REMARK Name = BDB055996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.090 -1.393 0.322 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.242 0.049 0.390 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 0.547 0.303 1.333 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.640 0.563 0.263 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.170 -2.203 -0.082 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 1.960 -1.433 -1.001 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 1.639 -0.507 -0.874 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.082 -2.666 1.065 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 2.502 -1.632 2.124 0.00 0.00 +0.078 C BRANCH 9 10 ATOM 10 C LIG 1 3.227 -0.357 1.667 0.00 0.00 +0.220 C ATOM 11 N LIG 1 3.972 -0.471 0.516 0.00 0.00 -0.285 N ATOM 12 H LIG 1 3.689 -1.206 -0.128 0.00 0.00 +0.155 HD ATOM 13 O LIG 1 3.151 0.649 2.374 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 4.864 0.479 -0.022 0.00 0.00 +0.033 A ATOM 15 C LIG 1 5.313 0.268 -1.331 0.00 0.00 +0.023 A ATOM 16 C LIG 1 6.210 1.156 -1.931 0.00 0.00 +0.005 A ATOM 17 C LIG 1 6.670 2.276 -1.233 0.00 0.00 -0.050 A ATOM 18 C LIG 1 7.657 3.214 -1.861 0.00 0.00 +0.044 C ATOM 19 C LIG 1 6.239 2.475 0.082 0.00 0.00 +0.005 A ATOM 20 C LIG 1 5.341 1.585 0.682 0.00 0.00 +0.023 A ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 21 C LIG 1 4.646 -2.909 2.840 0.00 0.00 +0.004 C ATOM 22 C LIG 1 3.321 -2.285 3.262 0.00 0.00 +0.009 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 -1.215 -1.588 -0.745 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 N LIG 1 -2.374 -0.697 -0.536 0.00 0.00 -0.286 NA ATOM 25 C LIG 1 -3.212 -0.423 -1.738 0.00 0.00 +0.033 C ATOM 26 C LIG 1 -3.281 -1.591 -2.748 0.00 0.00 +0.029 C ATOM 27 C LIG 1 -2.578 0.800 -2.435 0.00 0.00 +0.029 C ATOM 28 C LIG 1 -4.693 -0.059 -1.371 0.00 0.00 +0.135 C ATOM 29 N LIG 1 -4.821 0.609 -0.081 0.00 0.00 -0.267 N ATOM 30 C LIG 1 -4.130 0.076 1.010 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -4.229 0.473 2.170 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 -3.184 -1.073 0.639 0.00 0.00 +0.181 C BRANCH 29 33 ATOM 33 C LIG 1 -5.906 1.509 0.095 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -7.000 1.258 0.944 0.00 0.00 +0.062 A ATOM 35 CL LIG 1 -7.247 -0.269 1.724 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -8.013 2.213 1.083 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -7.954 3.413 0.373 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -6.890 3.656 -0.491 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -5.875 2.708 -0.634 0.00 0.00 +0.025 A ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11