REMARK Name = BDB052058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.166 -0.213 1.595 0.00 0.00 +0.087 A ATOM 2 C LIG 1 -2.135 1.150 1.867 0.00 0.00 +0.048 A ATOM 3 S LIG 1 -0.782 1.486 2.884 0.00 0.00 -0.060 S ATOM 4 C LIG 1 -0.351 -0.167 2.856 0.00 0.00 +0.136 A ATOM 5 N LIG 1 -1.137 -0.953 2.162 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.994 -2.235 -0.893 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -3.630 -2.502 -1.002 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.717 -1.836 -0.178 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -3.151 -0.887 0.758 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -4.522 -0.637 0.877 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.432 -1.304 0.052 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -5.588 -3.745 -2.627 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -5.987 -2.808 -1.635 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -2.976 2.257 1.408 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -3.628 3.096 2.321 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -4.442 4.139 1.869 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -4.619 4.364 0.502 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -3.973 3.532 -0.413 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.157 2.488 0.038 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 -5.441 5.413 0.199 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 -5.633 5.703 -1.181 0.00 0.00 +0.277 C ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 22 ATOM 22 S LIG 1 1.060 -0.773 3.700 0.00 0.00 -0.099 S BRANCH 22 23 ATOM 23 C LIG 1 1.091 -2.512 3.166 0.00 0.00 +0.080 C BRANCH 23 24 ATOM 24 C LIG 1 1.546 -2.725 1.724 0.00 0.00 +0.052 C BRANCH 24 25 ATOM 25 C LIG 1 2.977 -2.271 1.451 0.00 0.00 +0.230 C BRANCH 25 26 ATOM 26 O LIG 1 3.286 -2.624 0.093 0.00 0.00 -0.490 OA BRANCH 26 27 ATOM 27 C LIG 1 4.447 -2.017 -0.308 0.00 0.00 +0.139 A ATOM 28 C LIG 1 4.422 -0.831 -1.047 0.00 0.00 +0.086 A ATOM 29 CL LIG 1 2.931 -0.060 -1.444 0.00 0.00 -0.080 Cl ATOM 30 C LIG 1 5.617 -0.242 -1.474 0.00 0.00 +0.069 A ATOM 31 C LIG 1 6.836 -0.848 -1.173 0.00 0.00 +0.123 A ATOM 32 C LIG 1 6.849 -2.049 -0.456 0.00 0.00 +0.049 A ATOM 33 C LIG 1 5.660 -2.639 -0.028 0.00 0.00 +0.051 A BRANCH 31 34 ATOM 34 O LIG 1 8.076 -0.389 -1.515 0.00 0.00 -0.481 OA BRANCH 34 35 ATOM 35 C LIG 1 8.176 0.850 -2.196 0.00 0.00 +0.349 C BRANCH 35 36 ATOM 36 C LIG 1 7.924 2.091 -1.354 0.00 0.00 +0.343 C ATOM 37 O LIG 1 7.358 3.105 -1.735 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 8.421 2.015 -0.104 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 8.187 2.872 0.309 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 14