REMARK Name = BDB033472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.796 2.526 2.323 0.00 0.00 +0.096 S ATOM 2 O LIG 1 -2.666 1.720 3.161 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 -1.057 3.629 2.903 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.594 1.425 1.604 0.00 0.00 +0.236 A ATOM 5 S LIG 1 0.550 2.105 0.531 0.00 0.00 -0.042 S ATOM 6 C LIG 1 1.227 0.545 0.287 0.00 0.00 +0.095 A ATOM 7 C LIG 1 0.504 -0.384 1.010 0.00 0.00 +0.133 A ATOM 8 N LIG 1 -0.528 0.118 1.780 0.00 0.00 -0.228 NA BRANCH 6 9 ATOM 9 C LIG 1 2.345 0.372 -0.619 0.00 0.00 +0.255 C ATOM 10 N LIG 1 3.352 -0.524 -0.257 0.00 0.00 -0.295 N ATOM 11 C LIG 1 3.607 -0.988 1.114 0.00 0.00 +0.123 C ATOM 12 C LIG 1 5.108 -1.220 1.377 0.00 0.00 +0.103 C ATOM 13 N LIG 1 5.705 -2.207 0.460 0.00 0.00 -0.302 NA ATOM 14 C LIG 1 7.163 -2.127 0.488 0.00 0.00 +0.105 C ATOM 15 C LIG 1 5.171 -2.101 -0.914 0.00 0.00 +0.103 C ATOM 16 C LIG 1 4.414 -0.798 -1.227 0.00 0.00 +0.123 C ATOM 17 O LIG 1 2.410 0.981 -1.688 0.00 0.00 -0.269 OA ENDBRANCH 6 9 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 N LIG 1 -2.765 3.182 1.094 0.00 0.00 -0.212 N ATOM 19 H LIG 1 -3.469 3.792 1.512 0.00 0.00 +0.174 HD BRANCH 18 27 ATOM 20 C LIG 1 -5.041 0.015 -3.167 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.470 0.778 -2.001 0.00 0.00 -0.040 A ATOM 22 C LIG 1 -4.735 0.441 -0.644 0.00 0.00 +0.022 A ATOM 23 C LIG 1 -4.151 1.209 0.376 0.00 0.00 +0.071 A ATOM 24 N LIG 1 -4.567 0.664 1.575 0.00 0.00 -0.358 N ATOM 25 H LIG 1 -4.243 0.980 2.486 0.00 0.00 +0.165 HD ATOM 26 C LIG 1 -5.391 -0.405 1.361 0.00 0.00 +0.102 A ATOM 27 C LIG 1 -3.307 2.297 0.112 0.00 0.00 +0.072 A ATOM 28 C LIG 1 -3.092 2.639 -1.224 0.00 0.00 +0.027 A ATOM 29 C LIG 1 -5.517 -0.570 0.000 0.00 0.00 +0.077 A ATOM 30 C LIG 1 -3.647 1.890 -2.257 0.00 0.00 +0.006 A BRANCH 29 31 ATOM 31 C LIG 1 -6.303 -1.595 -0.614 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -6.942 -2.425 -1.115 0.00 0.00 -0.191 NA ENDBRANCH 29 31 ENDBRANCH 18 27 ENDBRANCH 1 18 TORSDOF 5