REMARK Name = BDB029312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.140 -1.166 1.097 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.095 -1.254 1.751 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.378 -1.524 2.904 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.130 -0.936 0.758 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.501 -0.886 0.926 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.285 -0.536 -0.182 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.657 -0.254 -1.421 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.259 -0.312 -1.575 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.510 -0.660 -0.455 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.030 -0.799 -0.301 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.895 -1.467 1.411 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -2.591 -1.255 0.899 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -1.421 -1.393 1.672 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.573 -1.750 3.013 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.840 -1.956 3.560 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.978 -1.813 2.771 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -5.239 -1.276 0.493 0.00 0.00 +0.005 C ATOM 18 C LIG 1 -6.313 -2.430 0.639 0.00 0.00 +0.030 C ATOM 19 C LIG 1 -5.604 -3.158 -0.527 0.00 0.00 +0.093 C ATOM 20 C LIG 1 -5.128 -1.764 -1.007 0.00 0.00 +0.030 C BRANCH 19 21 ATOM 21 C LIG 1 -6.452 -3.881 -1.449 0.00 0.00 +0.066 C ATOM 22 N LIG 1 -7.106 -4.475 -2.202 0.00 0.00 -0.196 NA ENDBRANCH 19 21 BRANCH 17 23 ATOM 23 C LIG 1 -5.733 0.169 0.724 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -5.603 2.284 -1.569 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -6.767 1.553 -1.145 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -6.858 0.621 -0.141 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -8.110 0.215 -0.064 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -8.835 0.865 -1.031 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -8.017 1.669 -1.669 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 1.591 -0.001 -2.886 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.828 -1.038 -3.331 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.741 1.060 -2.788 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.453 0.296 -3.894 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 5.793 -0.453 -0.061 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 6.309 0.898 -0.313 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 7.776 0.854 -0.592 0.00 0.00 +0.094 C ATOM 37 C LIG 1 8.389 2.123 -0.124 0.00 0.00 +0.081 C ATOM 38 C LIG 1 8.940 3.339 -0.731 0.00 0.00 +0.257 C ATOM 39 F LIG 1 9.529 3.288 -1.974 0.00 0.00 -0.205 F ATOM 40 F LIG 1 9.664 4.229 0.027 0.00 0.00 -0.205 F ATOM 41 C LIG 1 7.470 3.268 -0.589 0.00 0.00 +0.070 C ATOM 42 C LIG 1 6.436 3.325 0.482 0.00 0.00 +0.025 C ATOM 43 C LIG 1 5.939 1.862 0.764 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8