REMARK Name = BDB006784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.236 -0.011 1.074 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.850 0.657 -0.178 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -3.318 0.125 -0.175 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -3.065 -1.350 0.296 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -2.010 -1.262 1.324 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -1.364 -2.057 1.230 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.678 2.158 -0.382 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.588 3.088 0.663 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -1.627 2.666 1.934 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -1.437 4.455 0.414 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -1.306 5.573 1.719 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -1.377 4.926 -0.895 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -1.463 4.024 -1.952 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -1.609 2.657 -1.699 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -3.999 0.185 -1.562 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -3.443 -0.462 -2.681 0.00 0.00 +0.130 A ATOM 17 F LIG 1 -2.290 -1.131 -2.567 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -4.035 -0.426 -3.942 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -5.222 0.270 -4.117 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -5.966 0.325 -5.665 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -5.808 0.928 -3.042 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -5.203 0.887 -1.777 0.00 0.00 +0.009 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 1.078 0.737 1.033 0.00 0.00 -0.281 N ATOM 24 H LIG 1 0.664 1.609 1.353 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 0.251 -0.349 0.841 0.00 0.00 +0.235 C ATOM 26 O LIG 1 0.592 -1.478 0.494 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 3.073 2.075 1.098 0.00 0.00 +0.142 A ATOM 28 C LIG 1 2.477 0.816 0.867 0.00 0.00 +0.076 A ATOM 29 C LIG 1 3.274 -0.269 0.494 0.00 0.00 +0.028 A ATOM 30 C LIG 1 4.654 -0.107 0.351 0.00 0.00 +0.017 A ATOM 31 C LIG 1 5.247 1.142 0.571 0.00 0.00 +0.063 A ATOM 32 C LIG 1 4.453 2.232 0.950 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 2.762 4.332 1.820 0.00 0.00 +0.277 C ATOM 34 O LIG 1 2.198 3.080 1.447 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 6.715 1.345 0.458 0.00 0.00 +0.341 C ATOM 36 O LIG 1 7.299 2.314 0.917 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 7.282 0.325 -0.229 0.00 0.00 -0.434 OA BRANCH 37 38 ATOM 38 C LIG 1 8.706 0.392 -0.271 0.00 0.00 +0.409 C BRANCH 38 39 ATOM 39 O LIG 1 9.227 -0.713 -0.978 0.00 0.00 -0.249 OA BRANCH 39 40 ATOM 40 P LIG 1 9.410 -2.095 -0.205 0.00 0.00 +0.475 P ATOM 41 O LIG 1 10.073 -3.191 -0.968 0.00 0.00 -0.227 OA BRANCH 40 42 ATOM 42 O LIG 1 7.952 -2.511 0.289 0.00 0.00 -0.303 OA ATOM 43 H LIG 1 7.524 -3.088 -0.372 0.00 0.00 +0.222 HD ENDBRANCH 40 42 BRANCH 40 44 ATOM 44 O LIG 1 10.160 -1.761 1.161 0.00 0.00 -0.303 OA ATOM 45 H LIG 1 10.519 -2.575 1.561 0.00 0.00 +0.222 HD ENDBRANCH 40 44 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 46 ATOM 46 C LIG 1 -4.099 0.851 0.872 0.00 0.00 +0.076 C ATOM 47 N LIG 1 -4.728 1.434 1.655 0.00 0.00 -0.196 NA ENDBRANCH 3 46 BRANCH 4 48 ATOM 48 C LIG 1 -4.324 -2.085 0.814 0.00 0.00 +0.026 C BRANCH 48 49 ATOM 49 C LIG 1 -4.283 -3.640 0.881 0.00 0.00 -0.036 C ATOM 50 C LIG 1 -5.654 -4.118 1.411 0.00 0.00 +0.010 C ATOM 51 C LIG 1 -3.196 -4.163 1.832 0.00 0.00 +0.010 C ATOM 52 C LIG 1 -4.068 -4.250 -0.515 0.00 0.00 +0.010 C ENDBRANCH 48 49 ENDBRANCH 4 48 TORSDOF 15