REMARK Name = BDB007321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.326 2.053 -0.327 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -2.231 0.699 -0.558 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.929 -0.317 -0.013 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -3.653 -0.136 0.680 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -2.766 -1.637 -0.428 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -3.703 -2.650 0.188 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -3.832 -3.924 -0.644 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -2.466 -4.443 -1.059 0.00 0.00 +0.080 C ATOM 9 C LIG 1 -1.714 -3.378 -1.822 0.00 0.00 +0.162 C ATOM 10 O LIG 1 -1.005 -3.667 -2.785 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -1.833 -1.970 -1.355 0.00 0.00 +0.027 C ATOM 12 C LIG 1 -0.871 -0.955 -1.974 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -1.231 0.449 -1.529 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.734 1.682 -1.901 0.00 0.00 +0.089 A ATOM 15 N LIG 1 -1.391 2.635 -1.165 0.00 0.00 -0.354 N ATOM 16 H LIG 1 -1.224 3.634 -1.211 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 0.580 -1.231 -1.683 0.00 0.00 +0.118 A ATOM 18 O LIG 1 0.941 -1.388 -0.374 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 2.292 -1.601 -0.334 0.00 0.00 +0.169 A ATOM 20 C LIG 1 2.782 -1.616 -1.626 0.00 0.00 +0.057 A ATOM 21 C LIG 1 1.689 -1.375 -2.491 0.00 0.00 +0.047 A BRANCH 19 22 ATOM 22 S LIG 1 3.110 -1.878 1.182 0.00 0.00 -0.014 S BRANCH 22 23 ATOM 23 C LIG 1 4.349 -0.679 1.075 0.00 0.00 +0.175 A ATOM 24 N LIG 1 4.903 -0.203 2.231 0.00 0.00 -0.333 N ATOM 25 H LIG 1 4.632 -0.480 3.162 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 5.876 0.703 1.894 0.00 0.00 +0.067 A ATOM 27 C LIG 1 5.853 0.719 0.501 0.00 0.00 +0.090 A ATOM 28 C LIG 1 6.742 1.557 -0.188 0.00 0.00 +0.030 A ATOM 29 C LIG 1 7.630 2.348 0.553 0.00 0.00 +0.002 A ATOM 30 C LIG 1 7.631 2.309 1.951 0.00 0.00 +0.002 A ATOM 31 C LIG 1 6.748 1.483 2.658 0.00 0.00 +0.028 A ATOM 32 N LIG 1 4.905 -0.150 0.011 0.00 0.00 -0.222 NA ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 33 ATOM 33 C LIG 1 -3.154 2.840 0.549 0.00 0.00 +0.357 C ATOM 34 O LIG 1 -3.110 4.061 0.627 0.00 0.00 -0.243 OA BRANCH 33 35 ATOM 35 O LIG 1 -3.994 2.040 1.267 0.00 0.00 -0.460 OA BRANCH 35 37 ATOM 36 C LIG 1 -6.139 3.143 1.463 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -4.870 2.718 2.178 0.00 0.00 +0.229 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 6