REMARK Name = BDB044398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.713 0.636 1.100 0.00 0.00 +0.156 C ATOM 2 C LIG 1 -0.244 0.993 2.504 0.00 0.00 +0.038 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -2.058 0.073 1.139 0.00 0.00 -0.303 N ATOM 4 H LIG 1 -2.136 -0.821 1.611 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -2.941 0.302 0.102 0.00 0.00 +0.234 C ATOM 6 O LIG 1 -2.738 1.135 -0.780 0.00 0.00 -0.274 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.180 -0.613 0.107 0.00 0.00 +0.166 C BRANCH 7 8 ATOM 8 N LIG 1 -5.267 0.118 -0.533 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -5.111 0.460 -1.472 0.00 0.00 +0.153 HD ATOM 10 C LIG 1 -6.087 0.924 0.196 0.00 0.00 +0.401 C ATOM 11 O LIG 1 -6.160 0.932 1.414 0.00 0.00 -0.226 OA BRANCH 10 12 ATOM 12 O LIG 1 -6.778 1.716 -0.654 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 -7.717 2.699 -0.151 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -7.008 3.762 0.696 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -8.870 2.034 0.611 0.00 0.00 +0.055 C ATOM 16 C LIG 1 -8.287 3.374 -1.409 0.00 0.00 +0.055 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 8 BRANCH 7 17 ATOM 17 C LIG 1 -3.830 -1.905 -0.645 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 -4.813 -3.022 -0.378 0.00 0.00 -0.045 A ATOM 19 C LIG 1 -6.025 -3.089 -1.078 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -6.938 -4.112 -0.818 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.648 -5.077 0.145 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.447 -5.019 0.848 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.533 -3.996 0.590 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 7 17 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 26 ATOM 24 N LIG 1 1.460 0.071 0.108 0.00 0.00 -0.308 N ATOM 25 H LIG 1 1.464 1.049 -0.176 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 0.226 -0.421 0.483 0.00 0.00 +0.233 C ATOM 27 O LIG 1 -0.094 -1.605 0.389 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 2.433 -0.742 -0.630 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 3.522 0.191 -1.227 0.00 0.00 +0.144 C BRANCH 29 30 ATOM 30 O LIG 1 2.848 1.290 -1.876 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 3.514 1.718 -2.451 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 4.424 -0.534 -2.235 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 S LIG 1 5.680 0.595 -2.949 0.00 0.00 -0.158 S BRANCH 33 34 ATOM 34 C LIG 1 6.839 0.681 -1.542 0.00 0.00 +0.069 C BRANCH 34 35 ATOM 35 C LIG 1 8.072 1.496 -1.934 0.00 0.00 +0.013 C BRANCH 35 37 ATOM 36 C LIG 1 8.665 2.211 0.445 0.00 0.00 +0.007 C ATOM 37 C LIG 1 9.151 1.525 -0.833 0.00 0.00 -0.016 C ATOM 38 C LIG 1 10.405 2.234 -1.354 0.00 0.00 +0.007 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 3.007 -1.911 0.206 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 4.051 -1.568 1.291 0.00 0.00 -0.015 C ATOM 41 C LIG 1 3.511 -0.633 2.374 0.00 0.00 +0.007 C ATOM 42 C LIG 1 4.553 -2.863 1.940 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 18