REMARK Name = BDB044795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.359 -1.817 0.525 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.988 -1.118 0.774 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.597 -1.076 -0.638 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.755 -0.119 -0.820 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.850 -0.813 -1.339 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.066 -0.215 -1.597 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.181 1.140 -1.294 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.104 1.856 -0.745 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.677 1.946 -1.576 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.534 -2.150 -1.501 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.162 -2.869 -1.831 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.881 1.223 -0.498 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.241 -2.422 -1.080 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.714 -3.523 -1.103 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.372 -0.764 -1.498 0.00 0.00 +0.038 C ATOM 16 C LIG 1 0.060 0.681 -1.936 0.00 0.00 +0.023 C ATOM 17 C LIG 1 0.625 0.073 -3.237 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -0.313 -1.131 -3.013 0.00 0.00 +0.023 C ATOM 19 N LIG 1 0.827 -1.344 -0.822 0.00 0.00 -0.298 NA ATOM 20 H LIG 1 1.243 -2.150 -1.296 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 21 ATOM 21 C LIG 1 -1.867 -1.688 1.872 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -2.599 -0.809 2.687 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -2.486 0.514 2.486 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -3.436 -1.279 3.700 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -4.329 -0.179 4.680 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -3.557 -2.648 3.923 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.837 -3.538 3.128 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -2.000 -3.065 2.112 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 1 30 ATOM 29 O LIG 1 1.633 -2.140 2.567 0.00 0.00 -0.274 OA ATOM 30 C LIG 1 1.399 -1.437 1.589 0.00 0.00 +0.231 C ATOM 31 N LIG 1 1.993 -0.217 1.367 0.00 0.00 -0.313 N ATOM 32 H LIG 1 1.951 0.111 0.403 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 3.124 0.246 2.144 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 C LIG 1 3.463 1.707 1.800 0.00 0.00 +0.103 C BRANCH 34 35 ATOM 35 N LIG 1 3.502 1.971 0.343 0.00 0.00 -0.297 NA ATOM 36 C LIG 1 3.574 3.426 0.088 0.00 0.00 +0.112 C ATOM 37 C LIG 1 3.658 3.726 -1.416 0.00 0.00 +0.175 C ATOM 38 O LIG 1 4.796 3.086 -2.008 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 4.719 1.669 -1.807 0.00 0.00 +0.175 C ATOM 40 C LIG 1 4.658 1.319 -0.311 0.00 0.00 +0.112 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 1 30 TORSDOF 5