REMARK Name = BDB054643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.387 0.204 1.391 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.630 -0.697 1.027 0.00 0.00 +0.144 A ATOM 3 C LIG 1 -1.645 -0.279 0.160 0.00 0.00 +0.070 A ATOM 4 C LIG 1 -1.677 1.032 -0.337 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -0.677 1.924 0.071 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.344 1.518 0.934 0.00 0.00 +0.030 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 1.405 -0.252 2.293 0.00 0.00 -0.213 N ATOM 8 H LIG 1 1.227 -1.193 2.650 0.00 0.00 +0.174 HD BRANCH 7 9 ATOM 9 S LIG 1 3.029 -0.059 1.883 0.00 0.00 +0.074 S ATOM 10 O LIG 1 3.304 1.343 1.658 0.00 0.00 -0.150 OA ATOM 11 O LIG 1 3.788 -0.860 2.817 0.00 0.00 -0.150 OA BRANCH 9 13 ATOM 12 C LIG 1 4.354 -0.430 -0.513 0.00 0.00 +0.123 A ATOM 13 C LIG 1 3.352 -0.823 0.356 0.00 0.00 +0.130 A ATOM 14 C LIG 1 2.615 -1.944 -0.138 0.00 0.00 +0.037 A ATOM 15 C LIG 1 3.018 -2.309 -1.403 0.00 0.00 +0.048 A ATOM 16 S LIG 1 4.287 -1.322 -1.979 0.00 0.00 -0.088 S BRANCH 12 17 ATOM 17 C LIG 1 5.386 0.575 -0.367 0.00 0.00 +0.348 C ATOM 18 O LIG 1 5.802 1.313 -1.252 0.00 0.00 -0.244 OA BRANCH 17 20 ATOM 19 C LIG 1 6.897 1.504 1.163 0.00 0.00 +0.280 C ATOM 20 O LIG 1 5.888 0.531 0.898 0.00 0.00 -0.464 OA ENDBRANCH 17 20 ENDBRANCH 12 17 ENDBRANCH 9 13 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 21 ATOM 21 O LIG 1 -0.515 -1.961 1.559 0.00 0.00 -0.493 OA ATOM 22 C LIG 1 -1.607 -2.849 1.341 0.00 0.00 +0.277 C ENDBRANCH 2 21 BRANCH 4 23 ATOM 23 N LIG 1 -2.700 1.498 -1.180 0.00 0.00 -0.314 N ATOM 24 H LIG 1 -2.437 2.288 -1.760 0.00 0.00 +0.152 HD BRANCH 23 25 ATOM 25 C LIG 1 -4.039 1.099 -1.343 0.00 0.00 +0.031 A ATOM 26 C LIG 1 -4.658 1.298 -2.585 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -5.973 0.881 -2.811 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -6.687 0.251 -1.796 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.087 0.040 -0.558 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -4.770 0.457 -0.338 0.00 0.00 +0.023 A ENDBRANCH 23 25 ENDBRANCH 4 23 TORSDOF 8