REMARK Name = BDB030589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.532 0.512 -0.818 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -0.254 -0.546 -1.270 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.084 -1.066 -2.500 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.258 -1.039 -0.442 0.00 0.00 +0.160 A ATOM 5 N LIG 1 -1.459 -0.528 0.784 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.669 0.494 1.140 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.307 1.039 0.403 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -2.018 -2.138 -0.876 0.00 0.00 -0.324 N ATOM 9 H LIG 1 -2.271 -2.019 -1.860 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -3.198 -2.509 -0.086 0.00 0.00 +0.140 C BRANCH 10 11 ATOM 11 C LIG 1 -4.495 -1.847 -0.632 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -5.734 -2.485 0.043 0.00 0.00 +0.162 C ATOM 13 C LIG 1 -7.029 -1.749 -0.352 0.00 0.00 +0.119 C ATOM 14 N LIG 1 -7.019 -0.300 -0.114 0.00 0.00 -0.291 NA ATOM 15 C LIG 1 -5.857 0.303 -0.793 0.00 0.00 +0.088 C ATOM 16 C LIG 1 -4.506 -0.325 -0.433 0.00 0.00 +0.054 C BRANCH 12 17 ATOM 17 O LIG 1 -5.825 -3.858 -0.368 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 -6.605 -4.244 0.070 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 -4.556 -2.119 -2.053 0.00 0.00 -0.384 OA ATOM 20 H LIG 1 -4.798 -3.067 -2.116 0.00 0.00 +0.210 HD ENDBRANCH 11 19 BRANCH 14 21 ATOM 21 C LIG 1 -7.070 0.018 1.335 0.00 0.00 +0.180 C BRANCH 21 22 ATOM 22 C LIG 1 -7.440 1.486 1.564 0.00 0.00 +0.225 C ATOM 23 O LIG 1 -6.981 2.166 2.475 0.00 0.00 -0.275 OA ATOM 24 N LIG 1 -8.381 1.982 0.705 0.00 0.00 -0.328 N ATOM 25 H LIG 1 -8.490 1.497 -0.180 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -8.550 2.978 0.735 0.00 0.00 +0.145 HD ENDBRANCH 21 22 ENDBRANCH 14 21 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 27 ATOM 27 N LIG 1 1.556 1.043 -1.638 0.00 0.00 -0.305 N BRANCH 27 28 ATOM 28 C LIG 1 1.983 2.459 -1.616 0.00 0.00 +0.075 C ATOM 29 C LIG 1 2.452 3.166 -0.376 0.00 0.00 +0.024 C ATOM 30 C LIG 1 1.181 3.598 -1.056 0.00 0.00 +0.024 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 2.569 0.070 -2.088 0.00 0.00 +0.145 C BRANCH 31 36 ATOM 32 C LIG 1 6.117 0.076 0.416 0.00 0.00 -0.012 A ATOM 33 C LIG 1 6.157 0.579 -0.889 0.00 0.00 +0.047 A ATOM 34 C LIG 1 5.009 0.569 -1.681 0.00 0.00 +0.129 A ATOM 35 F LIG 1 5.089 1.061 -2.926 0.00 0.00 -0.205 F ATOM 36 C LIG 1 3.797 0.065 -1.207 0.00 0.00 +0.005 A ATOM 37 C LIG 1 3.756 -0.438 0.100 0.00 0.00 +0.008 A ATOM 38 C LIG 1 4.903 -0.430 0.902 0.00 0.00 +0.009 A BRANCH 32 43 ATOM 39 C LIG 1 10.833 -0.006 1.973 0.00 0.00 +0.172 C ATOM 40 N LIG 1 9.392 0.042 1.929 0.00 0.00 -0.274 N ATOM 41 N LIG 1 8.697 0.105 3.078 0.00 0.00 -0.179 NA ATOM 42 C LIG 1 7.425 0.129 2.672 0.00 0.00 +0.142 A ATOM 43 C LIG 1 7.298 0.083 1.263 0.00 0.00 +0.020 A ATOM 44 C LIG 1 8.602 0.024 0.816 0.00 0.00 +0.116 A ENDBRANCH 32 43 ENDBRANCH 31 36 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 12