REMARK Name = BDB011465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.751 0.909 -0.321 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -3.396 1.845 0.715 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -4.909 2.005 0.386 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -5.507 3.325 0.869 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -4.853 3.785 2.039 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -3.497 4.147 1.800 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -2.798 3.267 0.761 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -3.361 1.256 2.010 0.00 0.00 -0.481 OA ATOM 9 C LIG 1 -2.236 0.791 2.609 0.00 0.00 +0.143 A ATOM 10 C LIG 1 -0.934 0.604 2.117 0.00 0.00 +0.079 A ATOM 11 C LIG 1 0.005 0.085 3.051 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -0.311 -0.222 4.380 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -1.597 -0.025 4.835 0.00 0.00 +0.004 A ATOM 14 N LIG 1 -0.473 0.871 0.768 0.00 0.00 -0.262 N ATOM 15 C LIG 1 -2.544 0.472 3.952 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -1.252 1.118 -0.364 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -0.750 1.494 -1.433 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 -4.115 -1.160 -0.661 0.00 0.00 +0.230 C ATOM 19 N LIG 1 -3.003 -0.526 -0.158 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -2.270 -1.076 0.282 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -5.015 -0.555 -1.240 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -4.133 -2.689 -0.417 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -3.119 -3.392 -1.318 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -5.989 -3.472 -1.851 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -5.509 -3.234 -0.494 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -6.131 -2.544 -0.063 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 14 27 ATOM 27 C LIG 1 0.973 0.930 0.507 0.00 0.00 +0.153 C BRANCH 27 28 ATOM 28 C LIG 1 1.665 -0.316 -0.059 0.00 0.00 +0.020 A ATOM 29 C LIG 1 3.002 -0.161 -0.575 0.00 0.00 -0.010 A ATOM 30 C LIG 1 3.666 -1.282 -1.137 0.00 0.00 -0.017 A ATOM 31 C LIG 1 4.966 -1.163 -1.657 0.00 0.00 +0.021 A ATOM 32 C LIG 1 5.649 0.057 -1.641 0.00 0.00 +0.039 A ATOM 33 C LIG 1 5.025 1.170 -1.085 0.00 0.00 +0.014 A ATOM 34 C LIG 1 3.026 -2.520 -1.185 0.00 0.00 +0.012 A ATOM 35 C LIG 1 1.747 -2.679 -0.665 0.00 0.00 +0.046 A ATOM 36 C LIG 1 3.729 1.058 -0.563 0.00 0.00 +0.010 A ATOM 37 C LIG 1 1.079 -1.602 -0.076 0.00 0.00 +0.125 A BRANCH 32 38 ATOM 38 C LIG 1 7.018 0.098 -2.227 0.00 0.00 +0.263 C ATOM 39 N LIG 1 7.476 1.359 -2.628 0.00 0.00 -0.186 N ATOM 40 H LIG 1 6.869 2.171 -2.660 0.00 0.00 +0.176 HD ATOM 41 O LIG 1 7.696 -0.913 -2.302 0.00 0.00 -0.269 OA BRANCH 39 42 ATOM 42 S LIG 1 8.886 1.621 -3.466 0.00 0.00 +0.043 S ATOM 43 O LIG 1 8.954 3.059 -3.622 0.00 0.00 -0.155 OA ATOM 44 O LIG 1 8.919 0.751 -4.619 0.00 0.00 -0.155 OA ATOM 45 C LIG 1 10.148 1.141 -2.303 0.00 0.00 +0.218 C ENDBRANCH 39 42 ENDBRANCH 32 38 BRANCH 37 46 ATOM 46 O LIG 1 -0.182 -1.794 0.433 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 -0.283 -2.925 1.304 0.00 0.00 +0.277 C ENDBRANCH 37 46 ENDBRANCH 27 28 ENDBRANCH 14 27 TORSDOF 8