REMARK Name = BDB041677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.592 -0.504 -1.201 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.192 -0.424 0.221 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.413 0.535 0.196 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.497 0.192 0.682 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.198 1.814 -0.364 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.068 1.952 -1.186 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.498 3.093 -1.744 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.707 2.753 -2.804 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.535 1.435 -2.682 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.333 0.886 -1.667 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.951 -1.871 -0.558 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.220 -1.107 -0.440 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.293 -1.276 -1.332 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.153 -2.210 -2.373 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.014 -2.961 -2.510 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.060 -2.795 -1.605 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.084 -1.686 0.415 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.235 -0.530 0.570 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.126 -0.869 -0.160 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.134 -0.736 -1.163 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.400 -0.827 1.747 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.971 1.119 -1.095 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.306 0.160 -0.212 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.698 -0.325 0.127 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.805 0.340 -0.589 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 9.005 -0.527 -0.587 0.00 0.00 +0.113 C ATOM 27 C LIG 1 10.293 0.276 -0.817 0.00 0.00 +0.175 C ATOM 28 O LIG 1 10.558 1.209 0.238 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 9.368 1.665 0.899 0.00 0.00 +0.175 C ATOM 30 C LIG 1 8.131 1.669 -0.014 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -2.510 4.440 -1.289 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -2.189 5.472 -2.182 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -2.179 6.798 -1.744 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -2.464 7.097 -0.412 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.745 6.070 0.489 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -2.763 4.743 0.056 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.630 -1.728 0.726 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -4.543 -2.043 0.426 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.978 -2.352 1.765 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -1.923 -1.944 2.238 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -3.603 -3.592 2.303 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -4.987 -3.815 2.268 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -5.531 -5.006 2.784 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -4.672 -5.953 3.363 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -3.297 -5.724 3.419 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -2.765 -4.547 2.892 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -7.023 -5.240 2.755 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -7.356 -6.559 2.700 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -7.649 -4.738 3.853 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -7.627 -4.662 1.678 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -5.354 2.716 -0.422 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -6.276 2.389 -1.591 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11