REMARK Name = BDB037519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.948 2.931 0.343 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.634 2.482 0.543 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.276 1.157 0.674 0.00 0.00 +0.035 A ATOM 4 C LIG 1 1.129 1.121 0.480 0.00 0.00 +0.153 A ATOM 5 N LIG 1 1.610 2.365 0.305 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -1.273 0.064 0.846 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -2.630 0.673 1.264 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.559 3.192 0.574 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -2.970 1.971 0.487 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.124 2.165 0.084 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.279 -0.738 -0.452 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.055 -2.128 -0.377 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.056 -2.919 -1.527 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.282 -2.330 -2.762 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.278 -3.088 -3.866 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.512 -0.965 -2.867 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.517 -0.171 -1.717 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.821 4.529 0.980 0.00 0.00 +0.067 A ATOM 19 C LIG 1 2.027 5.140 0.607 0.00 0.00 +0.028 A ATOM 20 C LIG 1 2.312 6.442 1.023 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.408 7.131 1.829 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.222 6.518 2.230 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.070 5.216 1.815 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.760 -0.252 1.145 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.557 0.090 0.616 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.872 -1.363 1.944 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.039 -1.657 2.793 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.085 -2.203 1.747 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.748 -2.271 0.514 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.882 -3.088 0.359 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.344 -3.827 1.460 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.675 -3.773 2.683 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.545 -2.968 2.825 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -7.612 -3.146 -0.961 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -6.798 -2.925 -2.031 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.600 -2.213 -1.044 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.210 -4.348 -1.190 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 4 38 ATOM 38 C LIG 1 1.968 -0.094 0.434 0.00 0.00 +0.268 C ATOM 39 N LIG 1 2.986 -0.191 -0.525 0.00 0.00 -0.282 N ATOM 40 O LIG 1 1.739 -1.023 1.209 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 3.748 -1.440 -0.588 0.00 0.00 +0.124 C BRANCH 41 42 ATOM 42 C LIG 1 4.963 -1.419 0.366 0.00 0.00 +0.103 C BRANCH 42 43 ATOM 43 N LIG 1 5.841 -2.605 0.388 0.00 0.00 -0.297 NA ATOM 44 C LIG 1 5.109 -3.805 0.802 0.00 0.00 +0.105 C BRANCH 43 45 ATOM 45 C LIG 1 6.482 -2.836 -0.922 0.00 0.00 +0.108 C ATOM 46 C LIG 1 7.715 -3.752 -0.783 0.00 0.00 +0.181 C ATOM 47 O LIG 1 8.530 -2.794 -1.519 0.00 0.00 -0.377 OA ATOM 48 C LIG 1 7.546 -1.763 -1.227 0.00 0.00 +0.181 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 BRANCH 39 49 ATOM 49 C LIG 1 3.369 0.882 -1.451 0.00 0.00 +0.227 C BRANCH 49 50 ATOM 50 C LIG 1 2.367 1.124 -2.506 0.00 0.00 +0.082 C ATOM 51 N LIG 1 1.584 1.317 -3.343 0.00 0.00 -0.195 NA ENDBRANCH 49 50 ENDBRANCH 39 49 ENDBRANCH 4 38 BRANCH 1 53 ATOM 52 C LIG 1 -2.236 3.909 -1.924 0.00 0.00 +0.025 C ATOM 53 C LIG 1 -2.284 4.141 -0.418 0.00 0.00 +0.112 C ENDBRANCH 1 53 TORSDOF 13