REMARK Name = BDB010912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.160 -1.430 0.848 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.694 -0.258 0.265 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.517 0.773 0.672 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -2.388 0.177 1.571 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -3.344 0.829 2.249 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -3.379 2.131 1.972 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.597 2.815 1.104 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.650 2.134 0.418 0.00 0.00 +0.101 A ATOM 9 N LIG 1 -2.167 -1.160 1.662 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.395 2.949 2.673 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.470 4.264 2.406 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.902 4.786 1.760 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.458 4.760 3.161 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.824 5.924 3.187 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.994 3.736 3.902 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.262 2.556 3.549 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.883 2.909 -0.546 0.00 0.00 +0.004 A ATOM 18 C LIG 1 0.096 3.817 -0.115 0.00 0.00 +0.030 A ATOM 19 C LIG 1 0.821 4.567 -1.041 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 2.039 5.650 -0.493 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 0.571 4.440 -2.405 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -0.415 3.562 -2.848 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.141 2.806 -1.924 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.602 -2.816 0.564 0.00 0.00 +0.214 C BRANCH 24 25 ATOM 25 C LIG 1 -1.245 -3.441 -0.664 0.00 0.00 -0.012 A ATOM 26 C LIG 1 -0.468 -3.790 -1.780 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -1.063 -4.360 -2.908 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.437 -4.592 -2.932 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.219 -4.260 -1.828 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.627 -3.691 -0.700 0.00 0.00 +0.006 A ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 0.016 -4.734 1.835 0.00 0.00 +0.195 C ATOM 32 O LIG 1 -0.851 -3.615 1.727 0.00 0.00 -0.367 OA ENDBRANCH 24 32 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 0.447 -0.149 -0.629 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 1.712 0.454 0.016 0.00 0.00 +0.009 C ATOM 35 C LIG 1 2.721 0.808 -1.098 0.00 0.00 +0.005 C ATOM 36 C LIG 1 4.154 0.819 -0.584 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.583 -0.578 -0.101 0.00 0.00 -0.014 C ATOM 38 C LIG 1 5.760 -0.461 0.869 0.00 0.00 +0.007 C ATOM 39 C LIG 1 3.417 -1.369 0.522 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.345 -0.448 1.096 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7