REMARK Name = BDB046242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.419 0.841 1.261 0.00 0.00 +0.082 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.006 0.753 -0.207 0.00 0.00 +0.232 C BRANCH 2 3 ATOM 3 O LIG 1 -1.281 1.340 -0.406 0.00 0.00 -0.492 OA BRANCH 3 5 ATOM 4 C LIG 1 -3.630 1.289 -0.330 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -2.410 0.602 -0.172 0.00 0.00 +0.124 A ATOM 6 C LIG 1 -2.423 -0.742 0.215 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -3.633 -1.405 0.441 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -4.839 -0.734 0.267 0.00 0.00 +0.129 A ATOM 9 C LIG 1 -4.841 0.612 -0.095 0.00 0.00 +0.053 A BRANCH 4 10 ATOM 10 C LIG 1 -3.682 2.752 -0.720 0.00 0.00 +0.038 C BRANCH 10 12 ATOM 11 C LIG 1 -2.710 3.769 1.411 0.00 0.00 +0.004 C ATOM 12 C LIG 1 -3.901 3.695 0.467 0.00 0.00 +0.001 C ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 8 13 ATOM 13 O LIG 1 -5.991 -1.433 0.542 0.00 0.00 -0.456 OA BRANCH 13 14 ATOM 14 C LIG 1 -7.022 -1.338 -0.366 0.00 0.00 +0.128 A ATOM 15 C LIG 1 -6.833 -1.473 -1.744 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -7.929 -1.404 -2.604 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -9.212 -1.216 -2.087 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -9.401 -1.104 -0.709 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -8.306 -1.172 0.153 0.00 0.00 +0.046 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 1.774 0.185 1.511 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 2.762 0.884 0.761 0.00 0.00 -0.488 OA BRANCH 21 22 ATOM 22 C LIG 1 3.993 0.305 0.599 0.00 0.00 +0.162 A ATOM 23 C LIG 1 4.577 -0.729 1.348 0.00 0.00 +0.162 A ATOM 24 C LIG 1 5.860 -1.186 0.995 0.00 0.00 +0.058 A ATOM 25 C LIG 1 6.591 -0.610 -0.060 0.00 0.00 -0.002 A ATOM 26 C LIG 1 6.004 0.441 -0.769 0.00 0.00 +0.013 A ATOM 27 C LIG 1 4.723 0.889 -0.443 0.00 0.00 +0.050 A BRANCH 25 28 ATOM 28 C LIG 1 7.937 -1.081 -0.410 0.00 0.00 +0.084 A ATOM 29 C LIG 1 8.474 -1.275 -1.626 0.00 0.00 +0.208 A ATOM 30 N LIG 1 9.762 -1.713 -1.610 0.00 0.00 -0.287 N ATOM 31 H LIG 1 10.326 -1.909 -2.422 0.00 0.00 +0.172 HD ATOM 32 C LIG 1 10.316 -1.885 -0.365 0.00 0.00 +0.291 A ATOM 33 O LIG 1 11.446 -2.268 -0.120 0.00 0.00 -0.260 OA ATOM 34 S LIG 1 9.100 -1.458 0.842 0.00 0.00 -0.023 S BRANCH 29 35 ATOM 35 O LIG 1 7.864 -1.086 -2.825 0.00 0.00 -0.493 OA ATOM 36 H LIG 1 8.484 -1.356 -3.519 0.00 0.00 +0.294 HD ENDBRANCH 29 35 ENDBRANCH 25 28 BRANCH 23 37 ATOM 37 O LIG 1 3.866 -1.266 2.389 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 4.602 -1.944 3.402 0.00 0.00 +0.277 C ENDBRANCH 23 37 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13