REMARK Name = BDB052770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.834 1.986 2.719 0.00 0.00 +0.033 C ATOM 2 C LIG 1 -1.782 2.765 1.748 0.00 0.00 +0.096 C ATOM 3 C LIG 1 -1.889 4.254 2.114 0.00 0.00 +0.094 C ATOM 4 N LIG 1 -0.577 4.820 2.416 0.00 0.00 -0.315 NA ATOM 5 H LIG 1 0.068 4.582 1.663 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -0.067 4.269 3.671 0.00 0.00 +0.081 C ATOM 7 C LIG 1 -0.508 2.831 3.967 0.00 0.00 +0.024 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 2.478 0.258 0.461 0.00 0.00 +0.121 A ATOM 9 C LIG 1 2.735 1.235 1.417 0.00 0.00 +0.046 A ATOM 10 C LIG 1 1.688 1.798 2.161 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.362 1.401 1.963 0.00 0.00 -0.043 A ATOM 12 C LIG 1 0.123 0.393 1.015 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.164 -0.161 0.267 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 3.406 -0.348 -0.340 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 4.780 -0.097 -0.033 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 5.668 -0.875 -1.006 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 5.553 -2.283 -0.743 0.00 0.00 -0.486 OA BRANCH 17 23 ATOM 18 C LIG 1 10.538 -5.027 -0.772 0.00 0.00 +0.044 C ATOM 19 C LIG 1 9.240 -4.273 -0.767 0.00 0.00 -0.047 A ATOM 20 C LIG 1 8.636 -3.904 -1.976 0.00 0.00 +0.027 A ATOM 21 C LIG 1 7.407 -3.235 -1.982 0.00 0.00 +0.084 A ATOM 22 CL LIG 1 6.715 -2.846 -3.518 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 6.772 -2.913 -0.777 0.00 0.00 +0.157 A ATOM 24 C LIG 1 7.358 -3.314 0.430 0.00 0.00 +0.084 A ATOM 25 CL LIG 1 6.611 -2.980 1.947 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 8.584 -3.988 0.435 0.00 0.00 +0.027 A ENDBRANCH 17 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 -3.206 2.194 1.792 0.00 0.00 +0.221 C ATOM 28 N LIG 1 -3.988 2.245 0.626 0.00 0.00 -0.294 N ATOM 29 O LIG 1 -3.635 1.773 2.872 0.00 0.00 -0.275 OA BRANCH 28 30 ATOM 30 C LIG 1 -5.379 1.792 0.596 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -5.893 0.616 1.379 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -6.356 2.006 1.716 0.00 0.00 +0.024 C ENDBRANCH 28 30 BRANCH 28 33 ATOM 33 C LIG 1 -3.454 2.679 -0.682 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -2.669 1.616 -1.428 0.00 0.00 -0.012 A ATOM 35 C LIG 1 -1.627 1.950 -2.307 0.00 0.00 +0.046 A ATOM 36 CL LIG 1 -1.141 3.587 -2.573 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 -0.942 0.959 -3.017 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -1.294 -0.384 -2.880 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -2.338 -0.748 -2.027 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -3.018 0.256 -1.316 0.00 0.00 +0.011 A BRANCH 39 41 ATOM 41 C LIG 1 -2.762 -2.189 -1.889 0.00 0.00 +0.139 C BRANCH 41 42 ATOM 42 N LIG 1 -3.951 -2.448 -2.677 0.00 0.00 -0.311 N ATOM 43 H LIG 1 -3.848 -2.419 -3.681 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -5.212 -2.400 -2.118 0.00 0.00 +0.222 C ATOM 45 O LIG 1 -5.400 -2.248 -0.920 0.00 0.00 -0.275 OA BRANCH 44 46 ATOM 46 C LIG 1 -6.308 -2.580 -3.126 0.00 0.00 +0.208 C BRANCH 46 47 ATOM 47 C LIG 1 -7.650 -2.327 -2.502 0.00 0.00 +0.398 C ATOM 48 F LIG 1 -7.760 -1.079 -2.006 0.00 0.00 -0.170 F ATOM 49 F LIG 1 -8.611 -2.451 -3.456 0.00 0.00 -0.170 F ATOM 50 F LIG 1 -7.951 -3.214 -1.534 0.00 0.00 -0.170 F ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 2 27 TORSDOF 14