REMARK Name = BDB046236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.124 -0.796 -3.789 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.495 -0.384 -2.479 0.00 0.00 -0.492 OA BRANCH 2 4 ATOM 3 C LIG 1 -1.735 -0.753 -0.510 0.00 0.00 -0.002 A ATOM 4 C LIG 1 -1.549 -1.021 -1.881 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -2.429 -1.885 -2.543 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -3.491 -2.479 -1.857 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -3.688 -2.205 -0.508 0.00 0.00 +0.129 A ATOM 8 C LIG 1 -2.801 -1.368 0.170 0.00 0.00 +0.053 A BRANCH 3 9 ATOM 9 C LIG 1 -0.806 0.161 0.262 0.00 0.00 +0.042 C BRANCH 9 11 ATOM 10 C LIG 1 -1.199 2.347 -1.019 0.00 0.00 +0.007 C ATOM 11 C LIG 1 -1.207 1.649 0.341 0.00 0.00 -0.013 C ATOM 12 C LIG 1 -2.548 1.870 1.044 0.00 0.00 +0.007 C ENDBRANCH 9 11 ENDBRANCH 3 9 BRANCH 7 13 ATOM 13 O LIG 1 -4.737 -2.841 0.115 0.00 0.00 -0.456 OA BRANCH 13 14 ATOM 14 C LIG 1 -5.530 -2.084 0.949 0.00 0.00 +0.128 A ATOM 15 C LIG 1 -5.879 -2.652 2.175 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -6.703 -1.950 3.056 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -7.189 -0.691 2.703 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.857 -0.134 1.468 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.034 -0.833 0.584 0.00 0.00 +0.046 A ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 1.115 -0.025 -4.251 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 C LIG 1 2.338 -0.262 -3.364 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 2.238 0.552 -2.197 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 3.260 0.484 -1.293 0.00 0.00 +0.121 A ATOM 24 C LIG 1 3.120 1.328 -0.191 0.00 0.00 +0.046 A ATOM 25 C LIG 1 4.091 1.357 0.815 0.00 0.00 +0.013 A ATOM 26 C LIG 1 5.229 0.542 0.739 0.00 0.00 -0.006 A ATOM 27 C LIG 1 5.359 -0.302 -0.375 0.00 0.00 +0.013 A ATOM 28 C LIG 1 4.384 -0.332 -1.383 0.00 0.00 +0.046 A BRANCH 26 29 ATOM 29 C LIG 1 6.239 0.572 1.803 0.00 0.00 +0.084 A ATOM 30 C LIG 1 6.744 1.632 2.457 0.00 0.00 +0.208 A ATOM 31 N LIG 1 7.670 1.321 3.404 0.00 0.00 -0.287 N ATOM 32 H LIG 1 8.149 1.981 3.996 0.00 0.00 +0.172 HD ATOM 33 C LIG 1 7.941 -0.017 3.553 0.00 0.00 +0.291 A ATOM 34 O LIG 1 8.729 -0.515 4.338 0.00 0.00 -0.260 OA ATOM 35 S LIG 1 6.947 -0.911 2.401 0.00 0.00 -0.023 S BRANCH 30 36 ATOM 36 O LIG 1 6.430 2.939 2.256 0.00 0.00 -0.493 OA ATOM 37 H LIG 1 7.014 3.473 2.817 0.00 0.00 +0.294 HD ENDBRANCH 30 36 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12