REMARK Name = BDB005924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.627 -1.817 -0.321 0.00 0.00 +0.101 A ATOM 2 C LIG 1 -0.474 -1.368 0.331 0.00 0.00 +0.097 A ATOM 3 C LIG 1 -0.063 -1.946 1.530 0.00 0.00 +0.095 A ATOM 4 N LIG 1 1.104 -1.392 1.979 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 1.430 -0.483 1.093 0.00 0.00 +0.200 A ATOM 6 C LIG 1 -0.811 -2.961 2.127 0.00 0.00 +0.061 A ATOM 7 C LIG 1 -1.957 -3.339 1.452 0.00 0.00 +0.112 A ATOM 8 N LIG 1 0.464 -0.377 0.111 0.00 0.00 -0.310 N ATOM 9 N LIG 1 -2.353 -2.802 0.274 0.00 0.00 -0.241 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.522 0.326 1.101 0.00 0.00 -0.293 N ATOM 11 C LIG 1 3.773 -0.212 0.516 0.00 0.00 +0.105 C ATOM 12 C LIG 1 4.449 -1.212 1.463 0.00 0.00 +0.139 C ATOM 13 C LIG 1 5.607 -1.707 0.611 0.00 0.00 +0.033 C ATOM 14 C LIG 1 5.029 -1.773 -0.811 0.00 0.00 +0.004 C ATOM 15 O LIG 1 4.856 -0.559 2.664 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 3.677 -0.057 3.333 0.00 0.00 +0.179 C ATOM 17 C LIG 1 3.703 -0.993 -0.786 0.00 0.00 +0.025 C ATOM 18 C LIG 1 2.848 0.902 2.444 0.00 0.00 +0.136 C ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 -3.245 -0.516 -1.729 0.00 0.00 +0.128 A ATOM 20 C LIG 1 -2.116 -1.353 -1.612 0.00 0.00 +0.044 A ATOM 21 C LIG 1 -1.475 -1.772 -2.791 0.00 0.00 +0.035 A ATOM 22 C LIG 1 -1.927 -1.319 -4.021 0.00 0.00 +0.060 A ATOM 23 CL LIG 1 -1.145 -1.794 -5.471 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 -3.010 -0.463 -4.042 0.00 0.00 +0.133 A ATOM 25 N LIG 1 -3.665 -0.051 -2.931 0.00 0.00 -0.238 NA BRANCH 19 27 ATOM 26 C LIG 1 -5.133 0.658 -0.797 0.00 0.00 +0.127 C ATOM 27 N LIG 1 -3.912 -0.094 -0.561 0.00 0.00 -0.332 N ATOM 28 H LIG 1 -4.091 -0.925 0.008 0.00 0.00 +0.147 HD ENDBRANCH 19 27 ENDBRANCH 1 20 BRANCH 7 29 ATOM 29 C LIG 1 -2.855 -4.388 1.992 0.00 0.00 +0.201 A ATOM 30 N LIG 1 -2.467 -5.204 2.987 0.00 0.00 -0.270 N ATOM 31 H LIG 1 -1.588 -5.282 3.465 0.00 0.00 +0.174 HD ATOM 32 C LIG 1 -3.489 -6.042 3.220 0.00 0.00 +0.440 A ATOM 33 O LIG 1 -3.492 -6.943 4.043 0.00 0.00 -0.221 OA ATOM 34 O LIG 1 -4.521 -5.719 2.380 0.00 0.00 -0.295 OA ATOM 35 N LIG 1 -4.058 -4.627 1.581 0.00 0.00 -0.053 NA ENDBRANCH 7 29 BRANCH 8 36 ATOM 36 C LIG 1 0.435 0.648 -0.920 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 -0.534 1.807 -0.612 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -0.835 2.629 -1.883 0.00 0.00 +0.005 C ATOM 39 C LIG 1 0.029 3.883 -1.980 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -0.190 4.832 -0.788 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -1.206 5.926 -1.122 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -0.616 4.086 0.488 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -0.010 2.688 0.539 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 6