REMARK Name = BDB036626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.082 2.143 3.247 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.177 1.554 4.067 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 4.074 -0.123 2.820 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.582 0.007 1.498 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.879 0.766 0.552 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.688 1.351 0.972 0.00 0.00 +0.171 A ATOM 7 C LIG 1 2.162 1.236 2.243 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.960 1.990 2.183 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.779 2.520 0.971 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.866 2.121 0.214 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 2.866 0.485 3.204 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 4.376 -1.109 4.980 0.00 0.00 +0.277 C ATOM 13 O LIG 1 4.866 -0.873 3.666 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 5.796 -0.664 1.188 0.00 0.00 -0.297 N ATOM 15 H LIG 1 6.242 -0.975 2.054 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.270 -1.073 -0.011 0.00 0.00 +0.119 A ATOM 17 N LIG 1 7.556 -1.542 -0.113 0.00 0.00 -0.264 N ATOM 18 H LIG 1 8.248 -1.606 0.623 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 7.907 -1.931 -1.350 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.801 -1.715 -2.063 0.00 0.00 +0.068 A ATOM 21 C LIG 1 5.752 -1.188 -1.282 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 6.742 -2.037 -3.582 0.00 0.00 +0.040 C ATOM 23 C LIG 1 5.433 -2.143 -4.320 0.00 0.00 +0.010 C ATOM 24 C LIG 1 6.327 -0.956 -4.547 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -1.444 2.824 3.114 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.114 2.519 4.366 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.260 4.200 2.705 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.252 1.875 1.859 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.922 2.484 0.797 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.548 1.699 -0.181 0.00 0.00 +0.054 A ATOM 31 C LIG 1 -3.485 0.300 -0.137 0.00 0.00 -0.010 A ATOM 32 C LIG 1 -2.819 -0.304 0.938 0.00 0.00 +0.054 A ATOM 33 C LIG 1 -2.234 0.475 1.944 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.163 -0.553 -1.189 0.00 0.00 +0.174 C ATOM 35 O LIG 1 -3.951 0.034 -2.486 0.00 0.00 -0.367 OA ATOM 36 C LIG 1 -5.144 0.097 -3.274 0.00 0.00 +0.195 C ATOM 37 C LIG 1 -5.975 -1.205 -3.202 0.00 0.00 +0.087 C ATOM 38 C LIG 1 -5.212 -2.378 -3.829 0.00 0.00 +0.043 C ATOM 39 C LIG 1 -7.304 -1.012 -3.936 0.00 0.00 +0.043 C ATOM 40 O LIG 1 -6.296 -1.584 -1.848 0.00 0.00 -0.369 OA ATOM 41 C LIG 1 -5.651 -0.771 -0.860 0.00 0.00 +0.197 C ENDBRANCH 31 34 BRANCH 29 42 ATOM 42 O LIG 1 -3.101 3.838 0.738 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -2.298 4.422 -0.290 0.00 0.00 +0.277 C ENDBRANCH 29 42 BRANCH 33 44 ATOM 44 O LIG 1 -1.598 -0.160 2.981 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -2.545 -0.793 3.848 0.00 0.00 +0.277 C ENDBRANCH 33 44 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10