REMARK Name = BDB050486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.657 -1.500 -0.685 0.00 0.00 -0.046 A ATOM 2 C LIG 1 0.583 -0.456 -1.619 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -0.482 -0.386 -2.519 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -1.484 -1.359 -2.479 0.00 0.00 +0.109 A ATOM 5 C LIG 1 -1.411 -2.416 -1.569 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -0.345 -2.481 -0.671 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 S LIG 1 -2.827 -1.286 -3.638 0.00 0.00 +0.076 S ATOM 8 O LIG 1 -2.354 -0.554 -4.796 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 -3.404 -2.603 -3.785 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 -3.916 -0.271 -2.901 0.00 0.00 -0.169 N ATOM 11 H LIG 1 -4.071 0.582 -3.420 0.00 0.00 +0.178 HD ATOM 12 C LIG 1 -4.566 -0.535 -1.710 0.00 0.00 +0.319 C ATOM 13 N LIG 1 -5.407 0.477 -1.347 0.00 0.00 -0.295 N ATOM 14 H LIG 1 -5.385 1.331 -1.881 0.00 0.00 +0.151 HD ATOM 15 O LIG 1 -4.386 -1.543 -1.049 0.00 0.00 -0.251 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.092 0.481 -0.063 0.00 0.00 +0.074 C ATOM 17 C LIG 1 -7.355 1.344 -0.138 0.00 0.00 +0.022 C ATOM 18 C LIG 1 -8.072 1.416 1.209 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -7.138 1.912 2.320 0.00 0.00 -0.014 C ATOM 20 C LIG 1 -7.861 1.929 3.666 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -5.873 1.048 2.396 0.00 0.00 +0.005 C ATOM 22 C LIG 1 -5.157 0.974 1.049 0.00 0.00 +0.022 C ENDBRANCH 13 16 ENDBRANCH 7 10 ENDBRANCH 4 7 BRANCH 1 23 ATOM 23 C LIG 1 1.816 -1.579 0.283 0.00 0.00 +0.052 C BRANCH 23 24 ATOM 24 C LIG 1 2.870 -2.619 -0.111 0.00 0.00 +0.110 C BRANCH 24 25 ATOM 25 N LIG 1 3.535 -2.221 -1.359 0.00 0.00 -0.190 NA ATOM 26 H LIG 1 2.963 -2.159 -2.203 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 S LIG 1 5.083 -2.788 -1.665 0.00 0.00 +0.058 S ATOM 28 O LIG 1 5.331 -2.577 -3.073 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 5.214 -4.089 -1.049 0.00 0.00 -0.153 OA BRANCH 27 33 ATOM 30 C LIG 1 7.638 0.236 0.629 0.00 0.00 +0.033 A ATOM 31 C LIG 1 7.597 -1.108 1.030 0.00 0.00 +0.025 A ATOM 32 C LIG 1 6.820 -2.040 0.336 0.00 0.00 +0.030 A ATOM 33 C LIG 1 6.078 -1.625 -0.769 0.00 0.00 +0.105 A ATOM 34 C LIG 1 6.115 -0.294 -1.188 0.00 0.00 +0.030 A ATOM 35 C LIG 1 6.894 0.633 -0.486 0.00 0.00 +0.025 A BRANCH 30 38 ATOM 36 C LIG 1 9.586 3.072 2.194 0.00 0.00 +0.109 C ATOM 37 C LIG 1 8.627 2.466 1.199 0.00 0.00 +0.214 C ATOM 38 N LIG 1 8.447 1.108 1.387 0.00 0.00 -0.286 N ATOM 39 H LIG 1 8.947 0.685 2.159 0.00 0.00 +0.155 HD ATOM 40 O LIG 1 8.082 3.171 0.356 0.00 0.00 -0.276 OA ENDBRANCH 30 38 ENDBRANCH 27 33 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 9