REMARK Name = BDB049318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.349 -1.484 0.604 0.00 0.00 -0.284 NA ATOM 2 C LIG 1 -2.721 -0.859 0.772 0.00 0.00 +0.041 C ATOM 3 C LIG 1 -3.108 -1.093 2.275 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -3.197 -2.561 2.696 0.00 0.00 +0.002 C ATOM 5 C LIG 1 -3.756 -3.478 1.621 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -4.575 -2.736 0.582 0.00 0.00 +0.002 C ATOM 7 C LIG 1 -3.898 -1.498 -0.032 0.00 0.00 +0.024 C ATOM 8 C LIG 1 -2.494 0.700 0.425 0.00 0.00 +0.101 C ATOM 9 C LIG 1 -3.217 1.252 -0.809 0.00 0.00 -0.009 A ATOM 10 C LIG 1 -4.118 2.246 -0.420 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.920 2.937 -1.305 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.801 2.612 -2.653 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.895 1.630 -3.080 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -5.771 3.433 -3.814 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.051 2.444 0.944 0.00 0.00 -0.284 N ATOM 16 H LIG 1 -4.557 3.146 1.464 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -3.093 0.947 -2.157 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -3.087 1.643 1.530 0.00 0.00 +0.230 C ATOM 19 O LIG 1 -2.773 1.719 2.707 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -0.949 0.855 0.287 0.00 0.00 +0.069 C ATOM 21 C LIG 1 -0.417 -0.375 1.033 0.00 0.00 +0.152 C ENDROOT BRANCH 20 22 ATOM 22 C LIG 1 -0.337 2.199 0.648 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -0.145 3.158 -0.360 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -0.488 2.850 -1.622 0.00 0.00 -0.204 F ATOM 25 C LIG 1 0.419 4.404 -0.085 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 0.656 5.555 -1.343 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 0.806 4.719 1.214 0.00 0.00 +0.023 A ATOM 28 C LIG 1 0.627 3.782 2.231 0.00 0.00 +0.002 A ATOM 29 C LIG 1 0.064 2.533 1.951 0.00 0.00 +0.007 A ENDBRANCH 20 22 BRANCH 21 30 ATOM 30 C LIG 1 1.083 -0.747 0.914 0.00 0.00 +0.231 C ATOM 31 N LIG 1 1.815 -0.094 -0.059 0.00 0.00 -0.308 N ATOM 32 H LIG 1 1.319 0.456 -0.745 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 1.583 -1.595 1.653 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 3.230 -0.344 -0.341 0.00 0.00 +0.035 C ATOM 35 C LIG 1 4.134 -0.083 0.887 0.00 0.00 +0.027 C ATOM 36 C LIG 1 5.613 -0.316 0.542 0.00 0.00 +0.020 C ATOM 37 C LIG 1 5.778 -0.694 -0.944 0.00 0.00 +0.068 C ATOM 38 C LIG 1 4.957 -1.984 -1.195 0.00 0.00 +0.020 C ATOM 39 C LIG 1 5.166 0.422 -1.812 0.00 0.00 +0.020 C ATOM 40 C LIG 1 3.477 -1.781 -0.845 0.00 0.00 +0.027 C ATOM 41 C LIG 1 3.687 0.626 -1.463 0.00 0.00 +0.027 C BRANCH 37 42 ATOM 42 C LIG 1 7.244 -0.928 -1.308 0.00 0.00 +0.311 C ATOM 43 O LIG 1 7.680 -1.971 -1.774 0.00 0.00 -0.250 OA BRANCH 42 44 ATOM 44 O LIG 1 8.052 0.133 -1.091 0.00 0.00 -0.480 OA ATOM 45 H LIG 1 7.617 0.922 -0.722 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 37 42 ENDBRANCH 31 34 ENDBRANCH 21 30 BRANCH 1 47 ATOM 46 C LIG 1 -1.315 -3.480 -0.922 0.00 0.00 +0.020 C ATOM 47 C LIG 1 -1.014 -1.998 -0.738 0.00 0.00 +0.082 C ENDBRANCH 1 47 TORSDOF 6