REMARK Name = BDB010021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.616 -1.184 0.039 0.00 0.00 -0.315 N ATOM 2 C LIG 1 0.633 -1.769 0.072 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.431 -3.020 -0.483 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.386 -3.950 -0.614 0.00 0.00 -0.200 NA ATOM 5 C LIG 1 2.567 -3.543 -0.130 0.00 0.00 +0.242 A ATOM 6 N LIG 1 2.857 -2.343 0.423 0.00 0.00 -0.205 NA ATOM 7 N LIG 1 -0.865 -3.193 -0.870 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 1.896 -1.404 0.527 0.00 0.00 +0.149 A ATOM 9 C LIG 1 -1.492 -2.073 -0.565 0.00 0.00 +0.144 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -2.926 -1.853 -0.772 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -3.841 -2.778 -0.250 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -5.222 -2.603 -0.419 0.00 0.00 -0.050 A ATOM 13 C LIG 1 -6.187 -3.584 0.179 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -5.685 -1.478 -1.109 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -4.783 -0.564 -1.653 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.409 -0.755 -1.493 0.00 0.00 +0.011 A ENDBRANCH 9 10 BRANCH 5 17 ATOM 17 C LIG 1 3.721 -4.509 -0.215 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.871 -4.308 0.143 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 3.387 -5.704 -0.755 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.222 -6.214 -0.744 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 5 17 BRANCH 8 21 ATOM 21 N LIG 1 2.181 -0.162 1.072 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.635 0.596 0.680 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.582 0.196 1.315 0.00 0.00 +0.072 C ATOM 24 C LIG 1 3.586 1.311 2.365 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 4.279 0.605 0.011 0.00 0.00 +0.009 C ATOM 26 C LIG 1 5.684 1.275 0.042 0.00 0.00 +0.005 C ATOM 27 C LIG 1 5.269 2.028 -1.239 0.00 0.00 +0.001 C ATOM 28 C LIG 1 3.804 1.854 -0.785 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 1 29 ATOM 29 C LIG 1 -0.988 0.071 0.681 0.00 0.00 +0.162 C BRANCH 29 31 ATOM 30 C LIG 1 -1.004 2.568 0.432 0.00 0.00 +0.125 A ATOM 31 C LIG 1 -0.709 1.316 -0.138 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -0.169 1.292 -1.436 0.00 0.00 +0.009 A ATOM 33 C LIG 1 0.093 2.478 -2.125 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -0.165 3.707 -1.526 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -0.706 3.753 -0.244 0.00 0.00 +0.046 A BRANCH 30 36 ATOM 36 O LIG 1 -1.511 2.582 1.707 0.00 0.00 -0.492 OA BRANCH 36 38 ATOM 37 C LIG 1 -3.923 2.403 1.494 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -2.745 3.297 1.846 0.00 0.00 +0.225 C ENDBRANCH 36 38 ENDBRANCH 30 36 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 10