REMARK Name = BDB006221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.789 -0.057 -0.217 0.00 0.00 -0.232 N ATOM 2 C LIG 1 0.777 0.211 0.725 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.343 0.436 -0.051 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.788 0.764 0.009 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.109 1.039 -1.437 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.953 0.899 -2.264 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.828 1.067 -3.465 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.108 0.524 -1.356 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.416 0.341 -1.477 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.380 1.437 -1.867 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.384 1.710 -1.009 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.649 2.107 -1.416 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.653 2.376 -0.397 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -5.989 2.266 -2.762 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.098 2.633 -3.144 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -4.892 1.950 -3.727 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -5.227 2.081 -5.412 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -3.687 1.564 -3.285 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.475 -0.468 0.586 0.00 0.00 -0.019 A ATOM 20 C LIG 1 -3.051 -0.461 1.882 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -3.050 0.757 2.768 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -3.683 -1.623 2.366 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -3.740 -2.781 1.593 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -4.511 -4.187 2.214 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -3.178 -2.803 0.325 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.554 -1.658 -0.174 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 27 C LIG 1 5.455 -0.388 -0.587 0.00 0.00 +0.039 A ATOM 28 C LIG 1 4.145 0.080 -0.715 0.00 0.00 +0.044 A ATOM 29 C LIG 1 3.094 -0.580 -0.052 0.00 0.00 +0.108 A ATOM 30 C LIG 1 3.331 -1.760 0.671 0.00 0.00 +0.145 A ATOM 31 C LIG 1 4.652 -2.196 0.824 0.00 0.00 +0.048 A ATOM 32 C LIG 1 5.706 -1.509 0.211 0.00 0.00 +0.017 A BRANCH 27 36 ATOM 33 C LIG 1 7.384 1.566 -3.189 0.00 0.00 +0.128 C ATOM 34 N LIG 1 6.323 0.979 -2.410 0.00 0.00 -0.314 N ATOM 35 H LIG 1 5.437 0.819 -2.872 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 6.604 0.287 -1.250 0.00 0.00 +0.244 C ATOM 37 O LIG 1 7.730 0.183 -0.776 0.00 0.00 -0.270 OA ENDBRANCH 27 36 BRANCH 30 38 ATOM 38 O LIG 1 2.241 -2.454 1.115 0.00 0.00 -0.493 OA ATOM 39 C LIG 1 2.448 -3.787 1.570 0.00 0.00 +0.277 C ENDBRANCH 30 38 ENDBRANCH 1 29 BRANCH 2 40 ATOM 40 C LIG 1 0.924 0.386 2.216 0.00 0.00 +0.032 C ATOM 41 C LIG 1 0.593 -0.856 3.035 0.00 0.00 +0.014 C ATOM 42 C LIG 1 2.241 1.022 2.657 0.00 0.00 +0.014 C ENDBRANCH 2 40 TORSDOF 6