REMARK Name = BDB007467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.678 -0.871 1.390 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.588 0.352 0.442 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.395 1.528 0.987 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.310 1.946 0.021 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.189 2.991 0.218 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.149 3.627 1.457 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.259 3.207 2.460 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.217 4.940 1.772 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.205 1.155 -1.106 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.753 1.248 -1.950 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.379 2.144 2.230 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.226 0.184 -0.963 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -1.923 -0.613 -1.835 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.065 0.540 0.299 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.494 0.139 1.676 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.582 -0.617 2.370 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.192 -1.498 2.724 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.456 1.851 -0.270 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.960 1.878 -1.583 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.981 0.743 -2.299 0.00 0.00 -0.204 F ATOM 21 C LIG 1 1.476 3.047 -2.143 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 2.119 3.042 -3.740 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 1.493 4.223 -1.399 0.00 0.00 +0.023 A ATOM 24 C LIG 1 1.001 4.220 -0.095 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.492 3.043 0.467 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.754 -0.732 1.505 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.834 -0.049 0.983 0.00 0.00 -0.309 N ATOM 28 H LIG 1 2.750 0.952 0.849 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.781 -1.929 1.778 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.029 -0.747 0.459 0.00 0.00 +0.101 C ATOM 31 C LIG 1 3.763 -1.688 -0.743 0.00 0.00 +0.108 C ATOM 32 N LIG 1 4.940 -1.099 -1.424 0.00 0.00 -0.293 NA ATOM 33 C LIG 1 4.848 0.092 -0.553 0.00 0.00 +0.108 C BRANCH 32 34 ATOM 34 C LIG 1 4.602 -0.758 -2.824 0.00 0.00 +0.156 C BRANCH 34 35 ATOM 35 C LIG 1 5.676 0.047 -3.570 0.00 0.00 +0.355 C ATOM 36 F LIG 1 6.880 -0.575 -3.520 0.00 0.00 -0.208 F ATOM 37 F LIG 1 5.837 1.272 -3.005 0.00 0.00 -0.208 F ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -1.511 -2.280 0.757 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -3.975 -2.517 0.047 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -2.783 -3.180 0.753 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -2.444 -4.486 0.006 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.191 -3.546 2.194 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 7