REMARK Name = BDB046803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.163 -0.813 -0.082 0.00 0.00 +0.153 A ATOM 2 C LIG 1 1.907 0.357 0.216 0.00 0.00 +0.092 A ATOM 3 C LIG 1 2.829 0.877 -0.698 0.00 0.00 +0.056 A ATOM 4 C LIG 1 2.992 0.188 -1.881 0.00 0.00 +0.072 A ATOM 5 N LIG 1 3.843 0.447 -2.963 0.00 0.00 -0.295 N ATOM 6 C LIG 1 3.672 -0.561 -3.937 0.00 0.00 +0.330 A ATOM 7 N LIG 1 2.685 -1.434 -3.425 0.00 0.00 -0.295 N ATOM 8 C LIG 1 2.209 -2.622 -4.072 0.00 0.00 +0.154 C ATOM 9 O LIG 1 4.260 -0.662 -5.002 0.00 0.00 -0.246 OA ATOM 10 C LIG 1 4.774 1.536 -3.044 0.00 0.00 +0.154 C ATOM 11 C LIG 1 2.276 -0.977 -2.167 0.00 0.00 +0.073 A ATOM 12 C LIG 1 1.357 -1.506 -1.285 0.00 0.00 +0.076 A ENDROOT BRANCH 2 13 ATOM 13 N LIG 1 1.783 0.970 1.505 0.00 0.00 -0.213 N ATOM 14 H LIG 1 0.852 0.913 1.924 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 2.914 0.484 2.680 0.00 0.00 +0.073 S ATOM 16 O LIG 1 2.370 0.895 3.956 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 3.310 -0.885 2.436 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 4.296 1.544 2.331 0.00 0.00 +0.112 A ATOM 19 C LIG 1 5.397 1.036 1.635 0.00 0.00 +0.078 A ATOM 20 C LIG 1 6.470 1.877 1.328 0.00 0.00 +0.163 A ATOM 21 C LIG 1 6.445 3.225 1.751 0.00 0.00 +0.162 A ATOM 22 C LIG 1 5.345 3.709 2.471 0.00 0.00 +0.051 A ATOM 23 C LIG 1 4.269 2.869 2.764 0.00 0.00 +0.032 A BRANCH 20 24 ATOM 24 O LIG 1 7.577 1.489 0.616 0.00 0.00 -0.491 OA ATOM 25 C LIG 1 7.665 0.127 0.217 0.00 0.00 +0.277 C ENDBRANCH 20 24 BRANCH 21 26 ATOM 26 O LIG 1 7.535 3.984 1.403 0.00 0.00 -0.491 OA ATOM 27 C LIG 1 7.617 5.300 1.932 0.00 0.00 +0.277 C ENDBRANCH 21 26 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 2 13 BRANCH 1 28 ATOM 28 O LIG 1 0.296 -1.267 0.894 0.00 0.00 -0.454 OA BRANCH 28 31 ATOM 29 C LIG 1 -2.626 -3.437 0.682 0.00 0.00 +0.127 A ATOM 30 C LIG 1 -1.371 -2.932 1.019 0.00 0.00 +0.092 A ATOM 31 C LIG 1 -0.939 -1.718 0.488 0.00 0.00 +0.135 A ATOM 32 C LIG 1 -1.770 -0.974 -0.356 0.00 0.00 +0.092 A ATOM 33 C LIG 1 -3.021 -1.477 -0.706 0.00 0.00 +0.127 A ATOM 34 C LIG 1 -3.444 -2.707 -0.182 0.00 0.00 +0.091 A BRANCH 29 35 ATOM 35 O LIG 1 -2.929 -4.640 1.256 0.00 0.00 -0.492 OA BRANCH 35 36 ATOM 36 C LIG 1 -4.219 -5.187 0.983 0.00 0.00 +0.229 C BRANCH 36 38 ATOM 37 C LIG 1 -4.308 -6.332 3.242 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -4.359 -6.511 1.731 0.00 0.00 +0.038 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 29 35 BRANCH 33 39 ATOM 39 O LIG 1 -3.935 -0.875 -1.526 0.00 0.00 -0.492 OA BRANCH 39 40 ATOM 40 C LIG 1 -3.568 0.316 -2.222 0.00 0.00 +0.229 C BRANCH 40 41 ATOM 41 C LIG 1 -3.861 1.570 -1.397 0.00 0.00 +0.042 C BRANCH 41 42 ATOM 42 C LIG 1 -5.338 1.670 -0.996 0.00 0.00 +0.019 C BRANCH 42 43 ATOM 43 C LIG 1 -5.606 2.966 -0.216 0.00 0.00 +0.084 C BRANCH 43 44 ATOM 44 N LIG 1 -6.981 3.182 0.253 0.00 0.00 -0.308 NA ATOM 45 C LIG 1 -7.945 3.293 -0.838 0.00 0.00 +0.104 C ATOM 46 C LIG 1 -7.410 2.186 1.232 0.00 0.00 +0.104 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 16