REMARK Name = BDB036678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.998 0.839 0.545 0.00 0.00 +0.078 A ATOM 2 C LIG 1 2.296 0.963 1.772 0.00 0.00 +0.142 A ATOM 3 C LIG 1 1.256 1.895 1.932 0.00 0.00 +0.062 A ATOM 4 C LIG 1 0.891 2.706 0.840 0.00 0.00 +0.068 A ATOM 5 C LIG 1 1.610 2.565 -0.335 0.00 0.00 +0.171 A ATOM 6 O LIG 1 1.149 3.445 -1.259 0.00 0.00 -0.353 OA ATOM 7 N LIG 1 0.114 4.180 -0.719 0.00 0.00 -0.061 NA ATOM 8 C LIG 1 -0.052 3.725 0.529 0.00 0.00 +0.188 A ATOM 9 C LIG 1 2.654 1.664 -0.532 0.00 0.00 +0.076 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 4.024 -0.140 0.466 0.00 0.00 -0.297 N ATOM 11 H LIG 1 4.240 -0.475 1.407 0.00 0.00 +0.154 HD BRANCH 10 16 ATOM 12 C LIG 1 5.190 -1.684 -2.536 0.00 0.00 +0.064 A ATOM 13 N LIG 1 6.078 -2.110 -1.630 0.00 0.00 -0.177 NA ATOM 14 N LIG 1 5.660 -1.543 -0.486 0.00 0.00 -0.264 N ATOM 15 H LIG 1 6.188 -1.722 0.359 0.00 0.00 +0.190 HD ATOM 16 C LIG 1 4.547 -0.754 -0.620 0.00 0.00 +0.119 A ATOM 17 C LIG 1 4.214 -0.840 -1.952 0.00 0.00 +0.068 A BRANCH 12 19 ATOM 18 C LIG 1 4.535 -3.401 -4.233 0.00 0.00 +0.010 C ATOM 19 C LIG 1 5.295 -2.112 -3.960 0.00 0.00 +0.054 C ENDBRANCH 12 19 ENDBRANCH 10 16 ENDBRANCH 1 10 BRANCH 2 20 ATOM 20 O LIG 1 2.740 0.124 2.775 0.00 0.00 -0.493 OA ATOM 21 C LIG 1 1.894 -0.013 3.913 0.00 0.00 +0.277 C ENDBRANCH 2 20 BRANCH 8 22 ATOM 22 N LIG 1 -1.069 4.295 1.286 0.00 0.00 -0.196 N ATOM 23 H LIG 1 -1.638 4.968 0.776 0.00 0.00 +0.175 HD BRANCH 22 24 ATOM 24 S LIG 1 -1.974 3.497 2.446 0.00 0.00 +0.081 S ATOM 25 O LIG 1 -1.109 3.304 3.591 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 -3.207 4.245 2.598 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 -2.407 1.937 1.714 0.00 0.00 +0.191 A ATOM 28 C LIG 1 -2.215 0.740 2.408 0.00 0.00 +0.151 A ATOM 29 C LIG 1 -2.503 -0.482 1.795 0.00 0.00 +0.058 A ATOM 30 C LIG 1 -3.035 -0.530 0.503 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -3.271 0.677 -0.171 0.00 0.00 +0.058 A ATOM 32 C LIG 1 -2.956 1.911 0.418 0.00 0.00 +0.151 A BRANCH 30 33 ATOM 33 C LIG 1 -3.337 -1.824 -0.092 0.00 0.00 +0.089 A ATOM 34 N LIG 1 -3.315 -3.000 0.627 0.00 0.00 -0.236 NA ATOM 35 C LIG 1 -3.624 -3.946 -0.230 0.00 0.00 +0.199 A ATOM 36 N LIG 1 -3.844 -3.433 -1.474 0.00 0.00 -0.339 N ATOM 37 C LIG 1 -4.198 -4.197 -2.642 0.00 0.00 +0.150 C ATOM 38 C LIG 1 -3.666 -2.079 -1.408 0.00 0.00 +0.115 A ENDBRANCH 30 33 BRANCH 28 39 ATOM 39 O LIG 1 -1.682 0.690 3.666 0.00 0.00 -0.493 OA ATOM 40 C LIG 1 -2.719 0.602 4.647 0.00 0.00 +0.277 C ENDBRANCH 28 39 BRANCH 32 41 ATOM 41 O LIG 1 -3.179 3.116 -0.198 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -3.438 3.112 -1.597 0.00 0.00 +0.277 C ENDBRANCH 32 41 ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 8 22 TORSDOF 10