REMARK Name = BDB048459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.221 0.425 1.163 0.00 0.00 +0.049 A ATOM 2 C LIG 1 -0.468 0.530 -0.048 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.280 1.673 -0.849 0.00 0.00 +0.029 A ATOM 4 C LIG 1 0.627 2.639 -0.431 0.00 0.00 +0.066 A ATOM 5 N LIG 1 0.614 3.586 -1.418 0.00 0.00 -0.276 N ATOM 6 H LIG 1 1.160 4.439 -1.461 0.00 0.00 +0.189 HD ATOM 7 N LIG 1 -0.228 3.323 -2.431 0.00 0.00 -0.173 NA ATOM 8 C LIG 1 1.348 2.544 0.764 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -0.804 2.159 -2.090 0.00 0.00 +0.100 A ATOM 10 C LIG 1 1.123 1.412 1.558 0.00 0.00 +0.026 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -1.825 1.533 -2.932 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -2.947 0.923 -2.342 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -3.881 0.227 -3.106 0.00 0.00 +0.034 A ATOM 14 C LIG 1 -3.701 0.187 -4.496 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.619 0.832 -5.102 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.681 1.503 -4.321 0.00 0.00 +0.010 A BRANCH 13 17 ATOM 17 N LIG 1 -4.976 -0.493 -2.591 0.00 0.00 -0.282 N ATOM 18 H LIG 1 -5.461 -1.088 -3.255 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -5.525 -0.643 -1.352 0.00 0.00 +0.241 C ATOM 20 O LIG 1 -6.445 -1.443 -1.180 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 -5.143 0.242 -0.240 0.00 0.00 +0.074 C ATOM 22 C LIG 1 -4.312 -0.083 0.760 0.00 0.00 +0.096 C BRANCH 22 23 ATOM 23 C LIG 1 -3.508 -1.300 0.929 0.00 0.00 +0.330 C ATOM 24 O LIG 1 -2.700 -1.440 1.833 0.00 0.00 -0.246 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.666 -2.215 -0.029 0.00 0.00 -0.478 OA ATOM 26 H LIG 1 -3.082 -2.964 0.212 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 19 21 ENDBRANCH 13 17 ENDBRANCH 9 11 BRANCH 1 27 ATOM 27 N LIG 1 0.029 -0.721 1.988 0.00 0.00 -0.216 N ATOM 28 H LIG 1 -0.950 -0.985 2.180 0.00 0.00 +0.174 HD BRANCH 27 29 ATOM 29 S LIG 1 0.908 -2.115 1.601 0.00 0.00 +0.072 S ATOM 30 O LIG 1 0.395 -3.183 2.434 0.00 0.00 -0.150 OA ATOM 31 O LIG 1 0.957 -2.265 0.162 0.00 0.00 -0.150 OA BRANCH 29 35 ATOM 32 C LIG 1 5.092 -1.110 3.133 0.00 0.00 +0.120 A ATOM 33 C LIG 1 4.825 -1.085 1.762 0.00 0.00 +0.047 A ATOM 34 C LIG 1 3.546 -1.393 1.289 0.00 0.00 +0.032 A ATOM 35 C LIG 1 2.533 -1.720 2.194 0.00 0.00 +0.109 A ATOM 36 C LIG 1 2.791 -1.760 3.565 0.00 0.00 +0.032 A ATOM 37 C LIG 1 4.071 -1.450 4.028 0.00 0.00 +0.047 A BRANCH 32 39 ATOM 38 C LIG 1 7.378 -0.516 2.858 0.00 0.00 +0.277 C ATOM 39 O LIG 1 6.293 -0.827 3.723 0.00 0.00 -0.495 OA ENDBRANCH 32 39 ENDBRANCH 29 35 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 9