REMARK Name = BDB039005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.877 0.910 -0.050 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.823 0.021 -0.165 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.478 0.551 0.032 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.368 -0.380 -0.384 0.00 0.00 +0.001 A ATOM 5 C LIG 1 2.626 -1.691 -0.844 0.00 0.00 -0.039 A ATOM 6 C LIG 1 1.574 -2.531 -1.225 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.241 -2.116 -1.147 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -0.014 -0.819 -0.684 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -1.163 -0.074 -0.489 0.00 0.00 -0.323 N ATOM 10 C LIG 1 -0.783 1.134 0.083 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.528 1.224 0.153 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.050 -2.170 -0.972 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.020 0.029 -0.296 0.00 0.00 +0.094 A ATOM 14 C LIG 1 4.986 -1.421 -0.028 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.743 2.124 0.052 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.723 2.222 0.543 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.848 3.297 -0.553 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.258 4.646 0.023 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -1.204 5.185 1.004 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -0.437 4.078 1.742 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.274 2.809 1.899 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -1.848 6.115 2.009 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -2.920 5.958 2.571 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -1.086 7.192 2.280 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -1.598 7.686 2.954 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.201 1.178 0.043 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.089 0.290 -0.066 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -2.529 -0.423 -0.875 0.00 0.00 +0.107 C ATOM 29 C LIG 1 -2.662 -1.021 -2.280 0.00 0.00 +0.033 C BRANCH 28 30 ATOM 30 C LIG 1 -3.315 -1.176 0.210 0.00 0.00 +0.169 C BRANCH 30 31 ATOM 31 N LIG 1 -2.868 -2.521 0.502 0.00 0.00 -0.262 N ATOM 32 C LIG 1 -3.317 -3.694 -0.059 0.00 0.00 +0.069 A ATOM 33 C LIG 1 -2.595 -4.701 0.581 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -2.801 -6.042 0.214 0.00 0.00 +0.011 A ATOM 35 C LIG 1 -3.737 -6.334 -0.785 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.458 -5.315 -1.405 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -1.788 -4.022 1.518 0.00 0.00 +0.143 A ATOM 38 C LIG 1 -4.265 -3.974 -1.054 0.00 0.00 +0.028 A ATOM 39 N LIG 1 -1.973 -2.701 1.493 0.00 0.00 -0.178 NA ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7