REMARK Name = BDB037113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.136 -0.308 1.877 0.00 0.00 +0.263 C ATOM 2 N LIG 1 -1.587 0.973 2.216 0.00 0.00 -0.181 N ATOM 3 H LIG 1 -1.054 1.799 1.965 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 -1.870 -1.279 1.781 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 2.116 -1.681 0.531 0.00 0.00 +0.126 A ATOM 6 C LIG 1 3.047 -0.725 0.976 0.00 0.00 +0.016 A ATOM 7 C LIG 1 2.601 0.373 1.731 0.00 0.00 +0.010 A ATOM 8 C LIG 1 1.250 0.523 2.048 0.00 0.00 +0.013 A ATOM 9 C LIG 1 0.324 -0.424 1.602 0.00 0.00 +0.042 A ATOM 10 C LIG 1 0.764 -1.526 0.850 0.00 0.00 +0.059 A BRANCH 5 12 ATOM 11 C LIG 1 1.727 -3.731 -0.633 0.00 0.00 +0.277 C ATOM 12 O LIG 1 2.629 -2.715 -0.208 0.00 0.00 -0.495 OA ENDBRANCH 5 12 BRANCH 6 13 ATOM 13 C LIG 1 4.516 -0.832 0.635 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 N LIG 1 4.845 -0.027 -0.532 0.00 0.00 -0.267 N ATOM 15 N LIG 1 5.281 1.244 -0.380 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 5.507 1.652 -1.631 0.00 0.00 +0.134 A ATOM 17 C LIG 1 5.227 0.653 -2.581 0.00 0.00 +0.041 A ATOM 18 C LIG 1 4.806 -0.425 -1.841 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 19 ATOM 19 S LIG 1 -3.184 1.355 2.495 0.00 0.00 +0.078 S ATOM 20 O LIG 1 -3.627 0.601 3.648 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -3.262 2.802 2.496 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 -4.045 0.774 1.059 0.00 0.00 +0.151 A ATOM 23 C LIG 1 -3.667 1.208 -0.222 0.00 0.00 +0.147 A ATOM 24 C LIG 1 -4.381 0.728 -1.325 0.00 0.00 +0.049 A ATOM 25 C LIG 1 -5.453 -0.155 -1.151 0.00 0.00 +0.019 A ATOM 26 C LIG 1 -5.814 -0.571 0.129 0.00 0.00 +0.020 A ATOM 27 BR LIG 1 -7.259 -1.768 0.352 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 -5.116 -0.112 1.239 0.00 0.00 +0.047 A BRANCH 23 29 ATOM 29 O LIG 1 -2.590 2.047 -0.319 0.00 0.00 -0.493 OA ATOM 30 C LIG 1 -2.434 2.766 -1.538 0.00 0.00 +0.277 C ENDBRANCH 23 29 ENDBRANCH 19 22 ENDBRANCH 2 19 TORSDOF 7