REMARK Name = BDB010911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.470 0.603 -0.499 0.00 0.00 -0.318 N ATOM 2 C LIG 1 -1.401 -0.402 -0.329 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -2.417 0.209 0.389 0.00 0.00 +0.183 A ATOM 4 N LIG 1 -3.517 -0.412 0.843 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -3.534 -1.714 0.531 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -2.621 -2.401 -0.177 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -2.182 1.535 0.567 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.533 -1.750 -0.649 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -1.024 1.787 -0.017 0.00 0.00 +0.184 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.708 -2.466 1.030 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -5.652 -1.818 1.733 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.669 -0.842 1.979 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.585 -2.722 2.058 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.600 -2.506 2.700 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.206 -3.939 1.548 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.959 -3.725 0.875 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.629 -2.541 -1.475 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -0.470 -2.268 -2.843 0.00 0.00 +0.030 A ATOM 19 C LIG 1 0.388 -3.044 -3.624 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 0.588 -2.673 -5.292 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 1.085 -4.112 -3.065 0.00 0.00 +0.020 A ATOM 22 C LIG 1 0.916 -4.414 -1.715 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.061 -3.637 -0.929 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 C LIG 1 -0.428 3.121 -0.079 0.00 0.00 +0.228 C ATOM 25 O LIG 1 0.705 3.326 -0.518 0.00 0.00 -0.283 OA BRANCH 24 26 ATOM 26 C LIG 1 -1.181 4.314 0.412 0.00 0.00 +0.025 A ATOM 27 C LIG 1 -0.449 5.372 0.972 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -1.099 6.521 1.426 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -2.484 6.626 1.314 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.219 5.588 0.744 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -2.571 4.437 0.287 0.00 0.00 +0.012 A ENDBRANCH 24 26 ENDBRANCH 9 24 BRANCH 1 32 ATOM 32 C LIG 1 0.872 0.484 -1.050 0.00 0.00 +0.127 C BRANCH 32 37 ATOM 33 C LIG 1 5.307 -1.579 1.537 0.00 0.00 +0.007 C ATOM 34 C LIG 1 4.522 -1.172 0.289 0.00 0.00 -0.014 C ATOM 35 C LIG 1 4.526 0.359 0.136 0.00 0.00 +0.003 C ATOM 36 C LIG 1 3.338 0.834 -0.692 0.00 0.00 +0.005 C ATOM 37 C LIG 1 1.998 0.522 0.007 0.00 0.00 +0.009 C ATOM 38 C LIG 1 2.075 -0.768 0.850 0.00 0.00 +0.005 C ATOM 39 C LIG 1 3.099 -1.757 0.302 0.00 0.00 +0.003 C ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 6