REMARK Name = BDB005343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.312 0.198 0.282 0.00 0.00 +0.207 C ATOM 2 N LIG 1 -1.811 -1.075 0.968 0.00 0.00 -0.240 N ATOM 3 C LIG 1 -0.780 -1.873 1.506 0.00 0.00 +0.273 C ATOM 4 O LIG 1 -0.862 -2.878 2.193 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 0.436 -1.250 1.052 0.00 0.00 +0.151 A ATOM 6 N LIG 1 1.753 -1.532 1.103 0.00 0.00 -0.222 NA ATOM 7 C LIG 1 2.332 -0.584 0.377 0.00 0.00 +0.149 A ATOM 8 N LIG 1 1.392 0.380 -0.042 0.00 0.00 -0.322 N ATOM 9 C LIG 1 0.177 -0.111 0.348 0.00 0.00 +0.091 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -3.178 -1.477 0.964 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.585 -2.772 0.566 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -2.648 -3.832 0.047 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -4.951 -3.116 0.619 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.913 -2.192 1.017 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.513 -0.916 1.380 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.687 0.241 1.877 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.164 -0.561 1.357 0.00 0.00 +0.043 A ENDBRANCH 2 10 BRANCH 1 18 ATOM 18 C LIG 1 -1.845 0.245 -1.179 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -2.846 1.113 -1.687 0.00 0.00 -0.043 A ATOM 20 C LIG 1 -3.547 2.202 -0.918 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.224 1.018 -3.049 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.675 0.062 -3.897 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.173 -0.021 -5.540 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -1.735 -0.826 -3.413 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.334 -0.737 -2.078 0.00 0.00 +0.008 A ENDBRANCH 1 18 BRANCH 7 26 ATOM 26 C LIG 1 3.766 -0.558 0.116 0.00 0.00 +0.097 A ATOM 27 C LIG 1 4.341 -0.593 -1.144 0.00 0.00 +0.231 A ATOM 28 N LIG 1 5.670 -0.566 -1.366 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 6.449 -0.545 -0.277 0.00 0.00 +0.321 A ATOM 30 N LIG 1 6.012 -0.541 0.992 0.00 0.00 -0.202 NA ATOM 31 C LIG 1 4.672 -0.564 1.155 0.00 0.00 +0.133 A BRANCH 27 32 ATOM 32 O LIG 1 3.488 -0.641 -2.235 0.00 0.00 -0.479 OA ATOM 33 C LIG 1 4.165 -0.801 -3.478 0.00 0.00 +0.279 C ENDBRANCH 27 32 BRANCH 29 34 ATOM 34 O LIG 1 7.800 -0.512 -0.541 0.00 0.00 -0.466 OA ATOM 35 C LIG 1 8.598 -0.582 0.633 0.00 0.00 +0.280 C ENDBRANCH 29 34 ENDBRANCH 7 26 BRANCH 8 36 ATOM 36 C LIG 1 1.750 1.667 -0.638 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.988 2.733 0.433 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.832 2.160 -1.752 0.00 0.00 +0.030 C ENDBRANCH 8 36 BRANCH 1 39 ATOM 39 C LIG 1 -1.454 1.466 1.181 0.00 0.00 +0.342 C ATOM 40 O LIG 1 -1.292 2.624 0.810 0.00 0.00 -0.248 OA BRANCH 39 41 ATOM 41 O LIG 1 -1.673 1.134 2.491 0.00 0.00 -0.463 OA BRANCH 41 43 ATOM 42 C LIG 1 -2.036 1.698 4.781 0.00 0.00 +0.048 C ATOM 43 C LIG 1 -1.739 2.242 3.397 0.00 0.00 +0.229 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 9