REMARK Name = BDB027292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.487 0.070 -1.902 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.316 -0.585 -1.494 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.359 -1.984 -1.482 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.435 -2.738 -1.810 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.569 -2.092 -2.165 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.618 -0.701 -2.233 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.726 -2.957 -2.477 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -5.049 -2.554 -2.217 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -6.121 -3.392 -2.519 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -7.369 -2.976 -2.260 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.906 -4.644 -3.079 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -6.941 -5.443 -3.367 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -4.614 -5.076 -3.339 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.535 -4.239 -3.037 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 0.818 0.167 -1.095 0.00 0.00 -0.326 N ATOM 16 C LIG 1 1.065 -0.002 0.366 0.00 0.00 +0.134 C ATOM 17 C LIG 1 2.301 0.829 0.854 0.00 0.00 +0.092 C ATOM 18 C LIG 1 2.943 1.634 -0.297 0.00 0.00 +0.033 C ATOM 19 C LIG 1 3.127 0.841 -1.597 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.018 -0.173 -1.882 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 1.904 1.787 1.922 0.00 0.00 -0.318 NA ATOM 22 H LIG 1 1.292 1.324 2.595 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 1.296 2.509 1.510 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 3.363 -0.168 1.407 0.00 0.00 +0.160 C ATOM 25 O LIG 1 3.691 -1.153 0.735 0.00 0.00 -0.295 OA BRANCH 24 26 ATOM 26 C LIG 1 3.971 0.062 2.796 0.00 0.00 +0.085 C ATOM 27 C LIG 1 4.870 1.284 2.838 0.00 0.00 +0.171 C ATOM 28 O LIG 1 6.216 0.842 2.591 0.00 0.00 -0.379 OA ATOM 29 C LIG 1 6.234 -0.590 2.579 0.00 0.00 +0.160 C ATOM 30 C LIG 1 4.931 -1.040 3.202 0.00 0.00 +0.041 C ENDBRANCH 24 26 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 31 ATOM 31 C LIG 1 -1.577 1.574 -2.010 0.00 0.00 +0.161 C BRANCH 31 36 ATOM 32 C LIG 1 -2.671 2.955 2.507 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -1.933 2.914 1.311 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -0.751 3.517 0.924 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 -0.581 3.135 -0.325 0.00 0.00 +0.202 A ATOM 36 N LIG 1 -1.536 2.237 -0.723 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -2.441 2.119 0.295 0.00 0.00 +0.166 A ATOM 38 N LIG 1 -3.567 1.386 0.322 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -4.179 1.492 1.519 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -3.796 2.212 2.597 0.00 0.00 -0.219 NA BRANCH 32 41 ATOM 41 N LIG 1 -2.293 3.708 3.607 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -1.324 4.001 3.614 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -2.714 3.394 4.471 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 8