REMARK Name = BDB036485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.232 -0.003 -1.688 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.745 -0.248 -0.384 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.915 -0.806 0.600 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.603 -1.086 0.230 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.071 -0.851 -1.023 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -1.276 -1.286 -0.908 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -1.533 -1.750 0.318 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.353 -1.628 1.028 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.898 -0.298 -2.018 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.709 0.786 -3.899 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.148 0.529 -2.571 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.092 0.129 -0.125 0.00 0.00 -0.296 N ATOM 13 H LIG 1 4.617 0.160 -1.004 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.729 0.348 1.050 0.00 0.00 +0.136 A ATOM 15 C LIG 1 6.067 0.325 1.387 0.00 0.00 +0.114 A ATOM 16 C LIG 1 6.125 0.685 2.755 0.00 0.00 +0.079 A ATOM 17 C LIG 1 7.322 0.794 3.626 0.00 0.00 +0.069 C ATOM 18 N LIG 1 4.906 0.951 3.243 0.00 0.00 -0.176 NA ATOM 19 N LIG 1 4.091 0.772 2.188 0.00 0.00 -0.263 N ATOM 20 H LIG 1 3.107 0.983 2.300 0.00 0.00 +0.190 HD BRANCH 15 21 ATOM 21 C LIG 1 7.154 -0.009 0.530 0.00 0.00 +0.104 C ATOM 22 N LIG 1 8.041 -0.273 -0.170 0.00 0.00 -0.191 NA ENDBRANCH 15 21 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -2.207 -1.222 -1.935 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -2.003 -0.681 -2.769 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -3.847 -1.502 -1.734 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -4.470 -1.045 -2.963 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -3.991 -2.879 -1.312 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.341 -0.377 -0.461 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -5.100 -0.800 0.634 0.00 0.00 +0.150 A ATOM 30 C LIG 1 -5.463 0.115 1.631 0.00 0.00 +0.048 A ATOM 31 C LIG 1 -5.045 1.442 1.556 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -4.295 1.871 0.464 0.00 0.00 +0.048 A ATOM 33 C LIG 1 -3.970 0.972 -0.558 0.00 0.00 +0.150 A BRANCH 29 34 ATOM 34 O LIG 1 -5.612 -2.065 0.710 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -4.954 -2.833 1.720 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -3.234 1.426 -1.625 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -4.023 2.283 -2.457 0.00 0.00 +0.277 C ENDBRANCH 33 36 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 9