REMARK Name = BDB008447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 6.097 1.237 2.693 0.00 0.00 -0.266 OA ATOM 2 C LIG 1 5.439 0.799 1.743 0.00 0.00 +0.272 A ATOM 3 C LIG 1 4.000 0.568 1.954 0.00 0.00 +0.050 A ATOM 4 C LIG 1 3.421 0.858 3.204 0.00 0.00 +0.014 A ATOM 5 C LIG 1 2.064 0.641 3.438 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.240 0.125 2.436 0.00 0.00 +0.026 A ATOM 7 C LIG 1 1.822 -0.165 1.192 0.00 0.00 +0.051 A ATOM 8 N LIG 1 1.274 -0.675 0.025 0.00 0.00 -0.342 N ATOM 9 C LIG 1 2.256 -0.788 -0.926 0.00 0.00 +0.029 A ATOM 10 C LIG 1 3.434 -0.315 -0.379 0.00 0.00 +0.027 A ATOM 11 C LIG 1 4.654 -0.262 -1.133 0.00 0.00 +0.071 A ATOM 12 C LIG 1 4.556 -0.659 -2.607 0.00 0.00 +0.058 C ATOM 13 C LIG 1 3.481 -1.726 -2.853 0.00 0.00 +0.012 C ATOM 14 N LIG 1 5.803 0.133 -0.689 0.00 0.00 -0.175 NA ATOM 15 C LIG 1 2.102 -1.302 -2.319 0.00 0.00 +0.054 C ATOM 16 C LIG 1 3.183 0.056 0.946 0.00 0.00 +0.021 A ATOM 17 N LIG 1 6.111 0.561 0.564 0.00 0.00 -0.242 N ATOM 18 H LIG 1 7.095 0.800 0.656 0.00 0.00 +0.192 HD ENDROOT BRANCH 8 19 ATOM 19 C LIG 1 -0.137 -1.012 -0.151 0.00 0.00 +0.137 C BRANCH 19 20 ATOM 20 C LIG 1 -0.951 0.215 -0.588 0.00 0.00 +0.106 C BRANCH 20 21 ATOM 21 N LIG 1 -2.338 -0.070 -1.010 0.00 0.00 -0.292 NA BRANCH 21 22 ATOM 22 C LIG 1 -3.246 -0.365 0.114 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 C LIG 1 -3.121 -1.774 0.655 0.00 0.00 -0.033 A ATOM 24 C LIG 1 -3.018 -1.995 2.037 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -2.920 -3.293 2.542 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.936 -4.383 1.673 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.057 -4.178 0.300 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.155 -2.881 -0.206 0.00 0.00 +0.005 A ENDBRANCH 22 23 ENDBRANCH 21 22 BRANCH 21 29 ATOM 29 C LIG 1 -2.879 1.007 -1.867 0.00 0.00 +0.120 C BRANCH 29 30 ATOM 30 C LIG 1 -3.057 2.370 -1.227 0.00 0.00 -0.033 A ATOM 31 C LIG 1 -2.009 3.304 -1.224 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -2.172 4.555 -0.628 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.385 4.892 -0.033 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.438 3.980 -0.036 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.276 2.728 -0.632 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 21 29 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 8 19 TORSDOF 7