REMARK Name = BDB052622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.975 -1.730 -1.126 0.00 0.00 +0.111 A ATOM 2 N LIG 1 0.931 -1.043 0.071 0.00 0.00 -0.323 N ATOM 3 C LIG 1 1.853 -0.017 0.010 0.00 0.00 +0.069 A ATOM 4 C LIG 1 2.400 -0.127 -1.265 0.00 0.00 +0.090 A ATOM 5 C LIG 1 3.379 0.784 -1.685 0.00 0.00 +0.041 A ATOM 6 C LIG 1 3.796 1.776 -0.789 0.00 0.00 +0.024 A ATOM 7 C LIG 1 3.224 1.883 0.486 0.00 0.00 +0.014 A ATOM 8 C LIG 1 2.240 0.983 0.913 0.00 0.00 +0.029 A ATOM 9 N LIG 1 1.853 -1.183 -1.943 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 4.827 2.740 -1.244 0.00 0.00 +0.193 C ATOM 11 O LIG 1 4.767 3.180 -2.389 0.00 0.00 -0.287 OA BRANCH 10 12 ATOM 12 C LIG 1 5.919 3.187 -0.342 0.00 0.00 +0.022 A ATOM 13 C LIG 1 6.441 4.475 -0.513 0.00 0.00 +0.012 A ATOM 14 C LIG 1 7.473 4.928 0.310 0.00 0.00 +0.001 A ATOM 15 C LIG 1 7.993 4.092 1.299 0.00 0.00 +0.000 A ATOM 16 C LIG 1 7.490 2.801 1.460 0.00 0.00 +0.001 A ATOM 17 C LIG 1 6.458 2.344 0.638 0.00 0.00 +0.012 A ENDBRANCH 10 12 ENDBRANCH 6 10 BRANCH 1 18 ATOM 18 C LIG 1 0.142 -2.927 -1.457 0.00 0.00 +0.074 C BRANCH 18 20 ATOM 19 C LIG 1 0.022 -5.443 -1.435 0.00 0.00 +0.004 C ATOM 20 C LIG 1 0.866 -4.224 -1.097 0.00 0.00 +0.004 C ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 2 21 ATOM 21 C LIG 1 0.096 -1.360 1.222 0.00 0.00 +0.158 C BRANCH 21 22 ATOM 22 C LIG 1 -1.342 -0.927 1.056 0.00 0.00 -0.028 A ATOM 23 C LIG 1 -2.369 -1.763 1.515 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -3.710 -1.389 1.387 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -4.066 -0.167 0.798 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -3.035 0.683 0.370 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -1.692 0.313 0.503 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 C LIG 1 -5.479 0.216 0.628 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -6.414 -0.564 -0.087 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -7.761 -0.179 -0.173 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -8.193 1.002 0.426 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -7.285 1.796 1.119 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.946 1.405 1.222 0.00 0.00 +0.009 A BRANCH 29 34 ATOM 34 C LIG 1 -6.054 -1.826 -0.773 0.00 0.00 +0.337 C ATOM 35 O LIG 1 -6.657 -2.869 -0.588 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 -5.058 -1.685 -1.670 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 -4.677 -0.787 -1.715 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 9