REMARK Name = BDB010531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.926 -1.164 0.039 0.00 0.00 +0.101 A ATOM 2 C LIG 1 1.563 -1.438 0.110 0.00 0.00 +0.115 A ATOM 3 C LIG 1 1.130 -2.441 0.959 0.00 0.00 +0.183 A ATOM 4 N LIG 1 -0.215 -2.609 0.893 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 -0.656 -1.740 -0.005 0.00 0.00 +0.162 A ATOM 6 N LIG 1 1.929 -3.167 1.756 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 3.218 -2.815 1.645 0.00 0.00 +0.202 A ATOM 8 N LIG 1 0.396 -0.938 -0.442 0.00 0.00 -0.319 N ATOM 9 N LIG 1 3.749 -1.871 0.848 0.00 0.00 -0.222 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.372 3.157 -0.560 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.746 1.926 -1.147 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.134 0.978 -0.315 0.00 0.00 +0.013 A ATOM 13 C LIG 1 3.562 -0.193 -0.840 0.00 0.00 +0.003 A ATOM 14 C LIG 1 3.663 -0.422 -2.220 0.00 0.00 +0.010 A ATOM 15 C LIG 1 4.283 0.508 -3.056 0.00 0.00 +0.001 A ATOM 16 C LIG 1 4.822 1.677 -2.521 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 7 17 ATOM 17 C LIG 1 4.150 -3.569 2.514 0.00 0.00 +0.220 A ATOM 18 N LIG 1 3.664 -4.536 3.311 0.00 0.00 -0.269 N ATOM 19 H LIG 1 2.705 -4.829 3.397 0.00 0.00 +0.174 HD ATOM 20 C LIG 1 4.704 -5.048 3.981 0.00 0.00 +0.440 A ATOM 21 O LIG 1 4.655 -5.949 4.802 0.00 0.00 -0.221 OA ATOM 22 O LIG 1 5.842 -4.386 3.589 0.00 0.00 -0.295 OA ATOM 23 N LIG 1 5.430 -3.415 2.618 0.00 0.00 -0.051 NA ENDBRANCH 7 17 BRANCH 5 24 ATOM 24 C LIG 1 -2.069 -1.645 -0.404 0.00 0.00 +0.106 A ATOM 25 N LIG 1 -2.324 -1.212 -1.659 0.00 0.00 -0.252 NA ATOM 26 C LIG 1 -3.619 -1.151 -2.036 0.00 0.00 +0.112 A ATOM 27 C LIG 1 -4.682 -1.503 -1.220 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -4.415 -1.960 0.073 0.00 0.00 -0.041 A ATOM 29 C LIG 1 -3.077 -2.034 0.476 0.00 0.00 +0.035 A BRANCH 28 30 ATOM 30 C LIG 1 -5.520 -2.375 1.026 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -6.312 -3.567 0.483 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -6.451 -1.204 1.349 0.00 0.00 +0.012 C ENDBRANCH 28 30 ENDBRANCH 5 24 BRANCH 8 33 ATOM 33 C LIG 1 0.297 0.269 -1.246 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 0.399 1.583 -0.442 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -0.823 1.838 0.466 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -1.895 2.671 -0.229 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -1.373 4.062 -0.633 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -1.768 5.127 0.392 0.00 0.00 +0.007 C ATOM 39 C LIG 1 0.150 4.079 -0.851 0.00 0.00 +0.003 C ATOM 40 C LIG 1 0.639 2.753 -1.420 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 6