REMARK Name = BDB052012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.789 0.983 0.536 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.115 -0.366 0.630 0.00 0.00 +0.047 A ATOM 3 S LIG 1 0.324 -1.277 0.896 0.00 0.00 -0.068 S ATOM 4 C LIG 1 1.247 0.170 0.892 0.00 0.00 +0.117 A ATOM 5 N LIG 1 0.556 1.278 0.724 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -3.508 4.222 -0.130 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -3.646 3.034 -0.850 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.762 1.968 -0.648 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -1.733 2.071 0.295 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -1.589 3.272 1.002 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -2.471 4.340 0.795 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -4.320 6.421 0.260 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -4.438 5.181 -0.424 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -2.401 -1.067 0.589 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -2.646 -2.072 -0.351 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -3.884 -2.725 -0.389 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -4.919 -2.397 0.507 0.00 0.00 -0.042 A ATOM 18 C LIG 1 -4.657 -1.386 1.445 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -3.419 -0.732 1.486 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -6.267 -3.135 0.434 0.00 0.00 -0.013 C ATOM 21 C LIG 1 -6.899 -2.926 -0.959 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -6.046 -4.644 0.670 0.00 0.00 +0.015 C ATOM 23 C LIG 1 -7.299 -2.655 1.480 0.00 0.00 +0.015 C ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 2.732 0.115 1.097 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 3.312 -0.275 -0.153 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 4.665 -0.082 -0.194 0.00 0.00 +0.122 A ATOM 27 C LIG 1 5.162 0.616 -1.298 0.00 0.00 +0.052 A ATOM 28 C LIG 1 6.537 0.849 -1.435 0.00 0.00 -0.005 A ATOM 29 C LIG 1 7.056 1.632 -2.605 0.00 0.00 +0.047 C ATOM 30 C LIG 1 7.402 0.316 -0.470 0.00 0.00 +0.124 A ATOM 31 C LIG 1 6.909 -0.381 0.634 0.00 0.00 +0.049 A ATOM 32 C LIG 1 5.537 -0.592 0.766 0.00 0.00 +0.049 A BRANCH 30 33 ATOM 33 O LIG 1 8.753 0.521 -0.570 0.00 0.00 -0.481 OA BRANCH 33 34 ATOM 34 C LIG 1 9.387 -0.563 -1.242 0.00 0.00 +0.349 C BRANCH 34 35 ATOM 35 C LIG 1 10.042 -1.591 -0.321 0.00 0.00 +0.343 C ATOM 36 O LIG 1 10.046 -1.556 0.900 0.00 0.00 -0.247 OA BRANCH 35 37 ATOM 37 O LIG 1 10.651 -2.593 -1.007 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 10.583 -2.516 -1.977 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11