REMARK Name = BDB054608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.150 0.795 -1.055 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -2.299 0.005 -1.256 0.00 0.00 +0.141 A ATOM 3 C LIG 1 -3.443 0.562 -1.856 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -3.479 1.908 -2.209 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -2.354 2.698 -1.976 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.200 2.150 -1.411 0.00 0.00 +0.015 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.902 -0.544 -1.174 0.00 0.00 +0.069 C ATOM 8 C LIG 1 0.118 0.311 -0.499 0.00 0.00 +0.016 C BRANCH 7 11 ATOM 9 N LIG 1 2.354 -1.090 0.718 0.00 0.00 -0.186 N ATOM 10 H LIG 1 1.594 -0.820 1.334 0.00 0.00 +0.176 HD ATOM 11 C LIG 1 2.160 -1.143 -0.667 0.00 0.00 +0.256 C ATOM 12 O LIG 1 2.973 -1.624 -1.441 0.00 0.00 -0.269 OA BRANCH 9 13 ATOM 13 S LIG 1 3.488 -1.990 1.525 0.00 0.00 +0.045 S ATOM 14 O LIG 1 3.283 -3.384 1.197 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 3.409 -1.555 2.906 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 5.066 -1.440 0.870 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 C LIG 1 5.261 0.068 0.984 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 6.579 0.552 0.372 0.00 0.00 +0.001 C BRANCH 18 20 ATOM 19 C LIG 1 7.998 0.260 2.474 0.00 0.00 +0.004 C ATOM 20 C LIG 1 7.852 -0.033 0.989 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 2 21 ATOM 21 O LIG 1 -2.437 -1.337 -0.954 0.00 0.00 -0.437 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.895 -1.807 0.220 0.00 0.00 +0.224 A ATOM 23 C LIG 1 -2.332 -1.385 1.476 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -3.439 -0.396 1.670 0.00 0.00 +0.049 C ATOM 25 C LIG 1 -1.652 -1.894 2.593 0.00 0.00 +0.032 A ATOM 26 C LIG 1 -0.645 -2.848 2.447 0.00 0.00 +0.043 A ATOM 27 C LIG 1 -0.321 -3.217 1.147 0.00 0.00 +0.137 A ATOM 28 N LIG 1 -0.932 -2.739 0.040 0.00 0.00 -0.219 NA BRANCH 26 29 ATOM 29 N LIG 1 0.145 -3.213 3.536 0.00 0.00 -0.357 N ATOM 30 H LIG 1 -0.316 -3.189 4.439 0.00 0.00 +0.142 HD ATOM 31 H LIG 1 0.706 -4.052 3.404 0.00 0.00 +0.142 HD ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 4 32 ATOM 32 O LIG 1 -4.529 2.575 -2.772 0.00 0.00 -0.490 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.730 1.862 -3.075 0.00 0.00 +0.257 C BRANCH 33 34 ATOM 34 C LIG 1 -6.662 1.756 -1.861 0.00 0.00 +0.200 C BRANCH 34 35 ATOM 35 O LIG 1 -7.043 3.021 -1.313 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 -7.946 3.752 -2.130 0.00 0.00 +0.194 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 14