REMARK Name = BDB005462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.830 0.073 0.685 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.835 -0.558 -0.080 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.349 -0.125 0.435 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.806 -0.302 0.258 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.303 0.487 1.436 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.244 1.098 2.168 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.285 1.795 3.167 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.044 0.667 1.496 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.290 0.784 1.672 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.684 0.555 1.799 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.154 1.498 2.729 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -5.510 1.563 3.074 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -6.042 2.744 4.209 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.416 0.684 2.496 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.718 0.727 2.811 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.981 -0.260 1.578 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.625 -0.323 1.234 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.322 0.240 -1.066 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.002 -0.610 -1.957 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.487 -0.127 -3.175 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.298 1.210 -3.516 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.891 1.801 -5.018 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.629 2.069 -2.649 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.145 1.588 -1.430 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.965 0.247 -0.650 0.00 0.00 +0.149 A ATOM 26 C LIG 1 3.282 -0.085 0.526 0.00 0.00 +0.062 A ATOM 27 C LIG 1 4.014 -0.530 1.637 0.00 0.00 +0.039 A ATOM 28 C LIG 1 5.392 -0.691 1.534 0.00 0.00 +0.056 A ATOM 29 N LIG 1 6.058 -0.430 0.385 0.00 0.00 -0.255 NA ATOM 30 C LIG 1 5.339 0.041 -0.664 0.00 0.00 +0.157 A BRANCH 25 32 ATOM 31 C LIG 1 3.953 1.435 -2.707 0.00 0.00 +0.277 C ATOM 32 O LIG 1 3.234 0.731 -1.699 0.00 0.00 -0.493 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 6.207 -1.164 2.711 0.00 0.00 +0.173 C BRANCH 33 34 ATOM 34 C LIG 1 6.484 -0.088 3.669 0.00 0.00 +0.069 C ATOM 35 N LIG 1 6.709 0.736 4.455 0.00 0.00 -0.196 NA ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 1.056 -1.572 -1.106 0.00 0.00 +0.083 C ATOM 37 C LIG 1 0.380 -2.902 -0.765 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.672 -1.101 -2.507 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7