REMARK Name = BDB025781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.991 -0.784 -0.402 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.473 0.516 -0.163 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.141 0.697 0.224 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.717 -0.403 0.371 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.197 -1.680 0.124 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.976 -2.767 0.243 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.131 -1.873 -0.255 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.504 -2.728 1.896 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.594 -2.596 0.669 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.129 -3.303 -0.530 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.456 -2.834 -0.933 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.114 -3.190 -1.615 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.524 -3.917 -2.902 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.675 -1.733 -1.941 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.351 -0.911 -0.753 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -4.245 -1.105 0.415 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.125 -0.205 0.767 0.00 0.00 -0.039 C ATOM 18 C LIG 1 2.966 0.785 -0.005 0.00 0.00 +0.051 C ATOM 19 C LIG 1 4.274 1.144 0.724 0.00 0.00 +0.089 C ATOM 20 N LIG 1 4.938 -0.066 1.234 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 4.087 -0.713 2.245 0.00 0.00 +0.112 C ATOM 22 C LIG 1 2.655 -0.866 1.812 0.00 0.00 -0.007 C BRANCH 20 23 ATOM 23 C LIG 1 6.278 0.220 1.765 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 7.380 -0.315 0.827 0.00 0.00 +0.007 C ATOM 25 C LIG 1 7.361 0.330 -0.567 0.00 0.00 +0.033 C ATOM 26 C LIG 1 8.554 -0.130 -1.395 0.00 0.00 +0.160 C ATOM 27 O LIG 1 9.779 0.148 -0.720 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 9.872 -0.548 0.521 0.00 0.00 +0.160 C ATOM 29 C LIG 1 8.762 -0.108 1.467 0.00 0.00 +0.033 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -2.381 1.579 -0.367 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -3.292 1.244 -0.674 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -2.146 2.928 -0.274 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -1.099 3.493 0.011 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.348 3.736 -0.626 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -4.520 3.861 0.232 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -5.551 4.630 -0.173 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -5.501 5.339 -1.476 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -6.439 6.024 -1.860 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -4.349 5.170 -2.203 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -4.306 5.669 -3.084 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -3.291 4.396 -1.793 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -4.529 3.156 1.552 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -5.598 3.504 2.315 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.604 1.810 1.391 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.426 3.414 2.293 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 7