REMARK Name = BDB026567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.753 0.848 1.349 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.522 1.283 -0.124 0.00 0.00 +0.034 C ATOM 3 C LIG 1 -1.744 1.114 -1.035 0.00 0.00 +0.086 C ATOM 4 N LIG 1 -2.330 -0.202 -0.795 0.00 0.00 -0.298 NA ATOM 5 C LIG 1 -2.945 -0.274 0.539 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -2.287 0.662 1.560 0.00 0.00 +0.034 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.314 1.949 2.325 0.00 0.00 +0.311 C ATOM 8 O LIG 1 -1.024 2.389 3.221 0.00 0.00 -0.250 OA BRANCH 7 9 ATOM 9 O LIG 1 0.933 2.425 2.145 0.00 0.00 -0.480 OA ATOM 10 H LIG 1 1.475 1.894 1.511 0.00 0.00 +0.295 HD ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 1 11 ATOM 11 C LIG 1 -0.054 -0.491 1.716 0.00 0.00 +0.073 C BRANCH 11 18 ATOM 12 C LIG 1 3.537 0.287 1.051 0.00 0.00 +0.160 A ATOM 13 C LIG 1 4.178 -0.866 1.519 0.00 0.00 +0.166 A ATOM 14 F LIG 1 5.518 -0.952 1.475 0.00 0.00 -0.202 F ATOM 15 C LIG 1 3.439 -1.921 2.045 0.00 0.00 -0.010 A ATOM 16 C LIG 1 4.125 -3.142 2.574 0.00 0.00 +0.047 C ATOM 17 C LIG 1 2.054 -1.780 2.107 0.00 0.00 +0.029 A ATOM 18 C LIG 1 1.458 -0.610 1.631 0.00 0.00 +0.045 A ATOM 19 N LIG 1 2.180 0.410 1.095 0.00 0.00 -0.234 NA BRANCH 12 20 ATOM 20 N LIG 1 4.342 1.315 0.513 0.00 0.00 -0.281 N ATOM 21 H LIG 1 5.194 1.420 1.056 0.00 0.00 +0.155 HD BRANCH 20 27 ATOM 22 C LIG 1 2.036 4.598 -2.409 0.00 0.00 +0.065 C ATOM 23 C LIG 1 2.911 3.848 -1.485 0.00 0.00 +0.035 A ATOM 24 N LIG 1 3.997 4.413 -0.877 0.00 0.00 -0.280 N ATOM 25 H LIG 1 4.337 5.366 -0.960 0.00 0.00 +0.189 HD ATOM 26 N LIG 1 4.681 3.562 -0.098 0.00 0.00 -0.158 NA ATOM 27 C LIG 1 3.982 2.427 -0.155 0.00 0.00 +0.146 A ATOM 28 C LIG 1 2.889 2.545 -1.041 0.00 0.00 +0.068 A ENDBRANCH 20 27 ENDBRANCH 12 20 ENDBRANCH 11 18 ENDBRANCH 1 11 BRANCH 4 29 ATOM 29 C LIG 1 -3.287 -0.566 -1.855 0.00 0.00 +0.122 C BRANCH 29 30 ATOM 30 C LIG 1 -3.691 -2.021 -1.806 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -5.037 -2.383 -1.689 0.00 0.00 +0.146 A ATOM 32 F LIG 1 -5.971 -1.422 -1.609 0.00 0.00 -0.204 F ATOM 33 C LIG 1 -5.415 -3.726 -1.651 0.00 0.00 +0.076 A ATOM 34 CL LIG 1 -7.074 -4.166 -1.501 0.00 0.00 -0.081 Cl ATOM 35 C LIG 1 -4.448 -4.727 -1.734 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -3.102 -4.381 -1.857 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -2.726 -3.037 -1.896 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 8