REMARK Name = BDB050485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.050 -1.413 -1.403 0.00 0.00 +0.109 A ATOM 2 C LIG 1 0.849 -0.706 -2.307 0.00 0.00 +0.029 A ATOM 3 C LIG 1 1.683 0.311 -1.840 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.728 0.622 -0.473 0.00 0.00 -0.046 A ATOM 5 C LIG 1 0.935 -0.108 0.423 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.103 -1.129 -0.037 0.00 0.00 +0.029 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 -0.975 -2.738 -1.990 0.00 0.00 +0.076 S ATOM 8 O LIG 1 -1.238 -3.656 -0.905 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 -0.391 -3.213 -3.230 0.00 0.00 -0.150 OA BRANCH 7 13 ATOM 10 N LIG 1 -4.321 -0.806 -2.229 0.00 0.00 -0.295 N ATOM 11 H LIG 1 -4.468 -1.094 -3.183 0.00 0.00 +0.151 HD ATOM 12 C LIG 1 -3.225 -1.297 -1.582 0.00 0.00 +0.319 C ATOM 13 N LIG 1 -2.382 -1.981 -2.440 0.00 0.00 -0.169 N ATOM 14 H LIG 1 -2.549 -2.021 -3.435 0.00 0.00 +0.178 HD ATOM 15 O LIG 1 -2.995 -1.145 -0.396 0.00 0.00 -0.251 OA BRANCH 10 20 ATOM 16 C LIG 1 -6.558 0.505 2.530 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -6.540 0.893 1.051 0.00 0.00 -0.014 C ATOM 18 C LIG 1 -7.213 -0.188 0.184 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -6.211 -0.999 -0.631 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -5.408 -0.090 -1.571 0.00 0.00 +0.074 C ATOM 21 C LIG 1 -4.957 1.226 -0.911 0.00 0.00 +0.022 C ATOM 22 C LIG 1 -5.102 1.210 0.608 0.00 0.00 +0.005 C ENDBRANCH 10 20 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 4 23 ATOM 23 C LIG 1 2.648 1.705 0.036 0.00 0.00 +0.052 C BRANCH 23 24 ATOM 24 C LIG 1 3.983 1.134 0.517 0.00 0.00 +0.110 C BRANCH 24 25 ATOM 25 N LIG 1 4.853 2.228 0.953 0.00 0.00 -0.190 NA ATOM 26 H LIG 1 5.126 2.949 0.287 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 S LIG 1 5.947 1.986 2.198 0.00 0.00 +0.058 S ATOM 28 O LIG 1 5.221 1.490 3.345 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 6.761 3.180 2.263 0.00 0.00 -0.153 OA BRANCH 27 30 ATOM 30 C LIG 1 6.963 0.671 1.567 0.00 0.00 +0.105 A ATOM 31 C LIG 1 8.002 0.974 0.680 0.00 0.00 +0.029 A ATOM 32 C LIG 1 8.809 -0.054 0.191 0.00 0.00 +0.017 A ATOM 33 C LIG 1 8.578 -1.370 0.597 0.00 0.00 +0.018 A ATOM 34 BR LIG 1 9.674 -2.760 -0.068 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 7.551 -1.669 1.493 0.00 0.00 +0.017 A ATOM 36 C LIG 1 6.741 -0.644 1.987 0.00 0.00 +0.029 A ENDBRANCH 27 30 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 8