REMARK Name = BDB031890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.881 -1.527 0.325 0.00 0.00 +0.152 A ATOM 2 C LIG 1 0.389 -1.738 -0.302 0.00 0.00 +0.041 A ATOM 3 C LIG 1 0.889 -2.899 0.271 0.00 0.00 +0.068 A ATOM 4 C LIG 1 2.129 -3.452 -0.071 0.00 0.00 +0.031 A ATOM 5 C LIG 1 2.918 -2.796 -1.034 0.00 0.00 -0.041 A ATOM 6 C LIG 1 2.408 -1.631 -1.633 0.00 0.00 +0.005 A ATOM 7 N LIG 1 -0.069 -3.295 1.159 0.00 0.00 -0.275 N ATOM 8 H LIG 1 -0.051 -4.108 1.763 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 1.163 -1.087 -1.280 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.142 -2.492 1.212 0.00 0.00 -0.158 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.264 -3.346 -1.450 0.00 0.00 +0.040 C ATOM 12 C LIG 1 5.555 -2.591 -1.204 0.00 0.00 +0.081 C ATOM 13 C LIG 1 5.682 -1.251 -0.537 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.699 -0.543 -1.193 0.00 0.00 +0.038 A ATOM 15 C LIG 1 7.087 0.732 -0.837 0.00 0.00 +0.027 A ATOM 16 C LIG 1 6.423 1.329 0.239 0.00 0.00 +0.047 A ATOM 17 C LIG 1 5.404 0.643 0.926 0.00 0.00 +0.120 A ATOM 18 N LIG 1 7.233 -1.330 -2.215 0.00 0.00 -0.284 N ATOM 19 H LIG 1 7.988 -1.065 -2.828 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 5.038 -0.653 0.536 0.00 0.00 +0.052 A ATOM 21 C LIG 1 6.619 -2.568 -2.278 0.00 0.00 +0.228 C ATOM 22 O LIG 1 6.867 -3.482 -3.046 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 5.260 -3.837 -0.419 0.00 0.00 +0.031 C BRANCH 17 24 ATOM 24 O LIG 1 4.696 1.129 1.993 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 4.999 2.449 2.425 0.00 0.00 +0.277 C ENDBRANCH 17 24 ENDBRANCH 5 11 BRANCH 1 26 ATOM 26 N LIG 1 -1.663 -0.468 0.005 0.00 0.00 -0.293 N ATOM 27 H LIG 1 -1.327 0.174 -0.708 0.00 0.00 +0.154 HD BRANCH 26 29 ATOM 28 C LIG 1 -3.515 1.117 -0.069 0.00 0.00 +0.238 A ATOM 29 C LIG 1 -2.918 -0.033 0.488 0.00 0.00 +0.095 A ATOM 30 C LIG 1 -3.633 -0.675 1.503 0.00 0.00 +0.032 A ATOM 31 C LIG 1 -4.866 -0.176 1.921 0.00 0.00 +0.051 A ATOM 32 C LIG 1 -5.349 0.958 1.289 0.00 0.00 +0.197 A ATOM 33 N LIG 1 -4.715 1.621 0.287 0.00 0.00 -0.191 NA BRANCH 32 34 ATOM 34 S LIG 1 -6.942 1.646 1.757 0.00 0.00 +0.078 S ATOM 35 O LIG 1 -7.561 0.708 2.675 0.00 0.00 -0.151 OA ATOM 36 O LIG 1 -6.731 3.025 2.149 0.00 0.00 -0.151 OA BRANCH 34 37 ATOM 37 N LIG 1 -7.866 1.617 0.317 0.00 0.00 -0.181 NA ATOM 38 C LIG 1 -7.469 2.562 -0.742 0.00 0.00 +0.131 C ATOM 39 C LIG 1 -8.212 0.282 -0.201 0.00 0.00 +0.131 C ENDBRANCH 34 37 ENDBRANCH 32 34 BRANCH 28 40 ATOM 40 O LIG 1 -2.783 1.747 -1.067 0.00 0.00 -0.475 OA BRANCH 40 42 ATOM 41 C LIG 1 -2.868 4.123 -0.545 0.00 0.00 +0.048 C ATOM 42 C LIG 1 -3.296 3.012 -1.490 0.00 0.00 +0.227 C ENDBRANCH 40 42 ENDBRANCH 28 40 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8