REMARK Name = BDB048577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.861 1.023 0.597 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -1.087 1.254 1.737 0.00 0.00 +0.025 A ATOM 3 C LIG 1 0.198 1.795 1.625 0.00 0.00 +0.030 A ATOM 4 C LIG 1 0.713 2.094 0.362 0.00 0.00 +0.109 A ATOM 5 C LIG 1 -0.052 1.879 -0.786 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -1.337 1.344 -0.663 0.00 0.00 +0.025 A ENDROOT BRANCH 1 9 ATOM 7 O LIG 1 -3.533 0.075 2.898 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -3.899 0.082 1.728 0.00 0.00 +0.235 C ATOM 9 N LIG 1 -3.158 0.488 0.631 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.667 0.400 -0.248 0.00 0.00 +0.155 HD BRANCH 8 11 ATOM 11 C LIG 1 -5.286 -0.447 1.319 0.00 0.00 +0.201 C BRANCH 11 12 ATOM 12 N LIG 1 -5.660 0.044 -0.046 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -6.450 -0.918 -0.725 0.00 0.00 +0.052 A ATOM 14 C LIG 1 -7.849 -0.799 -0.833 0.00 0.00 +0.055 A ATOM 15 C LIG 1 -8.611 -1.796 -1.443 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -7.980 -2.920 -1.976 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -6.595 -3.049 -1.890 0.00 0.00 +0.002 A ATOM 18 N LIG 1 -8.496 0.311 -0.282 0.00 0.00 -0.283 N ATOM 19 H LIG 1 -9.504 0.352 -0.231 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -7.808 1.388 0.210 0.00 0.00 +0.235 C ATOM 21 O LIG 1 -8.400 2.328 0.739 0.00 0.00 -0.274 OA ATOM 22 C LIG 1 -5.835 -2.057 -1.265 0.00 0.00 +0.025 A ATOM 23 C LIG 1 -6.299 1.393 -0.034 0.00 0.00 +0.201 C ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 1 9 BRANCH 4 24 ATOM 24 S LIG 1 2.358 2.773 0.224 0.00 0.00 +0.076 S ATOM 25 O LIG 1 2.473 3.317 -1.111 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 2.573 3.565 1.413 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 N LIG 1 3.255 1.371 0.319 0.00 0.00 -0.169 N ATOM 28 H LIG 1 2.742 0.521 0.498 0.00 0.00 +0.178 HD ATOM 29 C LIG 1 4.640 1.373 0.299 0.00 0.00 +0.319 C ATOM 30 N LIG 1 5.155 0.112 0.412 0.00 0.00 -0.295 N ATOM 31 H LIG 1 4.525 -0.664 0.292 0.00 0.00 +0.151 HD ATOM 32 O LIG 1 5.317 2.380 0.185 0.00 0.00 -0.251 OA BRANCH 30 33 ATOM 33 C LIG 1 6.583 -0.140 0.282 0.00 0.00 +0.074 C ATOM 34 C LIG 1 6.969 -1.431 1.022 0.00 0.00 +0.022 C ATOM 35 C LIG 1 8.232 -2.099 0.473 0.00 0.00 +0.002 C ATOM 36 C LIG 1 9.176 -1.095 -0.172 0.00 0.00 +0.000 C ATOM 37 C LIG 1 8.517 -0.368 -1.344 0.00 0.00 +0.002 C ATOM 38 C LIG 1 7.003 -0.202 -1.190 0.00 0.00 +0.022 C ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 4 24 TORSDOF 6