REMARK Name = BDB036584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.178 2.205 -1.049 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.692 1.213 -0.167 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.920 0.782 0.921 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.660 1.353 1.066 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.129 2.311 0.225 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.154 2.572 0.775 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.380 1.824 1.858 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.762 1.066 2.044 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.900 2.760 -0.863 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.562 3.505 -3.022 0.00 0.00 +0.277 C ATOM 11 O LIG 1 4.037 2.563 -2.067 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.984 0.688 -0.447 0.00 0.00 -0.297 N ATOM 13 H LIG 1 5.444 1.277 -1.145 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.549 -0.476 -0.051 0.00 0.00 +0.119 A ATOM 15 N LIG 1 6.885 -0.700 -0.283 0.00 0.00 -0.264 N ATOM 16 H LIG 1 7.548 -0.069 -0.716 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 7.329 -1.895 0.143 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.235 -2.452 0.662 0.00 0.00 +0.068 A ATOM 19 C LIG 1 5.099 -1.628 0.555 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 6.217 -3.868 1.295 0.00 0.00 +0.040 C ATOM 21 C LIG 1 6.031 -3.996 2.787 0.00 0.00 +0.010 C ATOM 22 C LIG 1 7.364 -4.305 2.169 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -1.063 3.478 0.243 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.888 3.878 -0.673 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -2.696 3.488 0.635 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.326 4.337 -0.361 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.795 3.815 2.041 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.232 1.833 0.310 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.906 1.242 -0.920 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.241 -0.092 -1.180 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -3.967 -0.834 -0.241 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -4.343 -0.217 0.961 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.965 1.102 1.246 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 -2.206 1.936 -1.878 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -3.063 2.275 -2.973 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -4.434 1.677 2.393 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -3.784 1.145 3.550 0.00 0.00 +0.277 C ENDBRANCH 33 36 BRANCH 31 38 ATOM 38 C LIG 1 -4.344 -2.274 -0.516 0.00 0.00 +0.119 C BRANCH 38 39 ATOM 39 N LIG 1 -5.798 -2.504 -0.529 0.00 0.00 -0.304 NA ATOM 40 C LIG 1 -6.436 -1.873 -1.687 0.00 0.00 +0.104 C ATOM 41 C LIG 1 -6.077 -3.941 -0.531 0.00 0.00 +0.104 C ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 11