REMARK Name = BDB051329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.037 -0.807 -1.230 0.00 0.00 +0.227 A ATOM 2 N LIG 1 -0.384 -0.381 -0.007 0.00 0.00 -0.179 NA ATOM 3 C LIG 1 0.611 -0.276 0.865 0.00 0.00 +0.217 A ATOM 4 N LIG 1 1.887 -0.586 0.617 0.00 0.00 -0.200 NA ATOM 5 C LIG 1 2.218 -1.002 -0.619 0.00 0.00 +0.130 A ATOM 6 C LIG 1 1.246 -1.145 -1.587 0.00 0.00 +0.111 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 3.551 -1.347 -0.909 0.00 0.00 -0.313 N ATOM 8 C LIG 1 4.145 -0.634 -2.061 0.00 0.00 +0.122 C ATOM 9 C LIG 1 4.693 0.756 -1.652 0.00 0.00 +0.103 C ATOM 10 N LIG 1 5.647 0.748 -0.519 0.00 0.00 -0.295 NA ATOM 11 C LIG 1 5.021 0.018 0.614 0.00 0.00 +0.103 C ATOM 12 C LIG 1 4.454 -1.381 0.265 0.00 0.00 +0.122 C BRANCH 10 13 ATOM 13 C LIG 1 6.944 0.178 -0.916 0.00 0.00 +0.119 C BRANCH 13 14 ATOM 14 C LIG 1 8.037 0.400 0.111 0.00 0.00 -0.033 A ATOM 15 C LIG 1 8.787 -0.679 0.604 0.00 0.00 +0.017 A ATOM 16 C LIG 1 9.821 -0.478 1.534 0.00 0.00 +0.055 A ATOM 17 C LIG 1 10.090 0.825 1.980 0.00 0.00 +0.012 A ATOM 18 C LIG 1 9.353 1.904 1.494 0.00 0.00 +0.001 A ATOM 19 C LIG 1 8.336 1.693 0.564 0.00 0.00 +0.005 A BRANCH 16 20 ATOM 20 C LIG 1 10.605 -1.649 2.073 0.00 0.00 +0.417 C ATOM 21 F LIG 1 10.019 -2.205 3.170 0.00 0.00 -0.166 F ATOM 22 F LIG 1 11.872 -1.321 2.452 0.00 0.00 -0.166 F ATOM 23 F LIG 1 10.739 -2.661 1.169 0.00 0.00 -0.166 F ENDBRANCH 16 20 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 3 24 ATOM 24 N LIG 1 0.295 0.146 2.140 0.00 0.00 -0.327 N ATOM 25 H LIG 1 0.978 -0.209 2.795 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -0.678 -0.055 2.328 0.00 0.00 +0.145 HD ENDBRANCH 3 24 BRANCH 1 27 ATOM 27 O LIG 1 -1.008 -0.992 -2.211 0.00 0.00 -0.438 OA BRANCH 27 31 ATOM 28 C LIG 1 -4.724 0.890 -1.904 0.00 0.00 -0.043 A ATOM 29 C LIG 1 -4.620 -0.490 -2.122 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -3.367 -1.102 -2.206 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -2.208 -0.341 -2.058 0.00 0.00 +0.130 A ATOM 32 C LIG 1 -2.298 1.039 -1.870 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -3.550 1.650 -1.784 0.00 0.00 +0.007 A BRANCH 28 34 ATOM 34 C LIG 1 -6.081 1.558 -1.806 0.00 0.00 +0.094 C BRANCH 34 36 ATOM 35 C LIG 1 -5.987 1.621 0.728 0.00 0.00 +0.068 C ATOM 36 C LIG 1 -6.880 1.312 -0.487 0.00 0.00 +0.207 C BRANCH 36 37 ATOM 37 C LIG 1 -8.052 2.308 -0.569 0.00 0.00 +0.349 C ATOM 38 O LIG 1 -8.197 3.320 0.100 0.00 0.00 -0.246 OA BRANCH 37 39 ATOM 39 O LIG 1 -8.976 1.986 -1.501 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 -9.669 2.672 -1.411 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 41 ATOM 41 O LIG 1 -7.271 -0.066 -0.500 0.00 0.00 -0.474 OA BRANCH 41 42 ATOM 42 C LIG 1 -8.136 -0.609 0.402 0.00 0.00 +0.122 A ATOM 43 C LIG 1 -8.349 -1.981 0.220 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -9.210 -2.693 1.058 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -9.870 -2.035 2.090 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -9.667 -0.670 2.279 0.00 0.00 +0.004 A ATOM 47 C LIG 1 -8.803 0.042 1.437 0.00 0.00 +0.046 A ENDBRANCH 41 42 ENDBRANCH 36 41 ENDBRANCH 34 36 ENDBRANCH 28 34 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 13