REMARK Name = BDB061556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.193 -1.512 0.210 0.00 0.00 +0.094 A ATOM 2 C LIG 1 -0.057 -1.641 -0.572 0.00 0.00 +0.110 A ATOM 3 C LIG 1 1.103 -1.130 -0.019 0.00 0.00 +0.127 A ATOM 4 N LIG 1 1.155 -0.575 1.211 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 0.006 -0.491 1.887 0.00 0.00 +0.190 A ATOM 6 N LIG 1 -1.174 -0.924 1.429 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.837 -1.467 -0.805 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -5.076 -2.841 -0.974 0.00 0.00 +0.204 A ATOM 9 C LIG 1 -4.073 -3.793 -0.729 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -2.804 -3.352 -0.346 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -2.529 -1.979 -0.197 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -3.562 -1.048 -0.420 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 -5.703 0.761 -0.858 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -5.899 -0.634 -1.046 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 -6.343 -3.268 -1.311 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 -6.457 -3.365 -2.730 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 -4.429 -5.106 -0.899 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -3.463 -6.100 -0.584 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 -0.089 -2.257 -1.859 0.00 0.00 +0.104 C ATOM 20 N LIG 1 -0.124 -2.795 -2.886 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 S LIG 1 2.674 -1.125 -0.867 0.00 0.00 -0.027 S BRANCH 21 22 ATOM 22 C LIG 1 2.497 0.442 -1.565 0.00 0.00 +0.215 A ATOM 23 N LIG 1 3.106 1.575 -1.111 0.00 0.00 -0.219 N ATOM 24 N LIG 1 2.787 2.602 -1.923 0.00 0.00 -0.043 NA ATOM 25 N LIG 1 1.955 2.091 -2.822 0.00 0.00 -0.022 NA ATOM 26 N LIG 1 1.760 0.747 -2.609 0.00 0.00 -0.101 NA BRANCH 23 27 ATOM 27 C LIG 1 3.960 1.782 0.036 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 5.431 1.520 -0.307 0.00 0.00 +0.107 C BRANCH 28 29 ATOM 29 N LIG 1 6.345 1.728 0.834 0.00 0.00 -0.307 NA ATOM 30 C LIG 1 6.198 0.686 1.855 0.00 0.00 +0.104 C ATOM 31 C LIG 1 7.734 1.759 0.364 0.00 0.00 +0.104 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 5 32 ATOM 32 S LIG 1 0.059 0.236 3.494 0.00 0.00 -0.081 S BRANCH 32 33 ATOM 33 C LIG 1 -0.957 1.704 3.155 0.00 0.00 +0.112 C BRANCH 33 34 ATOM 34 C LIG 1 -0.281 2.679 2.222 0.00 0.00 -0.037 A ATOM 35 C LIG 1 -0.663 2.761 0.874 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -0.020 3.647 0.011 0.00 0.00 +0.000 A ATOM 37 C LIG 1 1.008 4.461 0.483 0.00 0.00 +0.000 A ATOM 38 C LIG 1 1.397 4.389 1.818 0.00 0.00 +0.000 A ATOM 39 C LIG 1 0.758 3.501 2.684 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 13