REMARK Name = BDB045927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.870 -3.394 -1.745 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -1.776 -3.462 -0.681 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -2.943 -4.239 -0.777 0.00 0.00 -0.045 A ATOM 4 C LIG 1 -3.186 -4.964 -1.949 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -2.292 -4.897 -3.015 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -1.144 -4.112 -2.916 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.851 -1.947 -0.648 0.00 0.00 +0.248 C ATOM 8 N LIG 1 0.309 -2.619 -1.727 0.00 0.00 -0.281 N ATOM 9 H LIG 1 0.842 -2.615 -2.587 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 0.478 -1.984 0.518 0.00 0.00 -0.270 OA BRANCH 7 14 ATOM 11 C LIG 1 4.349 0.425 -1.481 0.00 0.00 +0.033 A ATOM 12 C LIG 1 3.265 0.408 -2.377 0.00 0.00 +0.024 A ATOM 13 C LIG 1 2.122 -0.359 -2.126 0.00 0.00 +0.015 A ATOM 14 C LIG 1 2.054 -1.135 -0.969 0.00 0.00 +0.037 A ATOM 15 C LIG 1 3.116 -1.114 -0.063 0.00 0.00 +0.015 A ATOM 16 C LIG 1 4.258 -0.343 -0.320 0.00 0.00 +0.024 A BRANCH 11 18 ATOM 17 C LIG 1 6.668 1.504 -1.336 0.00 0.00 +0.217 C ATOM 18 N LIG 1 5.433 1.239 -1.851 0.00 0.00 -0.285 N ATOM 19 H LIG 1 5.321 1.749 -2.720 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 7.378 2.283 -1.979 0.00 0.00 -0.275 OA BRANCH 17 21 ATOM 21 C LIG 1 7.151 0.859 -0.057 0.00 0.00 +0.096 C BRANCH 21 22 ATOM 22 C LIG 1 8.590 1.237 0.315 0.00 0.00 +0.009 C BRANCH 22 23 ATOM 23 C LIG 1 8.687 2.629 0.947 0.00 0.00 +0.000 C BRANCH 23 25 ATOM 24 C LIG 1 10.245 4.351 1.929 0.00 0.00 +0.004 C ATOM 25 C LIG 1 10.136 2.978 1.287 0.00 0.00 -0.003 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 11 18 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 -3.926 -4.281 0.368 0.00 0.00 +0.047 C BRANCH 26 27 ATOM 27 C LIG 1 -5.010 -3.190 0.349 0.00 0.00 +0.077 C ATOM 28 C LIG 1 -5.992 -3.314 -0.815 0.00 0.00 +0.017 C BRANCH 27 29 ATOM 29 C LIG 1 -4.430 -1.800 0.654 0.00 0.00 +0.228 C ATOM 30 N LIG 1 -4.909 -0.725 -0.063 0.00 0.00 -0.201 N ATOM 31 C LIG 1 -4.916 0.580 0.559 0.00 0.00 +0.129 C ATOM 32 C LIG 1 -5.180 1.482 -0.621 0.00 0.00 +0.257 C ATOM 33 O LIG 1 -4.543 0.803 -1.702 0.00 0.00 -0.448 OA ATOM 34 C LIG 1 -4.451 -0.523 -1.359 0.00 0.00 +0.410 C ATOM 35 O LIG 1 -4.067 -1.361 -2.157 0.00 0.00 -0.226 OA ATOM 36 O LIG 1 -3.678 -1.642 1.622 0.00 0.00 -0.275 OA BRANCH 31 37 ATOM 37 C LIG 1 -5.947 0.715 1.687 0.00 0.00 +0.061 C BRANCH 37 38 ATOM 38 C LIG 1 -6.003 2.109 2.265 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -7.102 2.939 2.007 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -7.141 4.237 2.517 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.086 4.716 3.291 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.992 3.896 3.561 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -4.950 2.597 3.052 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 12