REMARK Name = BDB045417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.053 -2.173 -1.201 0.00 0.00 +0.052 C ATOM 2 C LIG 1 -3.242 -1.487 -0.476 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -3.369 -1.916 1.006 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -3.262 -3.361 1.234 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 -3.304 -3.551 2.235 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -2.033 -3.903 0.672 0.00 0.00 +0.081 C ATOM 7 C LIG 1 -1.987 -3.669 -0.834 0.00 0.00 +0.026 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.795 -0.320 -0.899 0.00 0.00 +0.215 A ATOM 9 N LIG 1 0.859 0.031 0.002 0.00 0.00 -0.221 NA ATOM 10 C LIG 1 -0.355 -0.560 -0.112 0.00 0.00 +0.118 A ATOM 11 C LIG 1 -0.691 -1.504 -1.077 0.00 0.00 -0.023 A ATOM 12 C LIG 1 0.317 -1.833 -1.994 0.00 0.00 +0.010 A ATOM 13 C LIG 1 1.573 -1.238 -1.907 0.00 0.00 +0.067 A BRANCH 8 14 ATOM 14 O LIG 1 3.057 0.233 -0.844 0.00 0.00 -0.476 OA BRANCH 14 15 ATOM 15 C LIG 1 3.278 1.139 0.242 0.00 0.00 +0.233 C BRANCH 15 16 ATOM 16 C LIG 1 3.664 0.402 1.527 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 4.932 -0.430 1.362 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 O LIG 1 6.034 0.444 1.122 0.00 0.00 -0.375 OA BRANCH 18 19 ATOM 19 C LIG 1 7.238 -0.281 0.866 0.00 0.00 +0.195 C BRANCH 19 23 ATOM 20 C LIG 1 10.572 2.387 0.207 0.00 0.00 +0.000 A ATOM 21 C LIG 1 9.296 2.753 -0.218 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.214 1.897 -0.001 0.00 0.00 +0.006 A ATOM 23 C LIG 1 8.391 0.670 0.657 0.00 0.00 -0.022 A ATOM 24 C LIG 1 9.683 0.309 1.067 0.00 0.00 +0.006 A ATOM 25 C LIG 1 10.766 1.165 0.849 0.00 0.00 +0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 26 ATOM 26 O LIG 1 -4.475 -1.843 -1.138 0.00 0.00 -0.370 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.845 -0.952 -2.192 0.00 0.00 +0.195 C BRANCH 27 28 ATOM 28 C LIG 1 -5.499 0.299 -1.657 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -6.467 0.221 -0.643 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -7.093 1.373 -0.142 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -6.750 2.634 -0.677 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -7.376 3.787 -0.174 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -8.329 3.696 0.842 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -8.668 2.454 1.368 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.792 2.707 -1.700 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -8.055 1.299 0.879 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -5.176 1.551 -2.187 0.00 0.00 +0.006 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 11