REMARK Name = BDB008173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.002 0.226 -1.542 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.964 0.044 0.031 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.371 -0.188 -1.195 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.622 -1.083 -1.605 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.530 0.839 0.868 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.298 -0.708 0.255 0.00 0.00 +0.161 C BRANCH 6 9 ATOM 7 C LIG 1 -2.859 -2.470 3.584 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -3.055 -2.336 2.098 0.00 0.00 +0.211 C ATOM 9 N LIG 1 -3.308 -1.052 1.677 0.00 0.00 -0.304 N ATOM 10 H LIG 1 -3.052 -0.298 2.306 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -2.998 -3.301 1.343 0.00 0.00 -0.276 OA ENDBRANCH 6 9 BRANCH 6 12 ATOM 12 C LIG 1 -4.507 0.183 -0.110 0.00 0.00 +0.012 C ATOM 13 C LIG 1 -4.536 0.527 -1.603 0.00 0.00 +0.009 C ATOM 14 C LIG 1 -5.830 -0.496 0.265 0.00 0.00 +0.009 C ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 C LIG 1 0.968 -0.883 -1.054 0.00 0.00 +0.234 C ATOM 16 N LIG 1 2.311 -0.612 -1.256 0.00 0.00 -0.300 N ATOM 17 H LIG 1 2.479 -0.010 -2.054 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 0.555 -1.951 -0.604 0.00 0.00 -0.274 OA BRANCH 16 19 ATOM 19 C LIG 1 3.369 -1.638 -1.066 0.00 0.00 +0.110 C ATOM 20 C LIG 1 4.736 -0.932 -1.329 0.00 0.00 +0.035 C ATOM 21 C LIG 1 5.874 -1.487 -0.477 0.00 0.00 +0.003 C ATOM 22 C LIG 1 5.596 -1.307 1.014 0.00 0.00 +0.000 C ATOM 23 C LIG 1 4.111 -1.393 1.361 0.00 0.00 +0.003 C ATOM 24 C LIG 1 3.347 -2.257 0.358 0.00 0.00 +0.035 C BRANCH 19 25 ATOM 25 C LIG 1 3.163 -2.664 -2.229 0.00 0.00 +0.234 C ATOM 26 O LIG 1 2.533 -2.386 -3.253 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 3.835 -3.850 -2.181 0.00 0.00 -0.328 N ATOM 28 H LIG 1 4.104 -4.275 -1.306 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 3.603 -4.495 -2.928 0.00 0.00 +0.145 HD ENDBRANCH 19 25 ENDBRANCH 16 19 ENDBRANCH 1 15 BRANCH 1 30 ATOM 30 C LIG 1 0.419 1.628 -1.073 0.00 0.00 +0.033 C BRANCH 30 31 ATOM 31 C LIG 1 -0.554 2.736 -1.499 0.00 0.00 +0.023 C BRANCH 31 32 ATOM 32 C LIG 1 -0.455 3.976 -0.609 0.00 0.00 +0.115 C BRANCH 32 33 ATOM 33 N LIG 1 -0.882 3.664 0.742 0.00 0.00 -0.356 N ATOM 34 H LIG 1 -1.188 2.698 0.883 0.00 0.00 +0.162 HD BRANCH 33 35 ATOM 35 C LIG 1 -1.311 4.552 1.659 0.00 0.00 +0.188 C ATOM 36 N LIG 1 -1.991 4.227 2.699 0.00 0.00 -0.269 NA ATOM 37 H LIG 1 -2.131 3.214 2.681 0.00 0.00 +0.190 HD BRANCH 35 38 ATOM 38 N LIG 1 -0.981 5.840 1.460 0.00 0.00 -0.370 N ATOM 39 H LIG 1 -1.234 6.374 2.286 0.00 0.00 +0.159 HD ATOM 40 H LIG 1 0.000 5.958 1.250 0.00 0.00 +0.159 HD ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 13