REMARK Name = BDB012702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.674 -0.415 0.652 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -1.416 -1.717 1.184 0.00 0.00 +0.044 A ATOM 3 C LIG 1 -0.045 -1.747 1.437 0.00 0.00 +0.071 A ATOM 4 C LIG 1 0.606 -2.874 1.963 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -0.179 -3.996 2.241 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.547 -3.981 1.998 0.00 0.00 +0.124 A ATOM 7 F LIG 1 -2.270 -5.075 2.276 0.00 0.00 -0.205 F ATOM 8 N LIG 1 0.407 -0.508 1.059 0.00 0.00 -0.261 N ATOM 9 C LIG 1 -2.188 -2.860 1.473 0.00 0.00 +0.051 A ATOM 10 N LIG 1 -0.552 0.303 0.578 0.00 0.00 -0.155 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -2.921 -0.030 0.286 0.00 0.00 -0.296 N ATOM 12 H LIG 1 -3.670 -0.715 0.413 0.00 0.00 +0.154 HD BRANCH 11 14 ATOM 13 C LIG 1 -4.783 1.345 -0.567 0.00 0.00 +0.083 A ATOM 14 C LIG 1 -3.414 1.181 -0.258 0.00 0.00 +0.065 A ATOM 15 C LIG 1 -2.609 2.287 -0.529 0.00 0.00 +0.134 A ATOM 16 N LIG 1 -3.042 3.466 -1.052 0.00 0.00 -0.261 NA ATOM 17 C LIG 1 -4.353 3.569 -1.328 0.00 0.00 +0.111 A ATOM 18 C LIG 1 -5.255 2.550 -1.107 0.00 0.00 +0.036 A BRANCH 13 20 ATOM 19 O LIG 1 -5.448 -0.858 0.143 0.00 0.00 -0.245 OA ATOM 20 C LIG 1 -5.738 0.233 -0.321 0.00 0.00 +0.339 C BRANCH 20 21 ATOM 21 O LIG 1 -7.005 0.527 -0.661 0.00 0.00 -0.477 OA ATOM 22 H LIG 1 -7.512 -0.284 -0.446 0.00 0.00 +0.295 HD ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 8 23 ATOM 23 C LIG 1 1.773 -0.019 1.120 0.00 0.00 +0.159 C BRANCH 23 24 ATOM 24 C LIG 1 2.508 -0.259 -0.202 0.00 0.00 +0.107 C BRANCH 24 25 ATOM 25 N LIG 1 3.930 0.113 -0.138 0.00 0.00 -0.301 NA ATOM 26 C LIG 1 4.145 1.558 -0.009 0.00 0.00 +0.084 C ATOM 27 C LIG 1 5.606 1.735 -0.398 0.00 0.00 +0.017 C ATOM 28 C LIG 1 5.945 0.515 -1.247 0.00 0.00 +0.017 C ATOM 29 C LIG 1 4.641 -0.256 -1.365 0.00 0.00 +0.084 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 8 23 TORSDOF 7