REMARK Name = BDB050802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.495 -0.493 1.016 0.00 0.00 -0.036 A ATOM 2 C LIG 1 -2.420 0.897 1.306 0.00 0.00 -0.011 A ATOM 3 C LIG 1 -1.199 1.585 1.069 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.139 2.971 1.344 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -2.234 3.672 1.843 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.421 3.002 2.087 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.075 0.878 0.570 0.00 0.00 +0.128 A ATOM 8 C LIG 1 -0.167 -0.489 0.312 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -3.511 1.635 1.824 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.363 -1.166 0.534 0.00 0.00 +0.008 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.776 -1.293 1.169 0.00 0.00 +0.079 C BRANCH 11 12 ATOM 12 C LIG 1 -4.815 -1.015 0.068 0.00 0.00 +0.230 C BRANCH 12 13 ATOM 13 C LIG 1 -4.401 -1.752 -1.222 0.00 0.00 +0.334 C ATOM 14 O LIG 1 -4.875 -2.812 -1.607 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.451 -1.103 -1.942 0.00 0.00 -0.479 OA ATOM 16 H LIG 1 -3.118 -0.279 -1.533 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 BRANCH 12 17 ATOM 17 O LIG 1 -6.079 -1.423 0.602 0.00 0.00 -0.365 OA BRANCH 17 18 ATOM 18 C LIG 1 -7.187 -1.038 -0.213 0.00 0.00 +0.160 C BRANCH 18 20 ATOM 19 C LIG 1 -9.703 -1.121 -0.313 0.00 0.00 +0.006 C ATOM 20 C LIG 1 -8.464 -1.494 0.481 0.00 0.00 +0.025 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 7 21 ATOM 21 O LIG 1 1.065 1.619 0.363 0.00 0.00 -0.491 OA BRANCH 21 22 ATOM 22 C LIG 1 2.244 0.932 -0.066 0.00 0.00 +0.235 C BRANCH 22 23 ATOM 23 C LIG 1 3.377 1.951 -0.161 0.00 0.00 +0.100 C BRANCH 23 24 ATOM 24 C LIG 1 4.624 1.359 -0.703 0.00 0.00 +0.086 A ATOM 25 C LIG 1 5.345 1.701 -1.826 0.00 0.00 +0.126 A ATOM 26 C LIG 1 5.200 2.716 -2.884 0.00 0.00 +0.088 C ATOM 27 O LIG 1 6.420 0.862 -1.907 0.00 0.00 -0.440 OA ATOM 28 C LIG 1 6.298 0.044 -0.813 0.00 0.00 +0.228 A ATOM 29 N LIG 1 5.239 0.303 -0.068 0.00 0.00 -0.214 NA BRANCH 28 30 ATOM 30 C LIG 1 7.328 -0.976 -0.632 0.00 0.00 +0.037 A ATOM 31 C LIG 1 7.262 -1.838 0.473 0.00 0.00 +0.013 A ATOM 32 C LIG 1 8.232 -2.824 0.672 0.00 0.00 +0.001 A ATOM 33 C LIG 1 9.283 -2.960 -0.232 0.00 0.00 +0.000 A ATOM 34 C LIG 1 9.364 -2.112 -1.335 0.00 0.00 +0.001 A ATOM 35 C LIG 1 8.393 -1.126 -1.534 0.00 0.00 +0.013 A ENDBRANCH 28 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 12