REMARK Name = BDB058782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -1.762 2.416 1.675 0.00 0.00 +0.056 A ATOM 2 C UNK A 0 -1.562 1.058 2.019 0.00 0.00 +0.006 A ATOM 3 C UNK A 0 -0.314 0.450 1.701 0.00 0.00 +0.005 A ATOM 4 C UNK A 0 -0.125 -0.899 2.095 0.00 0.00 +0.010 A ATOM 5 C UNK A 0 -1.119 -1.639 2.738 0.00 0.00 +0.001 A ATOM 6 C UNK A 0 -2.339 -1.051 3.017 0.00 0.00 +0.001 A ATOM 7 C UNK A 0 0.691 1.197 1.003 0.00 0.00 +0.036 A ATOM 8 C UNK A 0 0.463 2.555 0.749 0.00 0.00 +0.025 A ATOM 9 C UNK A 0 -2.556 0.280 2.665 0.00 0.00 +0.010 A ATOM 10 C UNK A 0 -0.753 3.153 1.063 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N UNK A 0 -3.014 3.070 1.897 0.00 0.00 -0.216 N ATOM 12 H UNK A 0 -3.542 2.836 2.733 0.00 0.00 +0.174 HD BRANCH 11 13 ATOM 13 S UNK A 0 -4.003 3.414 0.572 0.00 0.00 +0.072 S ATOM 14 O UNK A 0 -3.303 4.299 -0.335 0.00 0.00 -0.150 OA ATOM 15 O UNK A 0 -5.288 3.784 1.129 0.00 0.00 -0.150 OA BRANCH 13 19 ATOM 16 C UNK A 0 -4.527 -0.631 -1.497 0.00 0.00 +0.120 A ATOM 17 C UNK A 0 -3.457 0.203 -1.836 0.00 0.00 +0.047 A ATOM 18 C UNK A 0 -3.294 1.443 -1.215 0.00 0.00 +0.032 A ATOM 19 C UNK A 0 -4.200 1.840 -0.230 0.00 0.00 +0.109 A ATOM 20 C UNK A 0 -5.286 1.025 0.103 0.00 0.00 +0.032 A ATOM 21 C UNK A 0 -5.444 -0.213 -0.529 0.00 0.00 +0.047 A BRANCH 16 23 ATOM 22 C UNK A 0 -5.621 -2.711 -1.861 0.00 0.00 +0.277 C ATOM 23 O UNK A 0 -4.568 -1.813 -2.184 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 13 19 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 7 24 ATOM 24 N UNK A 1 1.923 0.588 0.689 0.00 0.00 -0.329 N ATOM 25 H UNK A 1 1.768 -0.388 0.415 0.00 0.00 +0.147 HD BRANCH 24 26 ATOM 26 C UNK A 1 2.855 1.173 -0.299 0.00 0.00 +0.206 C BRANCH 26 27 ATOM 27 C UNK A 1 2.275 1.179 -1.725 0.00 0.00 +0.327 C ATOM 28 O UNK A 1 1.441 0.393 -2.154 0.00 0.00 -0.249 OA BRANCH 27 29 ATOM 29 O UNK A 1 2.784 2.163 -2.513 0.00 0.00 -0.479 OA ATOM 30 H UNK A 1 3.411 2.770 -2.079 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 31 ATOM 31 C UNK A 1 4.158 0.346 -0.309 0.00 0.00 +0.194 C BRANCH 31 32 ATOM 32 O UNK A 1 3.856 -1.038 -0.508 0.00 0.00 -0.372 OA BRANCH 32 33 ATOM 33 C UNK A 1 4.957 -1.956 -0.560 0.00 0.00 +0.061 C ATOM 34 C UNK A 1 4.313 -3.337 -0.752 0.00 0.00 +0.041 C ATOM 35 C UNK A 1 5.752 -1.960 0.751 0.00 0.00 +0.041 C ATOM 36 C UNK A 1 5.872 -1.667 -1.755 0.00 0.00 +0.041 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 24 26 ENDBRANCH 7 24 TORSDOF 11