REMARK Name = BDB054573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.013 -1.580 -1.384 0.00 0.00 +0.067 C ATOM 2 C LIG 1 0.098 -0.928 -0.033 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -1.084 -0.913 0.692 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -1.115 -0.355 1.881 0.00 0.00 +0.167 A ATOM 5 C LIG 1 0.108 0.232 2.408 0.00 0.00 +0.179 A ATOM 6 N LIG 1 1.265 0.192 1.671 0.00 0.00 -0.295 N ATOM 7 C LIG 1 2.230 0.813 2.433 0.00 0.00 +0.076 A ATOM 8 C LIG 1 1.570 1.206 3.586 0.00 0.00 +0.140 A ATOM 9 N LIG 1 0.248 0.836 3.569 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 1.250 -0.399 0.422 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 3.732 1.060 2.140 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.462 0.670 1.044 0.00 0.00 +0.118 A ATOM 13 N LIG 1 5.733 1.153 1.237 0.00 0.00 -0.262 N ATOM 14 N LIG 1 5.885 1.775 2.425 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 4.662 1.735 2.959 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 6.891 0.932 0.380 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 6.768 1.617 -0.966 0.00 0.00 +0.240 C ATOM 18 N LIG 1 7.819 1.608 -1.842 0.00 0.00 -0.269 N ATOM 19 H LIG 1 7.631 2.130 -2.687 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 5.739 2.188 -1.343 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 9.055 0.971 -1.732 0.00 0.00 +0.125 A ATOM 22 N LIG 1 9.329 0.200 -0.664 0.00 0.00 -0.240 NA ATOM 23 C LIG 1 10.543 -0.396 -0.614 0.00 0.00 +0.113 A ATOM 24 C LIG 1 11.507 -0.263 -1.596 0.00 0.00 +0.020 A ATOM 25 C LIG 1 11.209 0.528 -2.696 0.00 0.00 +0.005 A ATOM 26 C LIG 1 9.966 1.154 -2.768 0.00 0.00 +0.044 A ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 27 ATOM 27 N LIG 1 -2.258 -0.298 2.659 0.00 0.00 -0.290 N ATOM 28 H LIG 1 -2.097 0.179 3.545 0.00 0.00 +0.154 HD BRANCH 27 29 ATOM 29 C LIG 1 -3.511 -0.752 2.418 0.00 0.00 +0.091 A ATOM 30 S LIG 1 -4.786 -0.536 3.550 0.00 0.00 +0.027 S ATOM 31 N LIG 1 -5.960 -1.292 2.666 0.00 0.00 -0.212 NA ATOM 32 C LIG 1 -5.438 -1.698 1.505 0.00 0.00 +0.066 A ATOM 33 C LIG 1 -4.037 -1.429 1.337 0.00 0.00 +0.057 A BRANCH 32 34 ATOM 34 C LIG 1 -6.311 -2.425 0.513 0.00 0.00 +0.140 C BRANCH 34 35 ATOM 35 N LIG 1 -6.888 -1.571 -0.535 0.00 0.00 -0.296 NA ATOM 36 C LIG 1 -7.954 -0.683 -0.052 0.00 0.00 +0.088 C ATOM 37 C LIG 1 -8.200 0.538 -0.964 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -9.583 1.135 -0.716 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -8.010 0.160 -2.433 0.00 0.00 +0.006 C ATOM 40 C LIG 1 -6.613 -0.420 -2.679 0.00 0.00 +0.016 C ATOM 41 C LIG 1 -5.921 -0.909 -1.401 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 8