REMARK Name = BDB031845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.245 -0.652 0.190 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -0.032 -1.297 0.255 0.00 0.00 +0.041 A ATOM 3 C LIG 1 -0.629 -0.808 1.408 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -1.907 -1.188 1.831 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -2.643 -2.087 1.035 0.00 0.00 -0.041 A ATOM 6 C LIG 1 -2.033 -2.607 -0.120 0.00 0.00 +0.005 A ATOM 7 N LIG 1 0.286 0.054 1.940 0.00 0.00 -0.275 N ATOM 8 H LIG 1 0.198 0.604 2.787 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 -0.744 -2.227 -0.525 0.00 0.00 +0.014 A ATOM 10 N LIG 1 1.416 0.168 1.230 0.00 0.00 -0.158 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -4.047 -2.488 1.429 0.00 0.00 +0.040 C ATOM 12 C LIG 1 -5.182 -1.484 1.499 0.00 0.00 +0.081 C ATOM 13 C LIG 1 -5.066 -0.011 1.220 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -5.916 0.660 2.114 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -6.057 2.030 2.142 0.00 0.00 +0.027 A ATOM 16 C LIG 1 -5.297 2.763 1.229 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -4.427 2.125 0.323 0.00 0.00 +0.120 A ATOM 18 N LIG 1 -6.565 -0.270 2.928 0.00 0.00 -0.284 N ATOM 19 H LIG 1 -7.237 -0.052 3.648 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -4.328 0.729 0.305 0.00 0.00 +0.052 A ATOM 21 C LIG 1 -6.191 -1.567 2.622 0.00 0.00 +0.228 C ATOM 22 O LIG 1 -6.581 -2.596 3.145 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 -5.160 -2.504 0.398 0.00 0.00 +0.031 C BRANCH 17 24 ATOM 24 O LIG 1 -3.738 2.979 -0.497 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 -2.655 2.419 -1.233 0.00 0.00 +0.277 C ENDBRANCH 17 24 ENDBRANCH 5 11 BRANCH 1 26 ATOM 26 N LIG 1 2.113 -0.895 -0.820 0.00 0.00 -0.295 N ATOM 27 H LIG 1 1.873 -1.611 -1.501 0.00 0.00 +0.154 HD BRANCH 26 30 ATOM 28 C LIG 1 5.245 1.172 -0.795 0.00 0.00 +0.039 A ATOM 29 C LIG 1 3.974 0.702 -0.443 0.00 0.00 +0.040 A ATOM 30 C LIG 1 3.384 -0.356 -1.143 0.00 0.00 +0.075 A ATOM 31 C LIG 1 4.091 -0.933 -2.229 0.00 0.00 +0.141 A ATOM 32 C LIG 1 5.354 -0.451 -2.588 0.00 0.00 +0.048 A ATOM 33 C LIG 1 5.930 0.600 -1.872 0.00 0.00 +0.017 A BRANCH 28 37 ATOM 34 C LIG 1 7.856 3.220 1.000 0.00 0.00 +0.128 C ATOM 35 N LIG 1 7.202 2.255 0.153 0.00 0.00 -0.314 N ATOM 36 H LIG 1 7.674 1.377 -0.013 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 5.832 2.300 -0.022 0.00 0.00 +0.244 C ATOM 38 O LIG 1 5.117 3.181 0.437 0.00 0.00 -0.270 OA ENDBRANCH 28 37 BRANCH 31 39 ATOM 39 O LIG 1 3.433 -1.962 -2.866 0.00 0.00 -0.493 OA ATOM 40 C LIG 1 4.107 -2.590 -3.950 0.00 0.00 +0.277 C ENDBRANCH 31 39 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 6