REMARK Name = BDB044793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.436 -0.826 -1.222 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.764 -1.543 -0.565 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.886 -0.480 -0.627 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.068 -0.732 0.291 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.240 -0.805 -0.466 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.484 -1.036 0.083 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.543 -1.220 1.462 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.379 -1.185 2.246 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.063 -1.515 2.215 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.952 -0.658 -1.810 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.621 -0.711 -2.565 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.130 -0.948 1.659 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.593 -0.504 -2.023 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.067 -0.383 -3.120 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.096 0.877 -0.454 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.884 2.110 -0.983 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -1.155 3.456 -1.005 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -0.476 3.910 0.282 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -1.223 3.560 1.564 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -1.396 2.066 1.865 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -0.562 1.117 0.998 0.00 0.00 +0.023 C ATOM 22 N LIG 1 0.112 0.645 -1.310 0.00 0.00 -0.298 NA ATOM 23 H LIG 1 -0.170 0.808 -2.287 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 24 ATOM 24 C LIG 1 -1.106 -2.934 -1.080 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -1.542 -3.912 -0.168 0.00 0.00 +0.145 A ATOM 26 F LIG 1 -1.635 -3.597 1.134 0.00 0.00 -0.204 F ATOM 27 C LIG 1 -1.883 -5.199 -0.586 0.00 0.00 +0.076 A ATOM 28 CL LIG 1 -2.425 -6.375 0.549 0.00 0.00 -0.081 Cl ATOM 29 C LIG 1 -1.794 -5.540 -1.932 0.00 0.00 +0.023 A ATOM 30 C LIG 1 -1.365 -4.588 -2.855 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -1.025 -3.297 -2.433 0.00 0.00 +0.007 A ENDBRANCH 2 24 BRANCH 1 33 ATOM 32 O LIG 1 1.991 -2.030 0.231 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 1.738 -1.020 -0.415 0.00 0.00 +0.231 C ATOM 34 N LIG 1 2.614 0.040 -0.553 0.00 0.00 -0.311 N ATOM 35 H LIG 1 2.156 0.889 -0.886 0.00 0.00 +0.149 HD BRANCH 34 36 ATOM 36 C LIG 1 3.822 0.150 0.243 0.00 0.00 +0.073 C ATOM 37 C LIG 1 3.499 0.642 1.661 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.763 0.827 2.493 0.00 0.00 +0.033 C ATOM 39 C LIG 1 5.764 1.748 1.798 0.00 0.00 +0.115 C ATOM 40 C LIG 1 6.089 1.263 0.387 0.00 0.00 +0.033 C ATOM 41 C LIG 1 4.825 1.080 -0.448 0.00 0.00 +0.025 C BRANCH 39 42 ATOM 42 O LIG 1 6.960 1.822 2.564 0.00 0.00 -0.392 OA ATOM 43 H LIG 1 7.330 0.925 2.635 0.00 0.00 +0.210 HD ENDBRANCH 39 42 ENDBRANCH 34 36 ENDBRANCH 1 33 TORSDOF 4