REMARK Name = BDB026320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.475 -0.331 0.635 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.905 0.924 0.286 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.456 1.028 -0.027 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.303 -0.090 0.051 0.00 0.00 +0.044 A ATOM 5 C LIG 1 0.744 -1.308 0.437 0.00 0.00 +0.135 A ATOM 6 F LIG 1 1.491 -2.420 0.506 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.615 -1.428 0.731 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.567 -2.509 -1.542 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.471 -1.601 -0.699 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.107 -2.336 0.425 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.368 -1.687 0.806 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.224 -2.467 1.612 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.400 -3.757 1.529 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.371 -1.223 1.994 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.850 -0.443 0.861 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.741 -0.293 -0.306 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.723 0.065 -0.285 0.00 0.00 +0.111 A ATOM 18 S LIG 1 3.956 -0.676 0.663 0.00 0.00 -0.071 S ATOM 19 C LIG 1 5.157 0.019 -0.345 0.00 0.00 +0.024 A ATOM 20 C LIG 1 4.545 0.795 -1.307 0.00 0.00 +0.124 A ATOM 21 N LIG 1 3.167 0.829 -1.266 0.00 0.00 -0.247 NA BRANCH 19 22 ATOM 22 C LIG 1 6.617 -0.213 -0.107 0.00 0.00 +0.128 C BRANCH 22 23 ATOM 23 N LIG 1 7.019 -1.603 -0.362 0.00 0.00 -0.293 NA ATOM 24 C LIG 1 8.342 -1.877 0.239 0.00 0.00 +0.113 C ATOM 25 C LIG 1 9.026 -3.084 -0.417 0.00 0.00 +0.175 C ATOM 26 O LIG 1 9.329 -2.855 -1.800 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.402 -1.968 -2.440 0.00 0.00 +0.175 C ATOM 28 C LIG 1 7.007 -1.971 -1.794 0.00 0.00 +0.113 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.769 2.042 0.353 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.694 1.796 0.693 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.470 3.364 0.133 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.408 3.853 -0.221 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.628 4.254 0.421 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.713 4.494 -0.522 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.713 5.328 -0.173 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -4.717 5.993 1.154 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -5.628 6.739 1.486 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -3.646 5.710 1.966 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -3.638 6.179 2.865 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -2.619 4.869 1.615 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -3.669 3.815 -1.854 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -3.786 2.469 -1.723 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.524 4.060 -2.532 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.690 4.204 -2.663 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7