REMARK Name = BDB045539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.133 -0.584 0.105 0.00 0.00 +0.272 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.593 -0.535 -1.322 0.00 0.00 +0.303 C BRANCH 2 3 ATOM 3 O LIG 1 -0.362 0.521 -1.460 0.00 0.00 -0.390 OA BRANCH 3 6 ATOM 4 C LIG 1 -2.186 2.431 -1.476 0.00 0.00 +0.069 C ATOM 5 C LIG 1 -2.511 1.004 -1.078 0.00 0.00 +0.084 C ATOM 6 N LIG 1 -1.626 0.049 -1.072 0.00 0.00 -0.089 NA BRANCH 5 7 ATOM 7 C LIG 1 -3.908 0.685 -0.661 0.00 0.00 -0.001 A ATOM 8 C LIG 1 -4.728 1.639 -0.057 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -6.032 1.301 0.326 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -6.551 0.006 0.130 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -5.705 -0.939 -0.477 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -4.400 -0.609 -0.862 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 C LIG 1 -7.931 -0.322 0.548 0.00 0.00 +0.071 A ATOM 14 N LIG 1 -8.821 0.704 0.494 0.00 0.00 -0.255 NA ATOM 15 C LIG 1 -10.098 0.457 0.862 0.00 0.00 +0.111 A ATOM 16 C LIG 1 -10.550 -0.776 1.295 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -9.637 -1.818 1.359 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -8.313 -1.592 0.983 0.00 0.00 +0.028 A ENDBRANCH 10 13 ENDBRANCH 5 7 ENDBRANCH 3 6 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 O LIG 1 1.967 0.545 0.391 0.00 0.00 -0.489 OA BRANCH 19 20 ATOM 20 C LIG 1 3.298 0.479 0.093 0.00 0.00 +0.121 A ATOM 21 C LIG 1 3.949 -0.554 -0.579 0.00 0.00 +0.046 A ATOM 22 C LIG 1 5.327 -0.482 -0.820 0.00 0.00 +0.007 A ATOM 23 C LIG 1 6.072 0.627 -0.397 0.00 0.00 -0.042 A ATOM 24 C LIG 1 5.414 1.660 0.280 0.00 0.00 +0.007 A ATOM 25 C LIG 1 4.039 1.584 0.517 0.00 0.00 +0.046 A BRANCH 23 26 ATOM 26 C LIG 1 7.561 0.702 -0.647 0.00 0.00 +0.083 C BRANCH 26 27 ATOM 27 C LIG 1 8.365 -0.142 0.291 0.00 0.00 +0.058 A ATOM 28 C LIG 1 8.989 -1.308 0.057 0.00 0.00 +0.204 A ATOM 29 N LIG 1 9.666 -1.811 1.122 0.00 0.00 -0.287 N ATOM 30 H LIG 1 10.172 -2.681 1.079 0.00 0.00 +0.172 HD ATOM 31 C LIG 1 9.631 -1.069 2.273 0.00 0.00 +0.291 A ATOM 32 O LIG 1 10.167 -1.328 3.336 0.00 0.00 -0.260 OA ATOM 33 S LIG 1 8.663 0.375 1.947 0.00 0.00 -0.028 S BRANCH 28 34 ATOM 34 O LIG 1 9.033 -2.042 -1.083 0.00 0.00 -0.493 OA ATOM 35 H LIG 1 8.519 -1.589 -1.771 0.00 0.00 +0.294 HD ENDBRANCH 28 34 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 10