REMARK Name = BDB049552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.431 -0.153 2.811 0.00 0.00 -0.472 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 3.646 0.189 0.154 0.00 0.00 +0.023 A ATOM 3 C LIG 1 2.574 1.090 0.064 0.00 0.00 +0.015 A ATOM 4 C LIG 1 1.487 0.995 0.939 0.00 0.00 +0.046 A ATOM 5 C LIG 1 1.455 -0.014 1.907 0.00 0.00 +0.122 A ATOM 6 C LIG 1 2.527 -0.899 2.023 0.00 0.00 +0.046 A ATOM 7 C LIG 1 3.612 -0.802 1.147 0.00 0.00 +0.015 A BRANCH 2 11 ATOM 8 C LIG 1 6.670 -0.190 -1.644 0.00 0.00 +0.256 A ATOM 9 O LIG 1 6.103 0.867 -2.340 0.00 0.00 -0.335 OA ATOM 10 N LIG 1 4.872 1.157 -1.760 0.00 0.00 -0.056 NA ATOM 11 C LIG 1 4.782 0.274 -0.759 0.00 0.00 +0.202 A ATOM 12 N LIG 1 5.852 -0.579 -0.670 0.00 0.00 -0.189 NA BRANCH 8 14 ATOM 13 C LIG 1 8.055 -2.352 -2.035 0.00 0.00 +0.034 C ATOM 14 C LIG 1 7.927 -0.789 -2.016 0.00 0.00 +0.174 C BRANCH 14 15 ATOM 15 N LIG 1 8.988 -0.136 -2.532 0.00 0.00 -0.198 NA ATOM 16 C LIG 1 9.082 1.161 -2.300 0.00 0.00 +0.242 C ATOM 17 O LIG 1 8.579 1.897 -1.464 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 10.043 1.974 -3.188 0.00 0.00 +0.096 C ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 2 11 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 C LIG 1 -0.765 -0.116 2.228 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 C LIG 1 -2.130 -0.066 1.516 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -3.269 -0.014 0.875 0.00 0.00 -0.003 C BRANCH 21 22 ATOM 22 C LIG 1 -3.283 0.649 -0.461 0.00 0.00 -0.017 A ATOM 23 C LIG 1 -2.216 0.502 -1.365 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -2.241 1.133 -2.613 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -3.335 1.916 -2.969 0.00 0.00 +0.018 A ATOM 26 BR LIG 1 -3.375 2.767 -4.655 0.00 0.00 -0.050 Br ATOM 27 C LIG 1 -4.402 2.077 -2.088 0.00 0.00 +0.016 A ATOM 28 C LIG 1 -4.374 1.447 -0.840 0.00 0.00 +0.009 A ENDBRANCH 21 22 BRANCH 21 29 ATOM 29 C LIG 1 -4.463 -0.625 1.523 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -5.368 -1.381 0.760 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -6.496 -1.958 1.351 0.00 0.00 +0.016 A ATOM 32 C LIG 1 -6.727 -1.784 2.713 0.00 0.00 +0.018 A ATOM 33 BR LIG 1 -8.252 -2.562 3.514 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 -5.841 -1.040 3.489 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -4.714 -0.464 2.896 0.00 0.00 +0.009 A ENDBRANCH 21 29 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 8