REMARK Name = BDB046077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.552 1.971 0.076 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -1.411 1.027 1.125 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -0.270 0.180 1.145 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.168 -0.769 2.191 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.138 -0.881 3.188 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.239 -0.042 3.173 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.703 0.331 0.118 0.00 0.00 +0.060 A ATOM 8 C LIG 1 0.543 1.284 -0.892 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -2.369 0.903 2.157 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.574 2.107 -0.909 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -2.692 2.829 0.018 0.00 0.00 -0.216 N ATOM 12 H LIG 1 -2.549 3.823 0.193 0.00 0.00 +0.174 HD BRANCH 11 13 ATOM 13 S LIG 1 -3.881 2.534 -1.141 0.00 0.00 +0.072 S ATOM 14 O LIG 1 -4.724 3.712 -1.148 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 -3.272 2.051 -2.361 0.00 0.00 -0.150 OA BRANCH 13 19 ATOM 16 C LIG 1 -6.303 -0.867 0.716 0.00 0.00 +0.120 A ATOM 17 C LIG 1 -5.224 -1.145 -0.130 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -4.481 -0.111 -0.704 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -4.816 1.213 -0.412 0.00 0.00 +0.109 A ATOM 20 C LIG 1 -5.902 1.505 0.417 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -6.641 0.462 0.984 0.00 0.00 +0.047 A BRANCH 16 23 ATOM 22 C LIG 1 -8.059 -1.749 2.055 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -6.939 -1.973 1.208 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 13 19 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 7 24 ATOM 24 N LIG 1 1.893 -0.470 0.013 0.00 0.00 -0.192 N BRANCH 24 25 ATOM 25 S LIG 1 3.148 -0.110 1.101 0.00 0.00 +0.075 S ATOM 26 O LIG 1 3.058 1.277 1.511 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 3.217 -1.177 2.078 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 4.597 -0.229 0.075 0.00 0.00 +0.109 A ATOM 29 C LIG 1 4.879 0.807 -0.821 0.00 0.00 +0.032 A ATOM 30 C LIG 1 6.014 0.733 -1.634 0.00 0.00 +0.047 A ATOM 31 C LIG 1 6.869 -0.368 -1.545 0.00 0.00 +0.120 A ATOM 32 C LIG 1 6.583 -1.390 -0.632 0.00 0.00 +0.047 A ATOM 33 C LIG 1 5.455 -1.323 0.188 0.00 0.00 +0.032 A BRANCH 31 34 ATOM 34 O LIG 1 8.002 -0.567 -2.285 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 8.392 0.483 -3.161 0.00 0.00 +0.277 C ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 1.720 -1.878 -0.419 0.00 0.00 +0.251 C BRANCH 36 37 ATOM 37 C LIG 1 2.695 -2.301 -1.487 0.00 0.00 +0.324 C ATOM 38 O LIG 1 3.248 -3.388 -1.557 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 O LIG 1 2.898 -1.374 -2.446 0.00 0.00 -0.479 OA ATOM 40 H LIG 1 3.567 -1.781 -3.038 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 7 24 TORSDOF 11