REMARK Name = BDB013719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.196 0.045 2.264 0.00 0.00 +0.106 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.787 0.112 1.080 0.00 0.00 -0.028 A ATOM 3 C LIG 1 1.528 1.297 0.891 0.00 0.00 +0.007 A ATOM 4 C LIG 1 2.420 1.433 -0.175 0.00 0.00 +0.028 A ATOM 5 C LIG 1 2.583 0.376 -1.068 0.00 0.00 +0.094 A ATOM 6 C LIG 1 1.851 -0.801 -0.917 0.00 0.00 +0.028 A ATOM 7 C LIG 1 0.960 -0.928 0.152 0.00 0.00 +0.007 A BRANCH 5 8 ATOM 8 S LIG 1 3.724 0.551 -2.421 0.00 0.00 +0.025 S ATOM 9 O LIG 1 3.487 1.861 -2.998 0.00 0.00 -0.164 OA ATOM 10 O LIG 1 3.630 -0.645 -3.240 0.00 0.00 -0.164 OA BRANCH 8 11 ATOM 11 C LIG 1 5.351 0.551 -1.703 0.00 0.00 +0.094 A ATOM 12 C LIG 1 6.095 1.733 -1.657 0.00 0.00 +0.027 A ATOM 13 C LIG 1 7.369 1.717 -1.090 0.00 0.00 +0.002 A ATOM 14 C LIG 1 7.893 0.527 -0.581 0.00 0.00 +0.000 A ATOM 15 C LIG 1 7.150 -0.653 -0.641 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.875 -0.646 -1.206 0.00 0.00 +0.027 A ENDBRANCH 8 11 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 N LIG 1 -0.130 -1.169 3.116 0.00 0.00 -0.300 NA ATOM 18 C LIG 1 1.220 -1.506 3.557 0.00 0.00 +0.105 C ATOM 19 C LIG 1 -0.889 -2.343 2.729 0.00 0.00 +0.105 C ENDBRANCH 1 17 BRANCH 1 21 ATOM 20 C LIG 1 -2.523 0.778 3.072 0.00 0.00 +0.030 C ATOM 21 C LIG 1 -1.623 0.589 1.846 0.00 0.00 +0.090 C BRANCH 21 22 ATOM 22 N LIG 1 -2.298 -0.266 0.854 0.00 0.00 -0.323 N ATOM 23 H LIG 1 -1.664 -0.923 0.421 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.281 0.222 0.007 0.00 0.00 +0.147 A ATOM 25 C LIG 1 -3.807 -0.666 -1.065 0.00 0.00 +0.029 A ATOM 26 C LIG 1 -4.706 -0.127 -1.976 0.00 0.00 +0.051 A ATOM 27 C LIG 1 -5.213 -0.912 -3.022 0.00 0.00 +0.014 A ATOM 28 C LIG 1 -4.827 -2.246 -3.143 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.945 -2.799 -2.216 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -5.146 1.269 -1.821 0.00 0.00 +0.275 A ATOM 31 O LIG 1 -5.913 1.755 -2.648 0.00 0.00 -0.266 OA ATOM 32 N LIG 1 -4.660 1.945 -0.709 0.00 0.00 -0.230 N ATOM 33 C LIG 1 -5.034 3.328 -0.486 0.00 0.00 +0.176 C ATOM 34 C LIG 1 -3.438 -2.015 -1.176 0.00 0.00 +0.012 A ATOM 35 N LIG 1 -3.720 1.441 0.150 0.00 0.00 -0.153 NA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7