REMARK Name = BDB039063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.962 -0.589 -0.720 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.855 -0.972 0.017 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.638 -0.183 -0.145 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.398 -0.814 0.439 0.00 0.00 +0.001 A ATOM 5 C LIG 1 2.448 -2.029 1.157 0.00 0.00 -0.039 A ATOM 6 C LIG 1 1.280 -2.594 1.678 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.037 -1.971 1.528 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -0.012 -0.760 0.824 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -1.034 0.107 0.455 0.00 0.00 -0.322 N ATOM 10 C LIG 1 -0.434 1.215 -0.140 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.860 1.009 -0.293 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 3.762 -2.752 1.313 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.142 -0.185 0.303 0.00 0.00 +0.094 A ATOM 14 C LIG 1 4.948 -1.796 1.214 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.941 0.263 -1.600 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.068 2.528 -0.540 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.642 3.314 0.653 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.945 4.050 0.324 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -2.918 4.744 -1.042 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -2.478 3.814 -2.189 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.037 2.426 -1.717 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -2.048 5.992 -0.958 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -0.864 6.043 -1.249 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -2.715 7.071 -0.483 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -3.652 6.904 -0.270 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.250 -0.902 -1.108 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.088 -1.268 -0.363 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -2.461 -0.063 0.732 0.00 0.00 +0.119 C ATOM 29 C LIG 1 -2.769 -0.286 2.218 0.00 0.00 +0.034 C BRANCH 28 30 ATOM 30 C LIG 1 -3.228 -1.051 -0.199 0.00 0.00 +0.167 C BRANCH 30 31 ATOM 31 C LIG 1 -2.825 -2.511 -0.201 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -1.794 -2.983 -1.030 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -1.438 -4.333 -1.028 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.112 -5.231 -0.204 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.140 -4.780 0.620 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.496 -3.430 0.622 0.00 0.00 +0.006 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 O LIG 1 -3.258 -0.552 -1.542 0.00 0.00 -0.385 OA ATOM 38 H LIG 1 -3.453 -1.301 -2.132 0.00 0.00 +0.210 HD ENDBRANCH 30 37 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 8