REMARK Name = BDB046445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.603 -2.251 -2.823 0.00 0.00 +0.082 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.660 -1.052 -2.738 0.00 0.00 +0.232 C BRANCH 2 3 ATOM 3 O LIG 1 -0.297 -1.306 -1.710 0.00 0.00 -0.492 OA BRANCH 3 5 ATOM 4 C LIG 1 -2.119 -0.608 -0.396 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -1.230 -0.338 -1.453 0.00 0.00 +0.124 A ATOM 6 C LIG 1 -1.352 0.859 -2.160 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -2.353 1.776 -1.826 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -3.246 1.517 -0.787 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -3.127 0.325 -0.077 0.00 0.00 +0.053 A BRANCH 4 10 ATOM 10 C LIG 1 -2.036 -1.896 0.394 0.00 0.00 +0.038 C BRANCH 10 12 ATOM 11 C LIG 1 -2.697 -4.325 0.503 0.00 0.00 +0.004 C ATOM 12 C LIG 1 -2.785 -3.036 -0.299 0.00 0.00 +0.001 C ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 8 13 ATOM 13 O LIG 1 -4.173 2.499 -0.580 0.00 0.00 -0.489 OA BRANCH 13 14 ATOM 14 C LIG 1 -5.123 2.334 0.463 0.00 0.00 +0.173 C ATOM 15 C LIG 1 -6.322 1.490 0.037 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -7.443 1.916 0.978 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -7.077 3.317 1.466 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -5.785 3.681 0.748 0.00 0.00 +0.044 C ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 2.445 -2.418 -1.560 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 O LIG 1 3.334 -1.305 -1.459 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 4.152 -1.256 -0.363 0.00 0.00 +0.121 A ATOM 22 C LIG 1 4.971 -0.122 -0.299 0.00 0.00 +0.054 A ATOM 23 C LIG 1 5.870 0.073 0.761 0.00 0.00 -0.003 A ATOM 24 C LIG 1 5.928 -0.903 1.766 0.00 0.00 +0.009 A ATOM 25 C LIG 1 5.114 -2.036 1.709 0.00 0.00 +0.004 A ATOM 26 C LIG 1 4.228 -2.213 0.646 0.00 0.00 +0.045 A BRANCH 23 27 ATOM 27 C LIG 1 6.724 1.264 0.833 0.00 0.00 +0.084 A ATOM 28 C LIG 1 8.024 1.350 1.164 0.00 0.00 +0.208 A ATOM 29 N LIG 1 8.529 2.613 1.140 0.00 0.00 -0.287 N ATOM 30 H LIG 1 9.475 2.872 1.366 0.00 0.00 +0.172 HD ATOM 31 C LIG 1 7.639 3.601 0.792 0.00 0.00 +0.291 A ATOM 32 O LIG 1 7.877 4.794 0.712 0.00 0.00 -0.260 OA ATOM 33 S LIG 1 6.076 2.848 0.474 0.00 0.00 -0.023 S BRANCH 28 34 ATOM 34 O LIG 1 8.849 0.324 1.500 0.00 0.00 -0.493 OA ATOM 35 H LIG 1 9.745 0.683 1.583 0.00 0.00 +0.294 HD ENDBRANCH 28 34 ENDBRANCH 23 27 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 12