REMARK Name = BDB033470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.251 1.437 2.848 0.00 0.00 +0.096 S ATOM 2 O LIG 1 -0.978 2.256 4.012 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 -2.037 0.223 2.981 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 0.334 0.960 2.197 0.00 0.00 +0.236 A ATOM 5 S LIG 1 1.207 -0.229 3.057 0.00 0.00 -0.042 S ATOM 6 C LIG 1 2.469 -0.134 1.891 0.00 0.00 +0.095 A ATOM 7 C LIG 1 2.134 0.817 0.944 0.00 0.00 +0.133 A ATOM 8 N LIG 1 0.913 1.442 1.112 0.00 0.00 -0.228 NA BRANCH 6 9 ATOM 9 C LIG 1 3.646 -0.972 2.024 0.00 0.00 +0.252 C ATOM 10 N LIG 1 4.489 -0.986 0.926 0.00 0.00 -0.309 N ATOM 11 H LIG 1 4.116 -0.687 0.036 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 3.898 -1.645 3.021 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 5.593 -1.930 0.853 0.00 0.00 +0.132 C BRANCH 13 14 ATOM 14 C LIG 1 5.125 -3.287 0.327 0.00 0.00 +0.174 C BRANCH 14 15 ATOM 15 O LIG 1 4.652 -3.143 -1.014 0.00 0.00 -0.393 OA ATOM 16 H LIG 1 5.432 -3.107 -1.595 0.00 0.00 +0.209 HD ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 6 9 ENDBRANCH 1 4 BRANCH 1 17 ATOM 17 N LIG 1 -2.056 2.442 1.746 0.00 0.00 -0.212 N ATOM 18 H LIG 1 -2.899 2.823 2.176 0.00 0.00 +0.174 HD BRANCH 17 26 ATOM 19 C LIG 1 -2.980 1.066 -3.786 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -2.760 1.344 -2.322 0.00 0.00 -0.040 A ATOM 21 C LIG 1 -3.296 0.532 -1.284 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -3.031 0.869 0.052 0.00 0.00 +0.071 A ATOM 23 N LIG 1 -3.655 -0.078 0.837 0.00 0.00 -0.358 N ATOM 24 H LIG 1 -3.561 -0.125 1.848 0.00 0.00 +0.165 HD ATOM 25 C LIG 1 -4.312 -0.992 0.062 0.00 0.00 +0.102 A ATOM 26 C LIG 1 -2.253 1.980 0.411 0.00 0.00 +0.072 A ATOM 27 C LIG 1 -1.763 2.784 -0.618 0.00 0.00 +0.027 A ATOM 28 C LIG 1 -4.113 -0.643 -1.255 0.00 0.00 +0.077 A ATOM 29 C LIG 1 -1.997 2.469 -1.953 0.00 0.00 +0.006 A BRANCH 28 30 ATOM 30 C LIG 1 -4.646 -1.368 -2.367 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -5.079 -1.953 -3.271 0.00 0.00 -0.191 NA ENDBRANCH 28 30 ENDBRANCH 17 26 ENDBRANCH 1 17 TORSDOF 8