REMARK Name = BDB036687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.920 -1.637 -0.473 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.527 -0.358 -0.372 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.374 0.387 0.804 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.607 -0.177 1.820 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.984 -1.411 1.755 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.310 -1.507 3.004 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.557 -0.441 3.775 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.352 0.399 3.022 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.158 -2.171 0.583 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.590 -3.588 -1.818 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.134 -2.281 -1.673 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.305 0.095 -1.466 0.00 0.00 -0.295 N ATOM 13 H LIG 1 3.055 -0.413 -2.312 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.222 1.067 -1.636 0.00 0.00 +0.145 A ATOM 15 N LIG 1 4.561 1.515 -2.850 0.00 0.00 -0.158 NA ATOM 16 N LIG 1 5.503 2.441 -2.614 0.00 0.00 -0.280 N ATOM 17 H LIG 1 5.905 2.935 -3.402 0.00 0.00 +0.189 HD ATOM 18 C LIG 1 5.810 2.570 -1.296 0.00 0.00 +0.041 A ATOM 19 C LIG 1 4.998 1.688 -0.628 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 6.856 3.523 -0.682 0.00 0.00 +0.037 C ATOM 21 C LIG 1 8.269 3.487 -1.199 0.00 0.00 +0.010 C ATOM 22 C LIG 1 7.958 2.946 0.166 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.535 -2.484 3.518 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.950 -2.239 4.416 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.576 -3.432 2.612 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.753 -4.402 1.919 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.616 -3.890 3.511 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.344 -2.329 1.454 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.409 -2.639 0.097 0.00 0.00 +0.152 A ATOM 30 C LIG 1 -2.919 -1.707 -0.819 0.00 0.00 +0.071 A ATOM 31 C LIG 1 -3.433 -0.466 -0.420 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -3.424 -0.220 0.963 0.00 0.00 +0.071 A ATOM 33 C LIG 1 -2.874 -1.113 1.899 0.00 0.00 +0.152 A BRANCH 29 34 ATOM 34 O LIG 1 -1.923 -3.805 -0.429 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -2.953 -4.795 -0.484 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 N LIG 1 -3.932 0.453 -1.337 0.00 0.00 -0.327 N ATOM 37 C LIG 1 -4.311 -0.007 -2.675 0.00 0.00 +0.129 C BRANCH 36 38 ATOM 38 C LIG 1 -3.902 1.924 -1.159 0.00 0.00 +0.101 C ATOM 39 C LIG 1 -2.703 2.511 -0.404 0.00 0.00 +0.182 C ATOM 40 O LIG 1 -3.226 3.161 0.769 0.00 0.00 -0.378 OA ATOM 41 C LIG 1 -4.571 3.539 0.456 0.00 0.00 +0.162 C ATOM 42 C LIG 1 -5.124 2.431 -0.410 0.00 0.00 +0.052 C ENDBRANCH 36 38 ENDBRANCH 31 36 BRANCH 33 43 ATOM 43 O LIG 1 -2.860 -0.860 3.247 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -2.925 0.508 3.647 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 11