REMARK Name = BDB010523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.017 1.520 0.600 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.765 0.353 -0.097 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.598 -0.619 0.412 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -2.265 0.024 1.447 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -3.165 -0.564 2.250 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -3.365 -1.852 1.959 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -2.782 -2.566 0.972 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -1.887 -1.954 0.164 0.00 0.00 +0.101 A ATOM 9 N LIG 1 -1.904 1.333 1.546 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -0.764 4.044 -1.714 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -1.274 3.723 -0.306 0.00 0.00 +0.099 C ATOM 12 N LIG 1 -0.378 2.685 0.300 0.00 0.00 -0.294 N ATOM 13 C LIG 1 0.400 3.221 1.452 0.00 0.00 +0.136 C ATOM 14 C LIG 1 0.951 4.615 1.127 0.00 0.00 +0.179 C ATOM 15 O LIG 1 -0.057 5.587 0.810 0.00 0.00 -0.376 OA ATOM 16 C LIG 1 -1.341 5.000 0.561 0.00 0.00 +0.182 C ENDBRANCH 1 12 BRANCH 6 17 ATOM 17 C LIG 1 -4.338 -2.571 2.808 0.00 0.00 +0.287 A ATOM 18 O LIG 1 -4.535 -3.880 2.500 0.00 0.00 -0.385 OA ATOM 19 C LIG 1 -5.455 -4.297 3.410 0.00 0.00 +0.436 A ATOM 20 O LIG 1 -5.920 -5.419 3.493 0.00 0.00 -0.221 OA ATOM 21 N LIG 1 -5.740 -3.214 4.194 0.00 0.00 -0.208 N ATOM 22 H LIG 1 -6.391 -3.203 4.966 0.00 0.00 +0.195 HD ATOM 23 N LIG 1 -5.032 -2.119 3.812 0.00 0.00 -0.127 NA ENDBRANCH 6 17 BRANCH 8 24 ATOM 24 C LIG 1 -1.327 -2.767 -0.903 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -0.311 -3.696 -0.634 0.00 0.00 +0.030 A ATOM 26 C LIG 1 0.227 -4.471 -1.661 0.00 0.00 +0.042 A ATOM 27 CL LIG 1 1.496 -5.580 -1.317 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -0.249 -4.348 -2.965 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -1.276 -3.448 -3.243 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.814 -2.666 -2.218 0.00 0.00 +0.010 A ENDBRANCH 8 24 BRANCH 2 31 ATOM 31 C LIG 1 0.206 0.230 -1.170 0.00 0.00 +0.128 C BRANCH 31 32 ATOM 32 C LIG 1 1.679 0.243 -0.718 0.00 0.00 +0.009 C ATOM 33 C LIG 1 2.605 0.315 -1.948 0.00 0.00 +0.005 C ATOM 34 C LIG 1 3.958 -0.373 -1.749 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.491 -0.277 -0.317 0.00 0.00 -0.014 C ATOM 36 C LIG 1 4.913 1.154 0.029 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.479 -0.831 0.703 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.048 -0.950 0.168 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 5