REMARK Name = BDB006750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.895 1.714 -0.210 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -3.375 0.833 -1.375 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -4.213 -0.333 -0.701 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -4.464 0.241 0.762 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -3.994 1.643 0.770 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -3.602 1.847 1.696 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -4.074 1.654 -2.461 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -3.702 1.482 -3.804 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -2.719 0.614 -4.099 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -4.325 2.194 -4.829 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -3.843 1.971 -6.467 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -5.344 3.095 -4.529 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.731 3.281 -3.202 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -5.102 2.569 -2.176 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -3.442 -1.684 -0.713 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -3.558 -2.626 0.324 0.00 0.00 +0.130 A ATOM 17 F LIG 1 -4.376 -2.402 1.359 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -2.871 -3.840 0.315 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -2.067 -4.163 -0.767 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -1.212 -5.653 -0.789 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -1.973 -3.292 -1.846 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.668 -2.077 -1.827 0.00 0.00 +0.009 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 -0.512 1.243 -0.492 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -0.654 1.688 -1.396 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -1.562 1.204 0.403 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -1.499 0.824 1.570 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 1.668 0.882 -1.431 0.00 0.00 +0.142 A ATOM 28 C LIG 1 0.794 0.729 -0.334 0.00 0.00 +0.076 A ATOM 29 C LIG 1 1.236 0.072 0.815 0.00 0.00 +0.028 A ATOM 30 C LIG 1 2.538 -0.435 0.880 0.00 0.00 +0.017 A ATOM 31 C LIG 1 3.407 -0.291 -0.208 0.00 0.00 +0.063 A ATOM 32 C LIG 1 2.967 0.373 -1.363 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 1.983 1.726 -3.645 0.00 0.00 +0.277 C ATOM 34 O LIG 1 1.133 1.537 -2.518 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 4.795 -0.828 -0.198 0.00 0.00 +0.342 C ATOM 36 O LIG 1 5.554 -0.729 -1.149 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 5.069 -1.431 0.982 0.00 0.00 -0.421 OA BRANCH 37 38 ATOM 38 C LIG 1 6.403 -1.954 1.081 0.00 0.00 +0.371 C ATOM 39 C LIG 1 6.413 -2.883 2.290 0.00 0.00 +0.101 C BRANCH 38 40 ATOM 40 O LIG 1 7.329 -0.890 1.303 0.00 0.00 -0.394 OA BRANCH 40 41 ATOM 41 C LIG 1 8.594 -1.157 0.908 0.00 0.00 +0.513 C ATOM 42 O LIG 1 8.996 -2.216 0.454 0.00 0.00 -0.203 OA BRANCH 41 43 ATOM 43 O LIG 1 9.343 -0.047 1.120 0.00 0.00 -0.431 OA BRANCH 43 44 ATOM 44 C LIG 1 10.723 -0.129 0.726 0.00 0.00 +0.174 C ATOM 45 C LIG 1 11.194 1.295 0.454 0.00 0.00 +0.052 C ATOM 46 C LIG 1 11.540 -0.763 1.846 0.00 0.00 +0.052 C ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 47 ATOM 47 C LIG 1 -5.487 -0.576 -1.430 0.00 0.00 +0.076 C ATOM 48 N LIG 1 -6.472 -0.785 -2.010 0.00 0.00 -0.196 NA ENDBRANCH 3 47 BRANCH 4 49 ATOM 49 C LIG 1 -5.918 0.144 1.286 0.00 0.00 +0.026 C BRANCH 49 50 ATOM 50 C LIG 1 -6.217 0.513 2.772 0.00 0.00 -0.036 C ATOM 51 C LIG 1 -5.255 -0.190 3.743 0.00 0.00 +0.010 C ATOM 52 C LIG 1 -7.652 0.036 3.086 0.00 0.00 +0.010 C ATOM 53 C LIG 1 -6.172 2.031 3.020 0.00 0.00 +0.010 C ENDBRANCH 49 50 ENDBRANCH 4 49 TORSDOF 15