REMARK Name = BDB036500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.268 -0.043 -0.420 0.00 0.00 +0.078 A ATOM 2 C LIG 1 1.226 -0.715 -1.114 0.00 0.00 +0.142 A ATOM 3 C LIG 1 -0.116 -0.321 -0.973 0.00 0.00 +0.062 A ATOM 4 C LIG 1 -0.421 0.773 -0.140 0.00 0.00 +0.068 A ATOM 5 C LIG 1 0.623 1.414 0.502 0.00 0.00 +0.171 A ATOM 6 O LIG 1 0.138 2.452 1.233 0.00 0.00 -0.353 OA ATOM 7 N LIG 1 -1.234 2.522 1.081 0.00 0.00 -0.061 NA ATOM 8 C LIG 1 -1.567 1.500 0.283 0.00 0.00 +0.188 A ATOM 9 C LIG 1 1.964 1.051 0.404 0.00 0.00 +0.076 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 3.613 -0.470 -0.671 0.00 0.00 -0.297 N ATOM 11 H LIG 1 3.563 -1.468 -0.892 0.00 0.00 +0.154 HD BRANCH 10 16 ATOM 12 C LIG 1 6.591 0.258 1.139 0.00 0.00 +0.090 A ATOM 13 N LIG 1 6.332 1.457 0.596 0.00 0.00 -0.172 NA ATOM 14 N LIG 1 5.235 1.246 -0.162 0.00 0.00 -0.253 N ATOM 15 C LIG 1 4.797 2.302 -1.044 0.00 0.00 +0.174 C ATOM 16 C LIG 1 4.719 -0.021 -0.027 0.00 0.00 +0.121 A ATOM 17 C LIG 1 5.614 -0.699 0.768 0.00 0.00 +0.070 A BRANCH 12 18 ATOM 18 C LIG 1 7.785 0.040 2.018 0.00 0.00 +0.216 C BRANCH 18 20 ATOM 19 C LIG 1 9.305 -0.810 0.397 0.00 0.00 +0.194 C ATOM 20 O LIG 1 9.050 0.201 1.361 0.00 0.00 -0.377 OA ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 10 16 ENDBRANCH 1 10 BRANCH 2 21 ATOM 21 O LIG 1 1.642 -1.774 -1.893 0.00 0.00 -0.493 OA ATOM 22 C LIG 1 0.659 -2.404 -2.707 0.00 0.00 +0.277 C ENDBRANCH 2 21 BRANCH 8 23 ATOM 23 N LIG 1 -2.910 1.321 -0.025 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -3.529 1.975 0.457 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -3.567 -0.201 -0.283 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.376 -0.467 -1.694 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -3.052 -1.093 0.737 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -5.308 -0.031 0.041 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -5.785 0.946 0.928 0.00 0.00 +0.150 A ATOM 30 C LIG 1 -7.156 1.106 1.133 0.00 0.00 +0.048 A ATOM 31 C LIG 1 -8.054 0.261 0.491 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -7.583 -0.748 -0.353 0.00 0.00 +0.048 A ATOM 33 C LIG 1 -6.212 -0.908 -0.587 0.00 0.00 +0.150 A BRANCH 29 34 ATOM 34 O LIG 1 -4.938 1.813 1.566 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -4.800 1.471 2.951 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -5.691 -1.905 -1.366 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -6.592 -2.732 -2.091 0.00 0.00 +0.277 C ENDBRANCH 33 36 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 8 23 TORSDOF 10