REMARK Name = BDB061578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.545 -1.695 -0.683 0.00 0.00 +0.190 A ATOM 2 N LIG 1 -0.308 -0.682 -0.506 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 -1.624 -0.976 -0.353 0.00 0.00 +0.094 A ATOM 4 C LIG 1 -2.093 -2.280 -0.353 0.00 0.00 +0.110 A ATOM 5 C LIG 1 -1.129 -3.256 -0.530 0.00 0.00 +0.127 A ATOM 6 N LIG 1 0.182 -2.980 -0.710 0.00 0.00 -0.214 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.471 0.220 -0.174 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -2.162 1.151 0.838 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -2.929 2.304 1.024 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -4.040 2.517 0.194 0.00 0.00 +0.204 A ATOM 11 C LIG 1 -4.363 1.619 -0.836 0.00 0.00 +0.166 A ATOM 12 C LIG 1 -3.568 0.483 -1.016 0.00 0.00 +0.059 A BRANCH 9 13 ATOM 13 O LIG 1 -2.693 3.255 1.982 0.00 0.00 -0.491 OA ATOM 14 C LIG 1 -1.478 3.164 2.713 0.00 0.00 +0.277 C ENDBRANCH 9 13 BRANCH 10 15 ATOM 15 O LIG 1 -4.782 3.668 0.344 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 -5.858 3.434 1.251 0.00 0.00 +0.277 C ENDBRANCH 10 15 BRANCH 11 17 ATOM 17 O LIG 1 -5.449 1.944 -1.607 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -5.931 0.960 -2.512 0.00 0.00 +0.277 C ENDBRANCH 11 17 ENDBRANCH 3 7 BRANCH 4 19 ATOM 19 C LIG 1 -3.472 -2.595 -0.168 0.00 0.00 +0.104 C ATOM 20 N LIG 1 -4.602 -2.834 -0.058 0.00 0.00 -0.191 NA ENDBRANCH 4 19 BRANCH 1 21 ATOM 21 S LIG 1 2.269 -1.361 -0.899 0.00 0.00 -0.081 S BRANCH 21 22 ATOM 22 C LIG 1 2.281 0.441 -0.648 0.00 0.00 +0.112 C BRANCH 22 26 ATOM 23 C LIG 1 6.306 2.007 -0.922 0.00 0.00 +0.120 A ATOM 24 C LIG 1 5.818 1.531 0.295 0.00 0.00 +0.046 A ATOM 25 C LIG 1 4.515 1.027 0.383 0.00 0.00 +0.008 A ATOM 26 C LIG 1 3.681 0.996 -0.743 0.00 0.00 -0.037 A ATOM 27 C LIG 1 4.180 1.467 -1.964 0.00 0.00 +0.008 A ATOM 28 C LIG 1 5.481 1.970 -2.047 0.00 0.00 +0.046 A BRANCH 23 30 ATOM 29 C LIG 1 8.434 2.576 -0.029 0.00 0.00 +0.277 C ATOM 30 O LIG 1 7.553 2.522 -1.144 0.00 0.00 -0.495 OA ENDBRANCH 23 30 ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 1 21 BRANCH 5 31 ATOM 31 S LIG 1 -1.505 -5.004 -0.539 0.00 0.00 -0.027 S BRANCH 31 32 ATOM 32 C LIG 1 -0.796 -5.341 0.996 0.00 0.00 +0.215 A ATOM 33 N LIG 1 0.426 -5.917 1.174 0.00 0.00 -0.223 N ATOM 34 C LIG 1 1.383 -6.372 0.205 0.00 0.00 +0.177 C ATOM 35 N LIG 1 0.696 -5.985 2.490 0.00 0.00 -0.043 NA ATOM 36 N LIG 1 -0.363 -5.454 3.090 0.00 0.00 -0.022 NA ATOM 37 N LIG 1 -1.298 -5.039 2.171 0.00 0.00 -0.101 NA ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 11