REMARK Name = BDB041981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.472 -0.098 -0.295 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.706 -0.438 -1.401 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.077 -0.607 -2.547 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.322 -0.567 -0.935 0.00 0.00 +0.044 A ATOM 5 C LIG 1 2.176 -0.843 -1.658 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.972 -0.914 -0.952 0.00 0.00 +0.008 A ATOM 7 C LIG 1 0.936 -0.713 0.450 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.130 -0.446 1.137 0.00 0.00 +0.133 A ATOM 9 F LIG 1 2.134 -0.279 2.467 0.00 0.00 -0.205 F ATOM 10 C LIG 1 3.315 -0.372 0.441 0.00 0.00 +0.017 A ATOM 11 C LIG 1 4.692 -0.119 0.939 0.00 0.00 +0.147 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 10.701 -0.564 1.283 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 9.614 -0.424 0.731 0.00 0.00 +0.219 C ATOM 14 N LIG 1 8.835 -1.509 0.417 0.00 0.00 -0.255 N ATOM 15 H LIG 1 9.189 -2.395 0.753 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.482 -1.486 0.165 0.00 0.00 +0.240 C ATOM 17 O LIG 1 6.802 -2.495 0.339 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.929 -0.137 -0.325 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.560 0.985 0.494 0.00 0.00 +0.041 C ATOM 20 C LIG 1 9.073 0.932 0.341 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 -0.374 -0.781 1.202 0.00 0.00 +0.122 C BRANCH 21 22 ATOM 22 N LIG 1 -0.889 0.541 1.596 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -2.008 0.408 2.553 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -3.337 -0.085 1.930 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.756 0.745 0.788 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -2.668 0.868 -0.197 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -1.352 1.358 0.455 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -5.086 0.379 0.244 0.00 0.00 +0.120 C BRANCH 28 29 ATOM 29 C LIG 1 -5.093 -0.925 -0.549 0.00 0.00 -0.008 A ATOM 30 C LIG 1 -4.742 -0.981 -1.898 0.00 0.00 +0.116 A ATOM 31 N LIG 1 -4.720 -2.114 -2.638 0.00 0.00 -0.263 NA ATOM 32 C LIG 1 -5.069 -3.256 -2.012 0.00 0.00 +0.111 A ATOM 33 C LIG 1 -5.437 -3.318 -0.679 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -5.448 -2.138 0.058 0.00 0.00 +0.008 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -5.813 1.549 -0.431 0.00 0.00 -0.008 A ATOM 36 C LIG 1 -5.437 2.875 -0.215 0.00 0.00 +0.116 A ATOM 37 N LIG 1 -6.063 3.954 -0.746 0.00 0.00 -0.263 NA ATOM 38 C LIG 1 -7.143 3.714 -1.515 0.00 0.00 +0.111 A ATOM 39 C LIG 1 -7.633 2.446 -1.767 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -6.967 1.357 -1.208 0.00 0.00 +0.008 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 6