REMARK Name = BDB031905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.676 -2.581 0.660 0.00 0.00 -0.041 A ATOM 2 C LIG 1 1.473 -2.117 -0.654 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.346 -1.332 -0.922 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.599 -1.001 0.038 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.568 -0.201 -0.648 0.00 0.00 +0.152 A ATOM 6 N LIG 1 -1.239 -0.054 -1.935 0.00 0.00 -0.158 NA ATOM 7 C LIG 1 -0.417 -1.482 1.348 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.094 -0.736 -2.070 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.346 -0.758 -2.982 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 0.713 -2.265 1.634 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.783 0.867 0.113 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.157 -0.258 0.671 0.00 0.00 +0.052 A ATOM 13 C LIG 1 4.692 -1.518 0.450 0.00 0.00 -0.007 A ATOM 14 C LIG 1 4.297 -2.901 0.885 0.00 0.00 +0.081 C ATOM 15 C LIG 1 2.881 -3.430 0.994 0.00 0.00 +0.040 C ATOM 16 C LIG 1 5.380 -3.788 0.313 0.00 0.00 +0.228 C ATOM 17 N LIG 1 6.249 -2.969 -0.386 0.00 0.00 -0.284 N ATOM 18 H LIG 1 7.066 -3.321 -0.859 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 5.449 -4.997 0.451 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 3.703 -3.162 2.239 0.00 0.00 +0.031 C ATOM 21 C LIG 1 5.864 -1.629 -0.313 0.00 0.00 +0.038 A ATOM 22 C LIG 1 6.509 -0.547 -0.874 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.952 0.717 -0.656 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 4.723 3.230 -0.171 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.159 2.053 0.392 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -2.651 0.304 -0.012 0.00 0.00 -0.293 N ATOM 27 H LIG 1 -2.763 0.097 0.978 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.723 1.111 -0.455 0.00 0.00 +0.095 A ATOM 29 C LIG 1 -4.735 1.484 0.452 0.00 0.00 +0.237 A ATOM 30 N LIG 1 -5.813 2.246 0.152 0.00 0.00 -0.204 NA ATOM 31 C LIG 1 -5.894 2.666 -1.129 0.00 0.00 +0.118 A ATOM 32 C LIG 1 -4.960 2.373 -2.108 0.00 0.00 +0.038 A ATOM 33 C LIG 1 -3.865 1.582 -1.760 0.00 0.00 +0.031 A BRANCH 31 34 ATOM 34 S LIG 1 -7.334 3.689 -1.433 0.00 0.00 +0.004 S ATOM 35 O LIG 1 -7.434 3.932 -3.074 0.00 0.00 -0.156 OA ATOM 36 C LIG 1 -8.587 2.466 -0.983 0.00 0.00 +0.113 C ENDBRANCH 31 34 BRANCH 29 37 ATOM 37 O LIG 1 -4.584 1.009 1.750 0.00 0.00 -0.478 OA ATOM 38 C LIG 1 -5.618 1.443 2.628 0.00 0.00 +0.279 C ENDBRANCH 29 37 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6