REMARK Name = BDB061947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.777 0.478 -0.037 0.00 0.00 +0.041 A ATOM 2 S LIG 1 0.646 -0.814 0.060 0.00 0.00 -0.052 S ATOM 3 C LIG 1 -0.641 0.296 0.031 0.00 0.00 +0.165 A ATOM 4 N LIG 1 -0.306 1.562 -0.029 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.071 1.668 -0.071 0.00 0.00 +0.129 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 6.016 -0.158 -0.054 0.00 0.00 +0.025 A ATOM 7 C LIG 1 5.180 -1.036 -0.742 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.795 -0.836 -0.738 0.00 0.00 +0.010 A ATOM 9 C LIG 1 3.225 0.243 -0.045 0.00 0.00 -0.010 A ATOM 10 C LIG 1 4.081 1.120 0.639 0.00 0.00 +0.010 A ATOM 11 C LIG 1 5.466 0.921 0.637 0.00 0.00 +0.017 A BRANCH 6 13 ATOM 12 C LIG 1 8.621 -0.534 -0.061 0.00 0.00 +0.009 C ATOM 13 C LIG 1 7.432 -0.362 -0.058 0.00 0.00 -0.070 C ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 3 14 ATOM 14 N LIG 1 -1.959 -0.075 0.084 0.00 0.00 -0.264 N ATOM 15 H LIG 1 -2.589 0.719 0.051 0.00 0.00 +0.157 HD ATOM 16 C LIG 1 -2.471 -1.350 0.097 0.00 0.00 +0.223 C ATOM 17 O LIG 1 -1.829 -2.396 0.056 0.00 0.00 -0.275 OA BRANCH 16 18 ATOM 18 C LIG 1 -3.992 -1.423 0.227 0.00 0.00 +0.095 C ATOM 19 C LIG 1 -4.725 -0.470 -0.699 0.00 0.00 +0.129 C ATOM 20 N LIG 1 -4.825 0.802 0.079 0.00 0.00 -0.269 N ATOM 21 C LIG 1 -4.741 0.473 1.535 0.00 0.00 +0.117 C ATOM 22 C LIG 1 -4.487 -1.028 1.610 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 C LIG 1 -5.463 1.890 -0.384 0.00 0.00 +0.169 C ATOM 24 N LIG 1 -6.018 2.822 -0.783 0.00 0.00 -0.174 NA ENDBRANCH 20 23 ENDBRANCH 16 18 ENDBRANCH 3 14 TORSDOF 5