REMARK Name = BDB046235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.553 -2.293 2.544 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.761 -2.309 1.992 0.00 0.00 -0.492 OA BRANCH 2 4 ATOM 3 C LIG 1 -2.548 -1.306 0.838 0.00 0.00 -0.002 A ATOM 4 C LIG 1 -1.286 -1.166 1.451 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -0.663 0.086 1.462 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -1.282 1.194 0.876 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -2.535 1.063 0.288 0.00 0.00 +0.129 A ATOM 8 C LIG 1 -3.158 -0.184 0.248 0.00 0.00 +0.053 A BRANCH 3 9 ATOM 9 C LIG 1 -3.260 -2.640 0.765 0.00 0.00 +0.038 C BRANCH 9 11 ATOM 10 C LIG 1 -1.693 -3.831 -0.863 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -3.108 -3.343 -0.588 0.00 0.00 +0.001 C ENDBRANCH 9 11 ENDBRANCH 3 9 BRANCH 7 12 ATOM 12 O LIG 1 -3.069 2.187 -0.300 0.00 0.00 -0.456 OA BRANCH 12 13 ATOM 13 C LIG 1 -4.404 2.443 -0.084 0.00 0.00 +0.128 A ATOM 14 C LIG 1 -4.979 2.424 1.188 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -6.333 2.728 1.343 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -7.118 3.058 0.230 0.00 0.00 -0.050 A ATOM 17 C LIG 1 -8.564 3.419 0.402 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -6.521 3.111 -1.036 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -5.167 2.807 -1.192 0.00 0.00 +0.046 A ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 1.604 -2.473 1.455 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 C LIG 1 3.010 -2.500 2.041 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 3.982 -2.708 1.017 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 4.495 -1.624 0.364 0.00 0.00 +0.121 A ATOM 24 C LIG 1 5.517 -1.922 -0.538 0.00 0.00 +0.046 A ATOM 25 C LIG 1 6.135 -0.912 -1.283 0.00 0.00 +0.013 A ATOM 26 C LIG 1 5.742 0.426 -1.143 0.00 0.00 -0.006 A ATOM 27 C LIG 1 4.710 0.714 -0.237 0.00 0.00 +0.013 A ATOM 28 C LIG 1 4.091 -0.299 0.509 0.00 0.00 +0.046 A BRANCH 26 29 ATOM 29 C LIG 1 6.389 1.479 -1.934 0.00 0.00 +0.084 A ATOM 30 C LIG 1 7.692 1.637 -2.223 0.00 0.00 +0.208 A ATOM 31 N LIG 1 7.971 2.724 -2.994 0.00 0.00 -0.287 N ATOM 32 H LIG 1 8.885 2.998 -3.314 0.00 0.00 +0.172 HD ATOM 33 C LIG 1 6.887 3.484 -3.362 0.00 0.00 +0.291 A ATOM 34 O LIG 1 6.908 4.492 -4.046 0.00 0.00 -0.260 OA ATOM 35 S LIG 1 5.439 2.753 -2.667 0.00 0.00 -0.023 S BRANCH 30 36 ATOM 36 O LIG 1 8.718 0.842 -1.821 0.00 0.00 -0.493 OA ATOM 37 H LIG 1 9.544 1.251 -2.123 0.00 0.00 +0.294 HD ENDBRANCH 30 36 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12