 4.998 -0.528 0.158 0.00 0.00 +0.057 C ATOM 31 C LIG 1 6.239 -1.275 0.650 0.00 0.00 +0.071 C ATOM 32 C LIG 1 6.021 -2.815 0.747 0.00 0.00 +0.035 C ATOM 33 C LIG 1 6.835 -2.797 2.051 0.00 0.00 +0.006 C ATOM 34 C LIG 1 6.456 -1.313 2.199 0.00 0.00 +0.035 C ATOM 35 O LIG 1 7.394 -0.884 -0.131 0.00 0.00 -0.373 OA ATOM 36 C LIG 1 7.792 0.483 -0.047 0.00 0.00 +0.162 C ATOM 37 C LIG 1 6.634 1.405 0.312 0.00 0.00 +0.050 C ENDBRANCH 27 29 ENDBRANCH 11 27 TORSDOF 4