REMARK Name = BDB061807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.417 -0.076 -0.155 0.00 0.00 +0.076 A ATOM 2 C LIG 1 2.227 -1.227 -0.204 0.00 0.00 +0.143 A ATOM 3 C LIG 1 3.625 -1.152 -0.236 0.00 0.00 +0.059 A ATOM 4 C LIG 1 4.262 0.091 -0.163 0.00 0.00 +0.021 A ATOM 5 C LIG 1 3.464 1.238 -0.058 0.00 0.00 +0.013 A ATOM 6 C LIG 1 2.064 1.155 -0.057 0.00 0.00 +0.028 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 5.721 0.230 -0.181 0.00 0.00 +0.139 A ATOM 8 N LIG 1 6.586 -0.731 -0.656 0.00 0.00 -0.338 N ATOM 9 H LIG 1 6.317 -1.619 -1.052 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 7.873 -0.275 -0.530 0.00 0.00 +0.067 A ATOM 11 C LIG 1 7.741 0.994 0.025 0.00 0.00 +0.102 A ATOM 12 C LIG 1 8.900 1.751 0.285 0.00 0.00 +0.064 A ATOM 13 C LIG 1 10.151 1.187 -0.030 0.00 0.00 +0.015 A ATOM 14 C LIG 1 10.247 -0.091 -0.588 0.00 0.00 +0.003 A ATOM 15 C LIG 1 9.104 -0.853 -0.852 0.00 0.00 +0.028 A ATOM 16 N LIG 1 6.404 1.286 0.225 0.00 0.00 -0.227 NA BRANCH 12 17 ATOM 17 C LIG 1 8.842 3.108 0.875 0.00 0.00 +0.244 C ATOM 18 O LIG 1 9.859 3.752 1.103 0.00 0.00 -0.270 OA ATOM 19 N LIG 1 7.608 3.617 1.161 0.00 0.00 -0.325 N ATOM 20 H LIG 1 7.539 4.531 1.582 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 6.764 3.073 0.993 0.00 0.00 +0.145 HD ENDBRANCH 12 17 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 N LIG 1 0.027 -0.235 -0.158 0.00 0.00 -0.281 N ATOM 23 H LIG 1 -0.292 -1.173 -0.366 0.00 0.00 +0.155 HD BRANCH 22 30 ATOM 24 C LIG 1 -5.772 1.028 -0.575 0.00 0.00 +0.161 C ATOM 25 N LIG 1 -4.601 0.179 -0.298 0.00 0.00 -0.299 N ATOM 26 C LIG 1 -3.370 0.804 -0.118 0.00 0.00 +0.149 A ATOM 27 C LIG 1 -3.299 2.171 0.139 0.00 0.00 +0.095 A ATOM 28 C LIG 1 -2.020 2.673 0.275 0.00 0.00 +0.141 A ATOM 29 N LIG 1 -0.899 1.933 0.176 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 -1.055 0.627 -0.059 0.00 0.00 +0.221 A ATOM 31 N LIG 1 -4.474 2.956 0.322 0.00 0.00 -0.269 N ATOM 32 C LIG 1 -4.375 4.312 0.834 0.00 0.00 +0.138 C ATOM 33 N LIG 1 -2.257 0.047 -0.199 0.00 0.00 -0.197 NA ATOM 34 C LIG 1 -5.730 2.376 0.166 0.00 0.00 +0.240 C ATOM 35 O LIG 1 -6.774 2.938 0.508 0.00 0.00 -0.273 OA BRANCH 25 36 ATOM 36 C LIG 1 -4.739 -1.222 0.098 0.00 0.00 +0.076 C ATOM 37 C LIG 1 -5.372 -1.364 1.495 0.00 0.00 +0.022 C ATOM 38 C LIG 1 -6.560 -2.308 1.323 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -6.241 -3.097 0.065 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -5.626 -2.046 -0.846 0.00 0.00 +0.022 C ENDBRANCH 25 36 BRANCH 24 42 ATOM 41 C LIG 1 -7.229 1.763 -2.537 0.00 0.00 +0.006 C ATOM 42 C LIG 1 -5.854 1.277 -2.096 0.00 0.00 +0.028 C ENDBRANCH 24 42 ENDBRANCH 22 30 ENDBRANCH 1 22 BRANCH 2 43 ATOM 43 O LIG 1 1.607 -2.454 -0.294 0.00 0.00 -0.487 OA BRANCH 43 44 ATOM 44 C LIG 1 1.793 -3.250 0.891 0.00 0.00 +0.167 C ATOM 45 C LIG 1 0.461 -3.333 1.630 0.00 0.00 +0.051 C ATOM 46 C LIG 1 2.248 -4.635 0.445 0.00 0.00 +0.051 C ENDBRANCH 43 44 ENDBRANCH 2 43 TORSDOF 8