REMARK Name = BDB059926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.657 0.832 -2.698 0.00 0.00 +0.202 A ATOM 2 C LIG 1 -0.002 0.902 -1.478 0.00 0.00 +0.099 A ATOM 3 N LIG 1 -1.245 1.434 -1.786 0.00 0.00 -0.269 N ATOM 4 C LIG 1 -2.253 1.674 -0.829 0.00 0.00 +0.202 A ATOM 5 N LIG 1 -2.005 1.407 0.422 0.00 0.00 -0.224 NA ATOM 6 C LIG 1 -0.773 0.892 0.750 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -1.265 1.666 -3.138 0.00 0.00 +0.209 A ATOM 8 C LIG 1 0.245 0.605 -0.095 0.00 0.00 +0.001 A ATOM 9 N LIG 1 -0.145 1.310 -3.722 0.00 0.00 -0.217 NA ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 1.546 0.022 0.458 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.430 1.115 1.077 0.00 0.00 +0.025 C ATOM 12 C LIG 1 3.773 0.536 1.514 0.00 0.00 +0.109 C ATOM 13 N LIG 1 3.547 -0.587 2.460 0.00 0.00 -0.181 NA ATOM 14 C LIG 1 2.736 -1.684 1.876 0.00 0.00 +0.109 C ATOM 15 C LIG 1 1.372 -1.137 1.456 0.00 0.00 +0.025 C BRANCH 13 16 ATOM 16 S LIG 1 4.919 -1.081 3.347 0.00 0.00 +0.035 S ATOM 17 O LIG 1 5.550 0.106 3.884 0.00 0.00 -0.158 OA ATOM 18 O LIG 1 4.517 -2.167 4.215 0.00 0.00 -0.158 OA BRANCH 16 19 ATOM 19 C LIG 1 6.065 -1.830 2.144 0.00 0.00 +0.148 C ATOM 20 C LIG 1 7.508 -1.808 2.575 0.00 0.00 +0.029 C ATOM 21 C LIG 1 7.031 -0.879 1.490 0.00 0.00 +0.029 C ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 8 10 BRANCH 1 23 ATOM 22 C LIG 1 2.506 0.558 -4.755 0.00 0.00 +0.202 C ATOM 23 S LIG 1 2.260 0.249 -3.028 0.00 0.00 +0.013 S ATOM 24 O LIG 1 2.188 -1.182 -2.801 0.00 0.00 -0.168 OA ATOM 25 O LIG 1 3.139 1.106 -2.257 0.00 0.00 -0.168 OA ENDBRANCH 1 23 BRANCH 4 26 ATOM 26 N LIG 1 -3.465 2.186 -1.240 0.00 0.00 -0.310 N ATOM 27 H LIG 1 -3.701 2.190 -2.224 0.00 0.00 +0.149 HD BRANCH 26 28 ATOM 28 C LIG 1 -4.629 2.251 -0.377 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 -5.579 1.138 -0.712 0.00 0.00 +0.012 A ATOM 30 C LIG 1 -5.534 -0.107 -0.094 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -4.596 -0.644 0.922 0.00 0.00 +0.080 C ATOM 32 C LIG 1 -5.362 -1.904 1.324 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -6.236 -2.286 0.237 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 -6.417 -1.118 -0.457 0.00 0.00 +0.124 A ATOM 35 C LIG 1 -7.367 -0.951 -1.444 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -7.430 0.287 -2.080 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -6.544 1.310 -1.714 0.00 0.00 +0.129 A ATOM 38 F LIG 1 -6.616 2.480 -2.366 0.00 0.00 -0.205 F ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 4 26 TORSDOF 7