REMARK Name = BDB004706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.290 -2.659 0.452 0.00 0.00 +0.064 A ATOM 2 C LIG 1 -0.347 -2.075 -0.416 0.00 0.00 +0.088 A ATOM 3 C LIG 1 -0.013 -0.727 -0.195 0.00 0.00 +0.043 A ATOM 4 C LIG 1 0.954 -0.164 -1.057 0.00 0.00 +0.130 A ATOM 5 N LIG 1 1.484 -0.855 -2.075 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 1.092 -2.119 -2.214 0.00 0.00 +0.223 A ATOM 7 C LIG 1 -0.651 0.002 0.842 0.00 0.00 +0.038 A ATOM 8 C LIG 1 -1.607 -0.582 1.665 0.00 0.00 +0.050 A ATOM 9 N LIG 1 0.221 -2.763 -1.430 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -1.893 -1.925 1.494 0.00 0.00 +0.039 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 -1.005 -4.924 -0.457 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -0.300 -4.552 -1.088 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -1.378 -5.847 -0.631 0.00 0.00 +0.145 HD ATOM 14 C LIG 1 -1.734 -4.080 0.327 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -2.732 -4.490 0.909 0.00 0.00 -0.270 OA ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 N LIG 1 1.345 1.178 -0.870 0.00 0.00 -0.324 N ATOM 17 H LIG 1 1.641 1.303 0.094 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 2.336 1.723 -1.793 0.00 0.00 +0.138 C BRANCH 18 19 ATOM 19 C LIG 1 3.733 1.582 -1.226 0.00 0.00 -0.030 A ATOM 20 C LIG 1 4.234 2.527 -0.315 0.00 0.00 +0.019 A ATOM 21 C LIG 1 5.525 2.402 0.239 0.00 0.00 +0.073 A ATOM 22 C LIG 1 6.309 1.304 -0.133 0.00 0.00 +0.053 A ATOM 23 CL LIG 1 7.900 1.061 0.489 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 5.816 0.355 -1.032 0.00 0.00 +0.021 A ATOM 25 C LIG 1 4.537 0.492 -1.573 0.00 0.00 +0.006 A BRANCH 21 26 ATOM 26 C LIG 1 6.032 3.437 1.209 0.00 0.00 +0.419 C ATOM 27 F LIG 1 6.329 2.921 2.433 0.00 0.00 -0.166 F ATOM 28 F LIG 1 7.150 4.078 0.774 0.00 0.00 -0.166 F ATOM 29 F LIG 1 5.120 4.426 1.450 0.00 0.00 -0.166 F ENDBRANCH 21 26 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 4 16 BRANCH 8 30 ATOM 30 N LIG 1 -2.176 0.218 2.695 0.00 0.00 -0.216 N ATOM 31 H LIG 1 -1.808 1.154 2.857 0.00 0.00 +0.174 HD BRANCH 30 32 ATOM 32 S LIG 1 -3.796 0.108 3.148 0.00 0.00 +0.072 S ATOM 33 O LIG 1 -4.065 1.302 3.922 0.00 0.00 -0.150 OA ATOM 34 O LIG 1 -4.054 -1.207 3.689 0.00 0.00 -0.150 OA BRANCH 32 35 ATOM 35 C LIG 1 -4.658 0.270 1.602 0.00 0.00 +0.108 A ATOM 36 C LIG 1 -4.796 1.537 1.027 0.00 0.00 +0.029 A ATOM 37 C LIG 1 -5.475 1.669 -0.185 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -6.017 0.544 -0.808 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.891 -0.716 -0.220 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -5.217 -0.857 0.992 0.00 0.00 +0.029 A ENDBRANCH 32 35 ENDBRANCH 30 32 ENDBRANCH 8 30 TORSDOF 8