REMARK Name = BDB024619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.103 2.582 -1.454 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.652 1.636 -0.515 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.632 0.814 0.238 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.411 1.667 1.256 0.00 0.00 +0.028 C ATOM 5 C LIG 1 5.029 -0.374 1.004 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.927 -1.025 0.202 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.867 0.013 -0.031 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.492 -0.291 0.057 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.896 -1.488 0.376 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.404 -1.276 0.317 0.00 0.00 +0.112 A ATOM 11 N LIG 1 -0.676 0.042 -0.007 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.533 0.683 -0.193 0.00 0.00 +0.069 A ATOM 13 C LIG 1 0.891 1.987 -0.542 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.259 2.280 -0.638 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.252 1.322 -0.396 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.398 3.288 -2.168 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.010 0.630 -0.119 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.338 1.095 -1.545 0.00 0.00 +0.027 C ATOM 19 C LIG 1 -3.757 1.654 -1.635 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -4.003 2.772 -0.612 0.00 0.00 +0.130 C ATOM 21 C LIG 1 -3.680 2.296 0.809 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -2.260 1.739 0.915 0.00 0.00 +0.027 C BRANCH 20 23 ATOM 23 S LIG 1 -5.705 3.360 -0.753 0.00 0.00 -0.031 S ATOM 24 O LIG 1 -5.875 3.881 -2.096 0.00 0.00 -0.174 OA ATOM 25 O LIG 1 -6.586 2.328 -0.243 0.00 0.00 -0.174 OA ATOM 26 C LIG 1 -5.793 4.748 0.354 0.00 0.00 +0.194 C ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.979 3.542 -2.502 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.467 2.618 -1.541 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -1.448 -2.322 0.584 0.00 0.00 +0.093 C BRANCH 29 30 ATOM 30 C LIG 1 -0.842 -3.722 0.798 0.00 0.00 +0.135 C BRANCH 30 31 ATOM 31 C LIG 1 -1.893 -4.793 0.507 0.00 0.00 -0.033 A ATOM 32 C LIG 1 -1.708 -5.676 -0.569 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -2.671 -6.640 -0.874 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.832 -6.735 -0.110 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.029 -5.867 0.962 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.069 -4.901 1.268 0.00 0.00 +0.004 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -0.231 -3.838 2.198 0.00 0.00 +0.313 C ATOM 38 O LIG 1 -0.731 -4.431 3.144 0.00 0.00 -0.250 OA BRANCH 37 39 ATOM 39 O LIG 1 0.955 -3.193 2.333 0.00 0.00 -0.480 OA ATOM 40 H LIG 1 1.191 -2.645 1.543 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 30 37 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 8