REMARK Name = BDB039127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.927 0.353 0.319 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.743 0.835 -0.212 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.462 0.222 0.132 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.291 0.708 -0.684 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.432 1.708 -1.673 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.329 2.127 -2.428 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.053 1.595 -2.216 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.919 0.616 -1.223 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.157 -0.120 -0.747 0.00 0.00 -0.324 N ATOM 10 C LIG 1 0.311 -0.935 0.270 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.610 -0.771 0.432 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.796 2.289 -1.954 0.00 0.00 +0.054 C ATOM 13 C LIG 1 2.002 0.178 -0.470 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.708 2.191 -0.735 0.00 0.00 +0.116 C ATOM 15 O LIG 1 8.005 0.929 0.226 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.505 -1.888 1.107 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -0.383 -1.543 2.607 0.00 0.00 +0.011 C ATOM 18 C LIG 1 0.655 -2.402 3.321 0.00 0.00 +0.001 C ATOM 19 C LIG 1 0.323 -3.893 3.229 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -0.433 -4.274 1.956 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -0.095 -3.343 0.798 0.00 0.00 +0.011 C ENDBRANCH 10 16 BRANCH 1 23 ATOM 22 C LIG 1 7.963 -1.371 1.521 0.00 0.00 +0.282 C ATOM 23 O LIG 1 6.764 -0.837 0.961 0.00 0.00 -0.454 OA ENDBRANCH 1 23 BRANCH 9 24 ATOM 24 C LIG 1 -1.522 0.000 -1.273 0.00 0.00 +0.086 C ATOM 25 C LIG 1 -2.052 -1.319 -1.842 0.00 0.00 +0.031 C BRANCH 24 26 ATOM 26 C LIG 1 -2.465 0.692 -0.264 0.00 0.00 +0.029 C BRANCH 26 27 ATOM 27 C LIG 1 -3.904 0.978 -0.768 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -4.771 1.577 0.371 0.00 0.00 +0.101 C ATOM 29 C LIG 1 -6.163 2.015 -0.104 0.00 0.00 +0.015 C ATOM 30 C LIG 1 -6.080 2.960 -1.296 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -5.288 2.332 -2.433 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -3.887 1.925 -1.984 0.00 0.00 +0.004 C BRANCH 28 33 ATOM 33 C LIG 1 -4.903 0.632 1.556 0.00 0.00 +0.308 C ATOM 34 O LIG 1 -4.461 0.885 2.667 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -5.527 -0.534 1.285 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 -5.859 -0.625 0.374 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 9 24 TORSDOF 7