REMARK Name = BDB029130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.499 1.843 0.832 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.012 1.929 -0.433 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.228 1.287 -0.448 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.965 1.260 -1.693 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.304 1.906 -2.752 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -2.063 2.561 -2.582 0.00 0.00 +0.219 A ATOM 7 C LIG 1 -3.998 1.926 -4.033 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -5.077 0.748 -1.796 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.463 0.768 0.860 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.393 2.562 -1.453 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -2.371 1.141 1.627 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.572 -0.004 1.402 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.890 0.321 1.068 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.964 -0.448 1.541 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.723 -1.511 2.424 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.407 -1.827 2.775 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -5.048 -3.140 3.840 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.338 -1.086 2.259 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -8.351 -0.146 1.109 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -9.306 -0.527 1.778 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.525 0.508 -0.080 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -9.476 0.580 -0.418 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.789 0.559 -0.775 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.746 -2.260 2.950 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.601 -1.833 2.718 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 C LIG 1 -1.476 3.308 -3.799 0.00 0.00 +0.451 C ATOM 27 F LIG 1 -2.371 4.178 -4.344 0.00 0.00 -0.163 F ATOM 28 F LIG 1 -1.114 2.455 -4.795 0.00 0.00 -0.163 F ATOM 29 F LIG 1 -0.372 4.040 -3.493 0.00 0.00 -0.163 F ENDBRANCH 6 26 BRANCH 1 30 ATOM 30 C LIG 1 -0.240 2.414 1.275 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 1.225 1.176 -0.213 0.00 0.00 -0.283 N ATOM 32 H LIG 1 0.690 1.681 -0.921 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.905 1.434 1.109 0.00 0.00 +0.237 C ATOM 34 O LIG 1 1.476 0.967 2.091 0.00 0.00 -0.274 OA BRANCH 31 41 ATOM 35 C LIG 1 3.948 -1.403 -0.432 0.00 0.00 +0.126 A ATOM 36 N LIG 1 4.156 -1.433 -1.764 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 3.410 -0.631 -2.554 0.00 0.00 +0.235 A ATOM 38 F LIG 1 3.643 -0.714 -3.874 0.00 0.00 -0.182 F ATOM 39 C LIG 1 2.439 0.238 -2.088 0.00 0.00 +0.116 A ATOM 40 CL LIG 1 1.540 1.214 -3.193 0.00 0.00 -0.077 Cl ATOM 41 C LIG 1 2.216 0.289 -0.713 0.00 0.00 +0.060 A ATOM 42 C LIG 1 2.970 -0.556 0.107 0.00 0.00 +0.068 A BRANCH 35 45 ATOM 43 C LIG 1 4.469 -2.326 2.844 0.00 0.00 +0.029 C ATOM 44 C LIG 1 5.217 -1.708 1.660 0.00 0.00 +0.086 C ATOM 45 N LIG 1 4.678 -2.269 0.392 0.00 0.00 -0.310 N ATOM 46 C LIG 1 5.619 -3.164 -0.313 0.00 0.00 +0.122 C ATOM 47 C LIG 1 6.979 -2.468 -0.567 0.00 0.00 +0.103 C ATOM 48 N LIG 1 7.560 -1.752 0.598 0.00 0.00 -0.302 NA ATOM 49 C LIG 1 7.696 -0.324 0.313 0.00 0.00 +0.105 C ATOM 50 C LIG 1 6.747 -1.982 1.811 0.00 0.00 +0.106 C ENDBRANCH 35 45 ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 8