REMARK Name = BDB050499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.206 0.172 0.628 0.00 0.00 +0.109 A ATOM 2 C LIG 1 -0.591 -0.031 1.756 0.00 0.00 +0.029 A ATOM 3 C LIG 1 -1.669 -0.915 1.687 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.960 -1.589 0.491 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.159 -1.363 -0.638 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.079 -0.481 -0.574 0.00 0.00 +0.029 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 1.566 1.308 0.693 0.00 0.00 +0.074 S ATOM 8 O LIG 1 1.622 1.915 2.003 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 1.486 2.124 -0.501 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 2.904 0.342 0.480 0.00 0.00 -0.197 N ATOM 11 H LIG 1 3.315 0.489 -0.436 0.00 0.00 +0.176 HD BRANCH 10 12 ATOM 12 C LIG 1 3.500 -0.596 1.329 0.00 0.00 +0.154 C ATOM 13 S LIG 1 2.822 -1.252 2.708 0.00 0.00 -0.017 S BRANCH 12 14 ATOM 14 N LIG 1 4.711 -1.111 0.940 0.00 0.00 -0.296 N ATOM 15 H LIG 1 4.947 -1.975 1.418 0.00 0.00 +0.154 HD BRANCH 14 19 ATOM 16 C LIG 1 7.784 0.313 -1.585 0.00 0.00 +0.120 A ATOM 17 C LIG 1 6.831 1.207 -1.100 0.00 0.00 +0.047 A ATOM 18 C LIG 1 5.801 0.759 -0.261 0.00 0.00 +0.027 A ATOM 19 C LIG 1 5.705 -0.590 0.089 0.00 0.00 +0.033 A ATOM 20 C LIG 1 6.684 -1.476 -0.368 0.00 0.00 +0.027 A ATOM 21 C LIG 1 7.707 -1.028 -1.208 0.00 0.00 +0.047 A BRANCH 16 23 ATOM 22 C LIG 1 8.951 1.973 -2.824 0.00 0.00 +0.277 C ATOM 23 O LIG 1 8.832 0.618 -2.407 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 14 19 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 C LIG 1 -3.144 -2.529 0.412 0.00 0.00 +0.052 C BRANCH 24 25 ATOM 25 C LIG 1 -4.486 -1.796 0.301 0.00 0.00 +0.110 C BRANCH 25 26 ATOM 26 N LIG 1 -4.569 -1.080 -0.980 0.00 0.00 -0.190 NA ATOM 27 H LIG 1 -3.839 -0.398 -1.183 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 S LIG 1 -6.075 -0.620 -1.564 0.00 0.00 +0.058 S ATOM 29 O LIG 1 -6.910 -1.799 -1.621 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -5.832 0.203 -2.728 0.00 0.00 -0.153 OA BRANCH 28 31 ATOM 31 C LIG 1 -6.682 0.434 -0.270 0.00 0.00 +0.105 A ATOM 32 C LIG 1 -6.189 1.739 -0.167 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -6.663 2.571 0.847 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -7.627 2.103 1.742 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.126 0.804 1.624 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -7.658 -0.035 0.614 0.00 0.00 +0.028 A ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11