REMARK Name = BDB010501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.878 -1.114 0.498 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.700 -0.402 0.721 0.00 0.00 -0.318 N ATOM 3 C LIG 1 -0.365 -1.220 0.379 0.00 0.00 +0.128 A ATOM 4 C LIG 1 0.240 -2.393 -0.040 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.415 -3.495 -0.431 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.742 -3.343 -0.349 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.424 -2.251 0.035 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.760 -1.137 0.395 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.593 -2.303 -0.011 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 5.650 -0.913 0.408 0.00 0.00 -0.006 A ATOM 11 C LIG 1 5.819 0.146 1.299 0.00 0.00 +0.145 A ATOM 12 F LIG 1 7.043 0.607 1.591 0.00 0.00 -0.204 F ATOM 13 C LIG 1 4.708 0.738 1.875 0.00 0.00 +0.150 A ATOM 14 N LIG 1 3.433 0.352 1.629 0.00 0.00 -0.249 NA ATOM 15 C LIG 1 3.261 -0.671 0.759 0.00 0.00 +0.107 A ATOM 16 C LIG 1 4.335 -1.317 0.137 0.00 0.00 +0.038 A BRANCH 10 18 ATOM 17 C LIG 1 7.115 -0.860 -1.611 0.00 0.00 +0.012 C ATOM 18 C LIG 1 6.856 -1.537 -0.263 0.00 0.00 +0.016 C ATOM 19 C LIG 1 6.751 -3.055 -0.437 0.00 0.00 +0.012 C ENDBRANCH 10 18 ENDBRANCH 1 15 BRANCH 6 20 ATOM 20 C LIG 1 -2.539 -4.526 -0.741 0.00 0.00 +0.220 A ATOM 21 N LIG 1 -1.906 -5.662 -1.079 0.00 0.00 -0.269 N ATOM 22 H LIG 1 -0.911 -5.819 -1.107 0.00 0.00 +0.174 HD ATOM 23 C LIG 1 -2.851 -6.557 -1.390 0.00 0.00 +0.440 A ATOM 24 O LIG 1 -2.659 -7.705 -1.754 0.00 0.00 -0.221 OA ATOM 25 O LIG 1 -4.080 -5.964 -1.235 0.00 0.00 -0.295 OA ATOM 26 N LIG 1 -3.828 -4.619 -0.805 0.00 0.00 -0.051 NA ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 N LIG 1 -2.454 0.008 0.750 0.00 0.00 -0.324 N ATOM 28 H LIG 1 -2.014 0.834 0.368 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 -3.919 0.093 0.676 0.00 0.00 +0.072 C ATOM 30 C LIG 1 -4.600 -0.831 1.683 0.00 0.00 +0.028 C BRANCH 29 31 ATOM 31 C LIG 1 -4.480 -0.107 -0.731 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -3.980 0.871 -1.832 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -5.406 0.821 -2.418 0.00 0.00 +0.001 C ATOM 34 C LIG 1 -5.898 0.474 -1.000 0.00 0.00 +0.005 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 8 27 BRANCH 2 35 ATOM 35 C LIG 1 0.607 0.931 1.301 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 1.059 2.076 0.364 0.00 0.00 +0.009 C ATOM 37 C LIG 1 1.279 3.370 1.160 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -0.014 3.967 1.717 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -1.229 3.784 0.792 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -2.184 4.973 0.901 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -0.802 3.553 -0.658 0.00 0.00 +0.003 C ATOM 42 C LIG 1 0.101 2.325 -0.819 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 8