REMARK Name = BDB060330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.107 -0.886 2.275 0.00 0.00 +0.080 C ATOM 2 C LIG 1 -0.587 -0.002 3.327 0.00 0.00 +0.028 C ATOM 3 C LIG 1 -1.671 0.783 2.587 0.00 0.00 +0.039 C ATOM 4 C LIG 1 -1.905 -0.044 1.356 0.00 0.00 -0.026 C ATOM 5 C LIG 1 -0.921 -0.939 1.183 0.00 0.00 -0.003 C ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -3.043 0.165 0.491 0.00 0.00 +0.046 A ATOM 7 N LIG 1 -3.409 1.461 0.237 0.00 0.00 -0.322 N ATOM 8 H LIG 1 -2.875 2.226 0.628 0.00 0.00 +0.169 HD ATOM 9 C LIG 1 -4.449 1.840 -0.577 0.00 0.00 +0.257 A ATOM 10 O LIG 1 -4.717 3.021 -0.769 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -5.231 0.749 -1.205 0.00 0.00 +0.051 A ATOM 12 C LIG 1 -4.900 -0.591 -0.919 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -5.679 -1.626 -1.484 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -6.680 -1.288 -2.407 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -6.980 0.044 -2.675 0.00 0.00 +0.126 A ATOM 16 F LIG 1 -7.968 0.334 -3.533 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -6.276 1.071 -2.073 0.00 0.00 +0.052 A ATOM 18 C LIG 1 -3.742 -0.849 -0.046 0.00 0.00 +0.036 A BRANCH 13 19 ATOM 19 N LIG 1 -5.366 -2.988 -1.312 0.00 0.00 -0.357 N ATOM 20 H LIG 1 -6.128 -3.616 -1.557 0.00 0.00 +0.142 HD ATOM 21 H LIG 1 -4.996 -3.209 -0.394 0.00 0.00 +0.142 HD ENDBRANCH 13 19 ENDBRANCH 4 6 BRANCH 1 25 ATOM 22 N LIG 1 3.238 0.364 -0.402 0.00 0.00 -0.325 N ATOM 23 C LIG 1 2.468 -0.896 -0.417 0.00 0.00 +0.120 C ATOM 24 C LIG 1 2.157 -1.396 1.012 0.00 0.00 +0.104 C ATOM 25 N LIG 1 1.432 -0.423 1.863 0.00 0.00 -0.293 NA ATOM 26 C LIG 1 1.505 0.948 1.321 0.00 0.00 +0.104 C ATOM 27 C LIG 1 2.890 1.280 0.715 0.00 0.00 +0.120 C BRANCH 22 32 ATOM 28 C LIG 1 7.376 0.454 -1.345 0.00 0.00 +0.055 A ATOM 29 C LIG 1 6.807 -0.735 -0.895 0.00 0.00 +0.059 A ATOM 30 C LIG 1 5.448 -0.781 -0.576 0.00 0.00 +0.146 A ATOM 31 F LIG 1 4.973 -1.947 -0.111 0.00 0.00 -0.204 F ATOM 32 C LIG 1 4.611 0.345 -0.695 0.00 0.00 +0.066 A ATOM 33 C LIG 1 5.216 1.531 -1.148 0.00 0.00 +0.027 A ATOM 34 C LIG 1 6.577 1.591 -1.470 0.00 0.00 +0.021 A BRANCH 28 36 ATOM 35 N LIG 1 9.896 0.558 -1.948 0.00 0.00 -0.191 NA ATOM 36 C LIG 1 8.768 0.509 -1.679 0.00 0.00 +0.099 C ENDBRANCH 28 36 ENDBRANCH 22 32 ENDBRANCH 1 25 TORSDOF 5