REMARK Name = BDB046355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.135 0.630 0.409 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.191 -0.041 -0.276 0.00 0.00 -0.492 OA BRANCH 2 4 ATOM 3 C LIG 1 -3.445 -0.716 -0.375 0.00 0.00 -0.002 A ATOM 4 C LIG 1 -2.463 0.108 0.209 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -2.826 1.006 1.220 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -4.152 1.087 1.654 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -5.126 0.284 1.070 0.00 0.00 +0.129 A ATOM 8 C LIG 1 -4.775 -0.629 0.075 0.00 0.00 +0.053 A BRANCH 3 9 ATOM 9 C LIG 1 -3.109 -1.718 -1.459 0.00 0.00 +0.038 C BRANCH 9 11 ATOM 10 C LIG 1 -1.722 -3.358 -0.077 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -2.956 -3.152 -0.945 0.00 0.00 +0.001 C ENDBRANCH 9 11 ENDBRANCH 3 9 BRANCH 7 12 ATOM 12 O LIG 1 -6.405 0.388 1.566 0.00 0.00 -0.456 OA BRANCH 12 13 ATOM 13 C LIG 1 -7.433 0.477 0.655 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -7.399 1.341 -0.444 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -8.493 1.407 -1.309 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -9.619 0.622 -1.062 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -10.967 0.705 -2.128 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -9.664 -0.224 0.046 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -8.570 -0.291 0.911 0.00 0.00 +0.048 A ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 1.178 0.202 -0.233 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 C LIG 1 2.374 0.865 0.438 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 3.554 0.413 -0.224 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 4.750 0.904 0.223 0.00 0.00 +0.121 A ATOM 24 C LIG 1 5.868 0.443 -0.483 0.00 0.00 +0.054 A ATOM 25 C LIG 1 7.168 0.851 -0.144 0.00 0.00 -0.003 A ATOM 26 C LIG 1 7.322 1.741 0.929 0.00 0.00 +0.009 A ATOM 27 C LIG 1 6.212 2.206 1.637 0.00 0.00 +0.004 A ATOM 28 C LIG 1 4.928 1.789 1.284 0.00 0.00 +0.045 A BRANCH 25 29 ATOM 29 C LIG 1 8.339 0.374 -0.886 0.00 0.00 +0.084 A ATOM 30 C LIG 1 9.521 -0.053 -0.411 0.00 0.00 +0.208 A ATOM 31 N LIG 1 10.412 -0.426 -1.369 0.00 0.00 -0.287 N ATOM 32 H LIG 1 11.347 -0.761 -1.204 0.00 0.00 +0.172 HD ATOM 33 C LIG 1 9.974 -0.303 -2.666 0.00 0.00 +0.291 A ATOM 34 O LIG 1 10.606 -0.573 -3.672 0.00 0.00 -0.260 OA ATOM 35 S LIG 1 8.323 0.320 -2.634 0.00 0.00 -0.023 S BRANCH 30 36 ATOM 36 O LIG 1 9.889 -0.147 0.894 0.00 0.00 -0.493 OA ATOM 37 H LIG 1 10.750 -0.591 0.925 0.00 0.00 +0.294 HD ENDBRANCH 30 36 ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12