REMARK Name = BDB039042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.690 0.626 -0.663 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.613 -0.240 -0.730 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.302 0.153 -0.219 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.184 -0.807 -0.540 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.408 -1.997 -1.268 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.342 -2.845 -1.588 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.038 -2.572 -1.165 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.826 -1.411 -0.410 0.00 0.00 +0.070 A ATOM 9 N LIG 1 -0.287 -0.850 0.207 0.00 0.00 -0.318 N ATOM 10 C LIG 1 0.088 0.410 0.665 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.398 0.549 0.559 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.796 -2.316 -1.763 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.865 -0.536 -0.122 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.864 -1.663 -0.891 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.849 0.300 -0.896 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.742 1.589 1.129 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.030 1.327 1.903 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.653 2.635 2.396 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -2.935 3.593 1.229 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -1.664 3.848 0.415 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.008 2.546 -0.048 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -3.514 4.904 1.735 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.517 5.264 2.902 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.060 5.656 0.752 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -4.002 5.260 -0.138 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.405 2.814 -0.228 0.00 0.00 +0.282 C ATOM 27 O LIG 1 6.323 1.887 -0.305 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.566 -1.542 0.409 0.00 0.00 +0.160 C ATOM 29 C LIG 1 -1.387 -2.967 0.964 0.00 0.00 +0.037 C BRANCH 28 30 ATOM 30 C LIG 1 -2.473 -1.466 -0.839 0.00 0.00 +0.294 C ATOM 31 F LIG 1 -1.862 -2.100 -1.882 0.00 0.00 -0.198 F ATOM 32 F LIG 1 -2.562 -0.154 -1.222 0.00 0.00 -0.198 F BRANCH 30 33 ATOM 33 C LIG 1 -3.861 -2.034 -0.587 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -4.178 -3.342 -0.988 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -5.445 -3.873 -0.740 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.410 -3.103 -0.095 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.114 -1.800 0.296 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.848 -1.266 0.050 0.00 0.00 +0.009 A ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7