REMARK Name = BDB055456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.568 -1.370 0.486 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.349 -0.366 -0.176 0.00 0.00 +0.055 A ATOM 3 C LIG 1 2.651 -0.062 0.273 0.00 0.00 -0.020 A ATOM 4 C LIG 1 3.244 -0.778 1.464 0.00 0.00 +0.046 C ATOM 5 C LIG 1 3.379 0.967 -0.377 0.00 0.00 -0.013 A ATOM 6 C LIG 1 2.802 1.623 -1.480 0.00 0.00 +0.009 A ATOM 7 C LIG 1 1.527 1.293 -1.930 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.802 0.304 -1.276 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 4.717 1.391 0.066 0.00 0.00 -0.018 A ATOM 10 C LIG 1 5.860 1.039 -0.666 0.00 0.00 +0.009 A ATOM 11 C LIG 1 7.131 1.446 -0.249 0.00 0.00 +0.013 A ATOM 12 C LIG 1 7.287 2.224 0.907 0.00 0.00 +0.055 A ATOM 13 C LIG 1 6.146 2.573 1.645 0.00 0.00 +0.013 A ATOM 14 C LIG 1 4.877 2.165 1.225 0.00 0.00 +0.009 A BRANCH 12 15 ATOM 15 C LIG 1 8.660 2.644 1.371 0.00 0.00 +0.417 C ATOM 16 F LIG 1 9.536 2.829 0.344 0.00 0.00 -0.166 F ATOM 17 F LIG 1 9.235 1.722 2.190 0.00 0.00 -0.166 F ATOM 18 F LIG 1 8.656 3.815 2.068 0.00 0.00 -0.166 F ENDBRANCH 12 15 ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 S LIG 1 -0.415 -0.910 1.792 0.00 0.00 +0.075 S ATOM 20 O LIG 1 0.194 0.222 2.466 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -0.758 -2.089 2.559 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 -1.906 -0.284 0.994 0.00 0.00 +0.112 A ATOM 23 C LIG 1 -3.063 -1.064 0.752 0.00 0.00 -0.017 A ATOM 24 C LIG 1 -3.140 -2.516 1.154 0.00 0.00 +0.046 C ATOM 25 C LIG 1 -4.197 -0.430 0.164 0.00 0.00 -0.004 A ATOM 26 C LIG 1 -5.458 -1.215 -0.122 0.00 0.00 +0.048 C ATOM 27 C LIG 1 -4.152 0.945 -0.143 0.00 0.00 +0.125 A ATOM 28 C LIG 1 -2.997 1.688 0.088 0.00 0.00 +0.048 A ATOM 29 C LIG 1 -1.890 1.084 0.672 0.00 0.00 +0.032 A BRANCH 27 30 ATOM 30 O LIG 1 -5.247 1.515 -0.742 0.00 0.00 -0.478 OA BRANCH 30 31 ATOM 31 C LIG 1 -5.721 2.713 -0.112 0.00 0.00 +0.278 C ATOM 32 C LIG 1 -5.634 3.842 -1.133 0.00 0.00 +0.064 C BRANCH 31 33 ATOM 33 C LIG 1 -7.169 2.518 0.333 0.00 0.00 +0.346 C ATOM 34 O LIG 1 -8.113 3.262 0.110 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 -7.352 1.417 1.093 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 -8.309 1.430 1.305 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 1 37 ATOM 37 C LIG 1 0.514 -2.738 -0.067 0.00 0.00 +0.131 C BRANCH 37 38 ATOM 38 C LIG 1 -0.287 -2.825 -1.365 0.00 0.00 +0.020 C BRANCH 38 40 ATOM 39 C LIG 1 0.611 -5.103 -2.080 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -0.619 -4.263 -1.772 0.00 0.00 -0.002 C ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 12