REMARK Name = BDB048578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.854 -0.988 0.193 0.00 0.00 +0.034 A ATOM 2 C LIG 1 0.811 -2.366 0.449 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.238 -2.925 1.185 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.256 -2.098 1.663 0.00 0.00 +0.109 A ATOM 5 C LIG 1 -1.217 -0.723 1.433 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -0.164 -0.173 0.693 0.00 0.00 +0.025 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 2.211 0.792 -0.942 0.00 0.00 +0.237 C ATOM 8 N LIG 1 1.944 -0.513 -0.559 0.00 0.00 -0.284 N ATOM 9 H LIG 1 2.630 -1.213 -0.847 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 1.519 1.780 -0.713 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 3.509 0.919 -1.743 0.00 0.00 +0.221 C BRANCH 11 16 ATOM 12 C LIG 1 6.953 -2.230 0.063 0.00 0.00 +0.071 C ATOM 13 C LIG 1 6.405 -0.833 0.019 0.00 0.00 +0.103 A ATOM 14 C LIG 1 5.125 -0.629 -0.772 0.00 0.00 +0.273 A ATOM 15 O LIG 1 4.535 -1.604 -1.228 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 4.681 0.679 -0.909 0.00 0.00 -0.296 N ATOM 17 C LIG 1 5.313 1.724 -0.176 0.00 0.00 +0.071 A ATOM 18 C LIG 1 6.465 1.416 0.575 0.00 0.00 +0.088 A ATOM 19 C LIG 1 7.109 2.424 1.302 0.00 0.00 +0.030 A ATOM 20 C LIG 1 6.621 3.728 1.301 0.00 0.00 +0.002 A ATOM 21 C LIG 1 5.476 4.034 0.572 0.00 0.00 +0.002 A ATOM 22 C LIG 1 4.823 3.039 -0.162 0.00 0.00 +0.028 A ATOM 23 N LIG 1 7.019 0.127 0.638 0.00 0.00 -0.245 NA ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 4 24 ATOM 24 S LIG 1 -2.586 -2.809 2.602 0.00 0.00 +0.074 S ATOM 25 O LIG 1 -3.290 -1.733 3.269 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 -2.060 -3.945 3.325 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 N LIG 1 -3.563 -3.403 1.397 0.00 0.00 -0.197 N ATOM 28 H LIG 1 -3.409 -4.390 1.207 0.00 0.00 +0.176 HD BRANCH 27 29 ATOM 29 C LIG 1 -4.392 -2.711 0.512 0.00 0.00 +0.150 C ATOM 30 S LIG 1 -4.895 -3.518 -0.860 0.00 0.00 -0.017 S BRANCH 29 31 ATOM 31 N LIG 1 -4.736 -1.439 0.869 0.00 0.00 -0.323 N ATOM 32 H LIG 1 -4.423 -1.136 1.789 0.00 0.00 +0.148 HD BRANCH 31 33 ATOM 33 C LIG 1 -5.487 -0.455 0.087 0.00 0.00 +0.072 C ATOM 34 C LIG 1 -4.568 0.246 -0.931 0.00 0.00 +0.022 C ATOM 35 C LIG 1 -5.011 1.668 -1.282 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -6.521 1.835 -1.175 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -7.023 1.557 0.243 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -6.154 0.562 1.015 0.00 0.00 +0.022 C ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 4 24 TORSDOF 8