REMARK Name = BDB061559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.152 0.013 -0.543 0.00 0.00 +0.095 A ATOM 2 C LIG 1 -0.864 1.018 -1.455 0.00 0.00 +0.117 A ATOM 3 C LIG 1 0.482 1.305 -1.664 0.00 0.00 +0.142 A ATOM 4 N LIG 1 1.451 0.608 -1.040 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.087 -0.350 -0.177 0.00 0.00 +0.191 A ATOM 6 N LIG 1 -0.180 -0.681 0.092 0.00 0.00 -0.220 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.171 -2.224 0.007 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -5.107 -1.297 0.492 0.00 0.00 +0.204 A ATOM 9 C LIG 1 -4.763 0.053 0.614 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -3.470 0.480 0.313 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -2.516 -0.422 -0.185 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.885 -1.778 -0.322 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 -3.674 -4.486 -0.576 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -4.603 -3.522 -0.097 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 -6.378 -1.716 0.805 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 -6.450 -2.030 2.196 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 -5.633 1.001 1.090 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -6.648 1.284 0.122 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 -1.890 1.707 -2.171 0.00 0.00 +0.105 C ATOM 20 N LIG 1 -2.725 2.285 -2.734 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 N LIG 1 0.859 2.289 -2.604 0.00 0.00 -0.322 N ATOM 22 H LIG 1 0.339 3.151 -2.416 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 2.292 2.629 -2.625 0.00 0.00 +0.166 C BRANCH 23 24 ATOM 24 C LIG 1 2.748 3.519 -1.492 0.00 0.00 +0.095 A ATOM 25 S LIG 1 4.410 3.577 -1.048 0.00 0.00 -0.079 S ATOM 26 C LIG 1 4.027 4.714 0.177 0.00 0.00 +0.066 A ATOM 27 C LIG 1 2.674 4.978 0.163 0.00 0.00 +0.119 A ATOM 28 N LIG 1 1.944 4.303 -0.796 0.00 0.00 -0.251 NA ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 3 21 BRANCH 5 29 ATOM 29 S LIG 1 2.337 -1.276 0.673 0.00 0.00 -0.081 S BRANCH 29 30 ATOM 30 C LIG 1 3.823 -0.391 0.111 0.00 0.00 +0.112 C BRANCH 30 31 ATOM 31 C LIG 1 5.075 -0.948 0.745 0.00 0.00 -0.037 A ATOM 32 C LIG 1 5.736 -2.046 0.174 0.00 0.00 +0.004 A ATOM 33 C LIG 1 6.887 -2.566 0.769 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.386 -1.998 1.940 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.735 -0.909 2.519 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.583 -0.388 1.927 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 11