REMARK Name = BDB010062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.380 -2.317 0.259 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.834 -1.183 0.845 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.532 -1.364 0.941 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.735 -2.634 0.425 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.928 -3.240 0.351 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.904 -2.489 0.863 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.809 -1.244 1.407 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.613 -0.622 1.417 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.432 -3.199 0.009 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.765 -1.002 -1.815 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.951 -1.931 -0.962 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.585 -1.685 -0.755 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -2.804 -2.559 0.014 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.398 -3.715 0.536 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -4.752 -3.976 0.323 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.525 -3.087 -0.422 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 4.300 -3.056 0.869 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.642 -4.153 0.464 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 5.173 -2.163 1.420 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.677 -1.338 1.636 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.506 0.679 1.890 0.00 0.00 -0.327 N ATOM 22 H LIG 1 0.732 1.189 1.485 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 2.722 1.494 1.976 0.00 0.00 +0.107 C BRANCH 23 24 ATOM 24 C LIG 1 3.060 2.206 0.654 0.00 0.00 +0.054 C BRANCH 24 25 ATOM 25 C LIG 1 3.665 1.305 -0.396 0.00 0.00 -0.046 A ATOM 26 C LIG 1 5.003 0.898 -0.294 0.00 0.00 +0.004 A ATOM 27 C LIG 1 5.546 0.015 -1.229 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.761 -0.463 -2.276 0.00 0.00 +0.000 A ATOM 29 C LIG 1 3.436 -0.050 -2.398 0.00 0.00 +0.000 A ATOM 30 C LIG 1 2.892 0.834 -1.466 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 31 ATOM 31 C LIG 1 -1.594 -0.083 1.424 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -1.569 1.197 0.612 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -1.988 2.382 1.240 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -1.994 3.598 0.553 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.583 3.663 -0.784 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -1.179 2.481 -1.420 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -1.175 1.263 -0.733 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -1.601 4.967 -1.546 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -2.612 5.020 -2.455 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.452 5.179 -2.245 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -1.757 6.058 -0.745 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10