REMARK Name = BDB008671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.789 -0.971 -0.432 0.00 0.00 +0.148 A ATOM 2 N LIG 1 -0.553 -0.692 0.139 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.363 -1.592 -0.372 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.377 -2.357 -1.257 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.114 -3.384 -1.966 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.405 -3.616 -1.704 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.202 -2.935 -0.848 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.709 -1.883 -0.166 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.680 -1.967 -1.291 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.369 0.998 -0.254 0.00 0.00 +0.131 A ATOM 11 C LIG 1 -3.073 -0.363 -0.057 0.00 0.00 +0.059 A ATOM 12 C LIG 1 -4.051 -1.213 0.494 0.00 0.00 +0.019 A ATOM 13 C LIG 1 -5.306 -0.730 0.888 0.00 0.00 -0.044 A ATOM 14 C LIG 1 -5.573 0.631 0.711 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -4.619 1.484 0.145 0.00 0.00 +0.046 A BRANCH 13 16 ATOM 16 C LIG 1 -6.364 -1.642 1.480 0.00 0.00 +0.013 C ATOM 17 C LIG 1 -5.889 -2.285 2.785 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -6.809 -2.710 0.477 0.00 0.00 +0.012 C ENDBRANCH 13 16 BRANCH 10 19 ATOM 19 O LIG 1 -2.389 1.759 -0.830 0.00 0.00 -0.492 OA BRANCH 19 21 ATOM 20 C LIG 1 -3.405 3.052 -2.625 0.00 0.00 +0.048 C ATOM 21 C LIG 1 -2.693 3.078 -1.283 0.00 0.00 +0.226 C ENDBRANCH 19 21 ENDBRANCH 10 19 ENDBRANCH 1 11 BRANCH 6 22 ATOM 22 C LIG 1 2.028 -4.766 -2.452 0.00 0.00 +0.375 C ATOM 23 O LIG 1 1.481 -5.509 -3.251 0.00 0.00 -0.242 OA BRANCH 22 24 ATOM 24 O LIG 1 3.341 -4.944 -2.169 0.00 0.00 -0.475 OA ATOM 25 H LIG 1 3.592 -5.713 -2.720 0.00 0.00 +0.296 HD ENDBRANCH 22 24 ENDBRANCH 6 22 BRANCH 8 26 ATOM 26 N LIG 1 2.523 -1.169 0.704 0.00 0.00 -0.324 N ATOM 27 H LIG 1 2.336 -0.174 0.674 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 3.960 -1.470 0.719 0.00 0.00 +0.072 C ATOM 29 C LIG 1 4.505 -0.977 2.062 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 4.673 -0.832 -0.481 0.00 0.00 +0.009 C ATOM 31 C LIG 1 6.227 -0.805 -0.549 0.00 0.00 +0.005 C ATOM 32 C LIG 1 6.094 0.514 -1.339 0.00 0.00 +0.001 C ATOM 33 C LIG 1 4.732 0.715 -0.642 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 2 34 ATOM 34 C LIG 1 -0.319 0.237 1.239 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 0.554 1.429 0.898 0.00 0.00 -0.028 A ATOM 36 C LIG 1 0.736 1.908 -0.406 0.00 0.00 +0.006 A ATOM 37 C LIG 1 1.556 3.013 -0.656 0.00 0.00 +0.013 A ATOM 38 C LIG 1 2.217 3.665 0.393 0.00 0.00 +0.055 A ATOM 39 C LIG 1 2.021 3.204 1.701 0.00 0.00 +0.013 A ATOM 40 C LIG 1 1.198 2.102 1.950 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 3.091 4.865 0.120 0.00 0.00 +0.417 C ATOM 42 F LIG 1 2.383 6.027 0.110 0.00 0.00 -0.166 F ATOM 43 F LIG 1 4.074 5.031 1.048 0.00 0.00 -0.166 F ATOM 44 F LIG 1 3.724 4.800 -1.084 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 12