REMARK Name = BDB052055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.526 -0.060 -1.359 0.00 0.00 +0.087 A ATOM 2 C LIG 1 -2.872 0.962 -2.237 0.00 0.00 +0.048 A ATOM 3 S LIG 1 -1.690 1.045 -3.492 0.00 0.00 -0.060 S ATOM 4 C LIG 1 -0.857 -0.273 -2.797 0.00 0.00 +0.136 A ATOM 5 N LIG 1 -1.389 -0.778 -1.710 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.621 -1.233 2.182 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -4.442 0.121 1.891 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.758 0.521 0.738 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -3.258 -0.434 -0.153 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -3.433 -1.792 0.148 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -4.112 -2.190 1.305 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -5.443 -2.846 3.721 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -5.299 -1.483 3.343 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -4.021 1.872 -2.276 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -5.326 1.360 -2.269 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -6.434 2.217 -2.286 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -6.251 3.599 -2.311 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -4.954 4.113 -2.324 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.846 3.260 -2.305 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 -7.241 4.543 -2.327 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 -8.581 4.069 -2.287 0.00 0.00 +0.277 C ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 22 ATOM 22 S LIG 1 0.611 -0.924 -3.498 0.00 0.00 -0.099 S BRANCH 22 23 ATOM 23 C LIG 1 1.183 -2.024 -2.167 0.00 0.00 +0.080 C BRANCH 23 24 ATOM 24 C LIG 1 1.841 -1.241 -1.036 0.00 0.00 +0.052 C BRANCH 24 25 ATOM 25 C LIG 1 2.234 -2.171 0.110 0.00 0.00 +0.230 C BRANCH 25 26 ATOM 26 O LIG 1 2.864 -1.433 1.158 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 4.221 -1.275 1.134 0.00 0.00 +0.121 A ATOM 28 C LIG 1 4.745 -0.638 2.265 0.00 0.00 +0.052 A ATOM 29 C LIG 1 6.121 -0.402 2.397 0.00 0.00 -0.005 A ATOM 30 C LIG 1 6.662 0.266 3.627 0.00 0.00 +0.047 C ATOM 31 C LIG 1 6.968 -0.802 1.359 0.00 0.00 +0.124 A ATOM 32 C LIG 1 6.460 -1.454 0.235 0.00 0.00 +0.049 A ATOM 33 C LIG 1 5.085 -1.679 0.117 0.00 0.00 +0.049 A BRANCH 31 34 ATOM 34 O LIG 1 8.317 -0.604 1.480 0.00 0.00 -0.481 OA BRANCH 34 35 ATOM 35 C LIG 1 8.766 0.466 0.648 0.00 0.00 +0.349 C BRANCH 35 36 ATOM 36 C LIG 1 9.540 -0.020 -0.565 0.00 0.00 +0.343 C ATOM 37 O LIG 1 9.759 -1.172 -0.905 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 10.014 1.004 -1.310 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 10.495 0.557 -2.040 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