REMARK Name = BDB029186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.000 1.530 1.386 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.763 0.482 1.827 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.722 0.222 0.873 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.648 -0.865 1.113 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -5.435 -1.502 2.342 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -4.414 -1.122 3.203 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -6.307 -2.604 2.686 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.524 -1.190 0.316 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.538 1.144 -0.193 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -3.559 -0.162 3.000 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.462 1.941 0.159 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.283 1.317 -1.426 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.642 1.330 -2.669 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.310 1.181 -2.752 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.375 1.492 -3.841 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -4.734 1.512 -5.020 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.761 1.641 -3.799 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.419 1.609 -2.564 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -6.677 1.464 -1.382 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -8.891 1.730 -2.439 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -9.418 2.256 -1.470 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -9.638 1.205 -3.461 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -9.262 0.426 -3.995 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -10.630 1.144 -3.255 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.416 1.836 -4.988 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.323 2.151 -4.806 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.905 2.134 2.123 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.565 0.133 2.470 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.429 -0.193 2.912 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.595 1.400 1.912 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.336 1.952 1.329 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 2.765 -1.494 1.880 0.00 0.00 +0.123 A ATOM 33 N LIG 1 2.577 -2.684 2.493 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 1.390 -2.923 3.093 0.00 0.00 +0.134 A ATOM 35 C LIG 1 0.339 -2.025 3.110 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -1.119 -2.458 3.921 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 0.508 -0.798 2.467 0.00 0.00 +0.057 A ATOM 38 C LIG 1 1.737 -0.548 1.845 0.00 0.00 +0.068 A BRANCH 32 43 ATOM 39 N LIG 1 5.970 -0.854 -0.875 0.00 0.00 -0.296 NA ATOM 40 C LIG 1 5.919 0.011 0.320 0.00 0.00 +0.107 C ATOM 41 C LIG 1 4.502 0.071 0.980 0.00 0.00 +0.086 C ATOM 42 C LIG 1 4.636 0.909 2.261 0.00 0.00 +0.029 C ATOM 43 N LIG 1 4.016 -1.299 1.284 0.00 0.00 -0.310 N ATOM 44 C LIG 1 4.151 -2.243 0.151 0.00 0.00 +0.122 C ATOM 45 C LIG 1 5.566 -2.214 -0.461 0.00 0.00 +0.103 C BRANCH 39 47 ATOM 46 C LIG 1 8.523 -0.816 -0.721 0.00 0.00 +0.024 C ATOM 47 C LIG 1 7.260 -0.863 -1.590 0.00 0.00 +0.057 C BRANCH 47 48 ATOM 48 C LIG 1 7.336 0.171 -2.699 0.00 0.00 +0.006 C ATOM 49 C LIG 1 6.193 1.088 -3.077 0.00 0.00 +0.005 C ATOM 50 C LIG 1 7.435 1.660 -2.452 0.00 0.00 +0.005 C ENDBRANCH 47 48 ENDBRANCH 39 47 ENDBRANCH 32 43 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9