REMARK Name = BDB027523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.987 -1.305 0.611 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.389 -1.617 -0.616 0.00 0.00 -0.296 N ATOM 3 C LIG 1 1.027 -2.002 -0.569 0.00 0.00 +0.130 C ATOM 4 C LIG 1 1.749 -1.732 -1.906 0.00 0.00 +0.090 C ATOM 5 C LIG 1 0.974 -2.398 -3.056 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -0.505 -2.004 -3.061 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.156 -2.232 -1.702 0.00 0.00 +0.108 C ATOM 8 O LIG 1 -0.412 -1.409 1.692 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -5.001 0.209 0.708 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -4.082 0.717 -0.214 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -2.771 0.227 -0.256 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -2.377 -0.791 0.617 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -3.279 -1.286 1.560 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -4.586 -0.791 1.599 0.00 0.00 +0.024 A BRANCH 9 16 ATOM 15 C LIG 1 -6.979 1.597 0.033 0.00 0.00 +0.217 C ATOM 16 N LIG 1 -6.336 0.649 0.815 0.00 0.00 -0.286 N ATOM 17 H LIG 1 -6.889 0.215 1.543 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 -6.496 2.213 -0.910 0.00 0.00 -0.275 OA BRANCH 15 20 ATOM 19 C LIG 1 -9.154 2.828 -0.357 0.00 0.00 +0.013 C ATOM 20 C LIG 1 -8.418 1.800 0.484 0.00 0.00 +0.093 C ENDBRANCH 15 20 ENDBRANCH 9 16 ENDBRANCH 1 12 BRANCH 4 21 ATOM 21 N LIG 1 1.846 -0.297 -2.188 0.00 0.00 -0.309 N ATOM 22 H LIG 1 0.963 0.202 -2.133 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 2.711 0.425 -1.380 0.00 0.00 +0.216 A ATOM 24 N LIG 1 3.824 -0.143 -0.893 0.00 0.00 -0.214 NA ATOM 25 C LIG 1 4.611 0.594 -0.101 0.00 0.00 +0.078 A ATOM 26 C LIG 1 4.309 1.917 0.233 0.00 0.00 +0.019 A ATOM 27 C LIG 1 5.152 2.673 1.073 0.00 0.00 +0.013 A ATOM 28 C LIG 1 6.305 2.096 1.595 0.00 0.00 +0.028 A ATOM 29 C LIG 1 6.599 0.772 1.276 0.00 0.00 +0.090 A ATOM 30 C LIG 1 3.139 2.403 -0.323 0.00 0.00 +0.124 A ATOM 31 C LIG 1 5.767 0.035 0.424 0.00 0.00 +0.055 A ATOM 32 N LIG 1 2.331 1.680 -1.120 0.00 0.00 -0.222 NA BRANCH 29 33 ATOM 33 S LIG 1 8.066 0.008 1.920 0.00 0.00 -0.006 S ATOM 34 O LIG 1 8.916 1.064 2.436 0.00 0.00 -0.170 OA ATOM 35 O LIG 1 8.553 -0.913 0.912 0.00 0.00 -0.170 OA ATOM 36 C LIG 1 7.467 -0.934 3.298 0.00 0.00 +0.200 C ENDBRANCH 29 33 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 6