REMARK Name = BDB021733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.471 0.969 -0.617 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -1.606 0.108 -0.348 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.911 0.416 -0.872 0.00 0.00 -0.267 N ATOM 4 H LIG 1 -3.061 1.308 -1.389 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -1.453 -0.918 0.370 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -4.071 -0.398 -0.632 0.00 0.00 +0.072 A ATOM 7 C LIG 1 -5.301 0.214 -0.338 0.00 0.00 +0.145 A ATOM 8 F LIG 1 -5.389 1.565 -0.248 0.00 0.00 -0.204 F ATOM 9 C LIG 1 -6.440 -0.566 -0.114 0.00 0.00 +0.041 A ATOM 10 C LIG 1 -6.363 -1.959 -0.198 0.00 0.00 +0.026 A ATOM 11 C LIG 1 -5.151 -2.573 -0.515 0.00 0.00 +0.108 A ATOM 12 C LIG 1 -4.009 -1.799 -0.737 0.00 0.00 +0.049 A BRANCH 11 13 ATOM 13 S LIG 1 -5.013 -4.577 -0.672 0.00 0.00 +0.312 S ATOM 14 F LIG 1 -4.275 -3.773 1.938 0.00 0.00 -0.093 F ATOM 15 F LIG 1 -3.366 0.890 2.475 0.00 0.00 -0.093 F ATOM 16 F LIG 1 -3.366 0.880 2.485 0.00 0.00 -0.093 F ATOM 17 F LIG 1 -5.830 -3.073 -3.358 0.00 0.00 -0.093 F ATOM 18 F LIG 1 -3.353 0.865 2.496 0.00 0.00 -0.093 F ENDBRANCH 11 13 ENDBRANCH 3 6 BRANCH 1 22 ATOM 19 N LIG 1 3.175 -1.312 -0.362 0.00 0.00 -0.300 NA ATOM 20 C LIG 1 2.243 -1.224 0.788 0.00 0.00 +0.086 C ATOM 21 C LIG 1 1.412 0.071 0.769 0.00 0.00 +0.038 C ATOM 22 C LIG 1 0.904 0.420 -0.649 0.00 0.00 +0.080 C ATOM 23 C LIG 1 1.004 -0.778 -1.607 0.00 0.00 +0.038 C ATOM 24 C LIG 1 2.450 -1.315 -1.670 0.00 0.00 +0.086 C BRANCH 19 25 ATOM 25 C LIG 1 4.322 -0.350 -0.339 0.00 0.00 +0.054 C ATOM 26 C LIG 1 4.925 -0.129 1.070 0.00 0.00 +0.024 C BRANCH 25 27 ATOM 27 C LIG 1 5.451 -0.777 -1.330 0.00 0.00 +0.018 C BRANCH 27 29 ATOM 28 C LIG 1 6.186 -2.955 -0.175 0.00 0.00 +0.004 C ATOM 29 C LIG 1 5.711 -2.292 -1.464 0.00 0.00 -0.002 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 1 30 ATOM 30 C LIG 1 -0.673 2.410 -0.858 0.00 0.00 +0.144 C BRANCH 30 31 ATOM 31 C LIG 1 -1.355 3.063 0.318 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -0.729 3.078 1.575 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -1.361 3.675 2.670 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.619 4.264 2.517 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.243 4.266 1.266 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.612 3.675 0.168 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 8