REMARK Name = BDB054445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.260 1.533 1.338 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -1.050 1.913 1.654 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -1.912 2.449 0.682 0.00 0.00 -0.039 A ATOM 4 C LIG 1 -1.421 2.608 -0.621 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.107 2.260 -0.935 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.734 1.727 0.043 0.00 0.00 +0.045 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.351 2.795 1.064 0.00 0.00 +0.050 C ATOM 8 C LIG 1 -3.732 4.248 0.672 0.00 0.00 +0.108 C ATOM 9 C LIG 1 -5.063 4.330 -0.092 0.00 0.00 +0.034 C ATOM 10 C LIG 1 -5.067 3.370 -1.276 0.00 0.00 +0.112 C ATOM 11 N LIG 1 -4.649 2.023 -0.912 0.00 0.00 -0.267 N ATOM 12 C LIG 1 -4.450 1.098 -1.924 0.00 0.00 +0.403 C ATOM 13 O LIG 1 -4.578 1.367 -3.114 0.00 0.00 -0.226 OA ATOM 14 C LIG 1 -4.347 1.762 0.494 0.00 0.00 +0.120 C BRANCH 8 15 ATOM 15 C LIG 1 -3.840 5.083 1.931 0.00 0.00 +0.309 C ATOM 16 O LIG 1 -4.665 4.881 2.811 0.00 0.00 -0.251 OA BRANCH 15 17 ATOM 17 O LIG 1 -2.937 6.088 2.009 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 -2.290 6.122 1.278 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 8 15 BRANCH 12 19 ATOM 19 O LIG 1 -4.076 -0.121 -1.454 0.00 0.00 -0.450 OA BRANCH 19 20 ATOM 20 C LIG 1 -3.728 -1.107 -2.439 0.00 0.00 +0.236 C BRANCH 20 21 ATOM 21 C LIG 1 -2.232 -1.020 -2.764 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -1.379 -1.325 -1.530 0.00 0.00 +0.010 C ATOM 23 C LIG 1 -1.872 -1.969 -3.903 0.00 0.00 +0.010 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 3 7 BRANCH 1 24 ATOM 24 O LIG 1 0.961 0.985 2.376 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 2.132 0.219 2.072 0.00 0.00 +0.235 C BRANCH 25 26 ATOM 26 C LIG 1 1.772 -1.165 1.528 0.00 0.00 +0.100 C BRANCH 26 29 ATOM 27 C LIG 1 2.789 -1.744 -1.627 0.00 0.00 +0.088 C ATOM 28 C LIG 1 3.343 -2.091 -0.310 0.00 0.00 +0.126 A ATOM 29 C LIG 1 2.957 -1.883 0.997 0.00 0.00 +0.086 A ATOM 30 N LIG 1 3.869 -2.470 1.846 0.00 0.00 -0.214 NA ATOM 31 C LIG 1 4.772 -2.998 1.039 0.00 0.00 +0.228 A ATOM 32 O LIG 1 4.508 -2.802 -0.292 0.00 0.00 -0.440 OA BRANCH 31 33 ATOM 33 C LIG 1 5.982 -3.745 1.370 0.00 0.00 +0.037 A ATOM 34 C LIG 1 6.279 -4.030 2.712 0.00 0.00 +0.013 A ATOM 35 C LIG 1 7.432 -4.740 3.054 0.00 0.00 +0.001 A ATOM 36 C LIG 1 8.305 -5.176 2.059 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.025 -4.904 0.722 0.00 0.00 +0.001 A ATOM 38 C LIG 1 6.871 -4.193 0.381 0.00 0.00 +0.013 A ENDBRANCH 31 33 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11