REMARK Name = BDB052637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.127 -0.212 -0.140 0.00 0.00 +0.039 C ATOM 2 C LIG 1 -0.775 0.714 0.763 0.00 0.00 +0.048 C ATOM 3 C LIG 1 0.566 1.308 0.866 0.00 0.00 +0.010 A ATOM 4 C LIG 1 0.514 2.207 1.936 0.00 0.00 +0.042 A ATOM 5 C LIG 1 1.599 2.968 2.328 0.00 0.00 +0.026 A ATOM 6 C LIG 1 2.788 2.808 1.613 0.00 0.00 +0.029 A ATOM 7 C LIG 1 2.853 1.891 0.543 0.00 0.00 +0.089 A ATOM 8 N LIG 1 -0.755 2.218 2.502 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -1.058 2.809 3.262 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 1.738 1.138 0.148 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -1.618 1.359 1.837 0.00 0.00 +0.249 C ATOM 12 O LIG 1 -2.802 1.213 2.075 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 23 ATOM 13 C LIG 1 -3.456 -0.709 -1.123 0.00 0.00 -0.011 A ATOM 14 C LIG 1 -4.406 -1.712 -0.761 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -5.676 -2.119 -1.358 0.00 0.00 +0.165 C ATOM 16 C LIG 1 -6.509 -3.103 -0.540 0.00 0.00 +0.080 C ATOM 17 C LIG 1 -5.635 -4.102 0.234 0.00 0.00 +0.014 C ATOM 18 C LIG 1 -4.618 -3.403 1.149 0.00 0.00 +0.054 C ATOM 19 O LIG 1 -6.074 -1.681 -2.435 0.00 0.00 -0.292 OA ATOM 20 C LIG 1 -3.936 -2.329 0.382 0.00 0.00 +0.027 A ATOM 21 N LIG 1 -2.735 -1.770 0.714 0.00 0.00 -0.358 N ATOM 22 H LIG 1 -2.170 -2.025 1.514 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -2.404 -0.817 -0.221 0.00 0.00 +0.044 A BRANCH 13 24 ATOM 24 C LIG 1 -3.584 0.300 -2.230 0.00 0.00 +0.049 C BRANCH 24 25 ATOM 25 C LIG 1 -4.742 1.284 -2.047 0.00 0.00 +0.125 C BRANCH 25 27 ATOM 26 O LIG 1 -5.853 1.577 0.091 0.00 0.00 -0.251 OA ATOM 27 C LIG 1 -4.883 1.754 -0.629 0.00 0.00 +0.305 C BRANCH 27 28 ATOM 28 O LIG 1 -3.788 2.394 -0.178 0.00 0.00 -0.481 OA ATOM 29 H LIG 1 -3.878 2.316 0.803 0.00 0.00 +0.295 HD ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 1 23 BRANCH 7 30 ATOM 30 S LIG 1 4.384 1.726 -0.367 0.00 0.00 +0.001 S ATOM 31 O LIG 1 4.028 1.181 -1.664 0.00 0.00 -0.169 OA ATOM 32 O LIG 1 5.065 3.002 -0.246 0.00 0.00 -0.169 OA BRANCH 30 33 ATOM 33 C LIG 1 5.251 0.484 0.589 0.00 0.00 +0.207 C BRANCH 33 34 ATOM 34 C LIG 1 6.589 0.207 -0.041 0.00 0.00 -0.026 A ATOM 35 C LIG 1 6.724 -0.789 -1.019 0.00 0.00 +0.005 A ATOM 36 C LIG 1 7.965 -1.044 -1.604 0.00 0.00 +0.000 A ATOM 37 C LIG 1 9.082 -0.305 -1.221 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.960 0.692 -0.256 0.00 0.00 +0.000 A ATOM 39 C LIG 1 7.720 0.949 0.331 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 7 30 TORSDOF 8