REMARK Name = BDB052652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.669 -0.358 -0.725 0.00 0.00 +0.039 C ATOM 2 C LIG 1 0.343 -1.009 -1.325 0.00 0.00 +0.048 C ATOM 3 C LIG 1 1.722 -0.481 -1.374 0.00 0.00 +0.010 A ATOM 4 C LIG 1 2.478 -1.415 -2.089 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.827 -1.257 -2.331 0.00 0.00 +0.026 A ATOM 6 C LIG 1 4.438 -0.107 -1.827 0.00 0.00 +0.026 A ATOM 7 C LIG 1 3.690 0.844 -1.110 0.00 0.00 +0.049 A ATOM 8 N LIG 1 1.684 -2.482 -2.487 0.00 0.00 -0.281 N ATOM 9 H LIG 1 1.996 -3.288 -3.007 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 2.324 0.661 -0.871 0.00 0.00 +0.035 A ATOM 11 C LIG 1 0.376 -2.328 -2.062 0.00 0.00 +0.249 C ATOM 12 O LIG 1 -0.535 -3.112 -2.251 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 23 ATOM 13 C LIG 1 -3.128 -0.011 -0.090 0.00 0.00 -0.011 A ATOM 14 C LIG 1 -4.270 -0.863 -0.175 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -5.659 -0.677 0.232 0.00 0.00 +0.165 C ATOM 16 C LIG 1 -6.624 -1.795 -0.162 0.00 0.00 +0.080 C ATOM 17 C LIG 1 -5.952 -3.179 -0.154 0.00 0.00 +0.014 C ATOM 18 C LIG 1 -4.699 -3.230 -1.045 0.00 0.00 +0.054 C ATOM 19 O LIG 1 -6.047 0.335 0.817 0.00 0.00 -0.292 OA ATOM 20 C LIG 1 -3.854 -2.042 -0.751 0.00 0.00 +0.027 A ATOM 21 N LIG 1 -2.517 -1.947 -1.015 0.00 0.00 -0.358 N ATOM 22 H LIG 1 -1.963 -2.677 -1.454 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -2.042 -0.720 -0.606 0.00 0.00 +0.044 A BRANCH 13 24 ATOM 24 C LIG 1 -3.142 1.386 0.457 0.00 0.00 +0.047 C BRANCH 24 25 ATOM 25 C LIG 1 -3.142 1.412 1.981 0.00 0.00 +0.100 C BRANCH 25 29 ATOM 26 C LIG 1 -6.072 3.655 2.787 0.00 0.00 +0.128 C ATOM 27 N LIG 1 -5.226 2.538 2.459 0.00 0.00 -0.318 N ATOM 28 H LIG 1 -5.639 1.762 1.934 0.00 0.00 +0.148 HD ATOM 29 C LIG 1 -3.853 2.647 2.477 0.00 0.00 +0.213 C ATOM 30 O LIG 1 -3.247 3.650 2.839 0.00 0.00 -0.276 OA ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 1 23 BRANCH 7 31 ATOM 31 N LIG 1 4.353 1.975 -0.559 0.00 0.00 -0.216 N ATOM 32 H LIG 1 3.891 2.881 -0.641 0.00 0.00 +0.174 HD BRANCH 31 33 ATOM 33 S LIG 1 5.031 1.812 0.987 0.00 0.00 +0.072 S ATOM 34 O LIG 1 5.306 3.158 1.443 0.00 0.00 -0.150 OA ATOM 35 O LIG 1 4.217 0.907 1.769 0.00 0.00 -0.150 OA BRANCH 33 36 ATOM 36 C LIG 1 6.591 1.039 0.645 0.00 0.00 +0.108 A ATOM 37 C LIG 1 6.779 -0.313 0.950 0.00 0.00 +0.029 A ATOM 38 C LIG 1 8.011 -0.909 0.685 0.00 0.00 +0.002 A ATOM 39 C LIG 1 9.048 -0.155 0.131 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.859 1.198 -0.158 0.00 0.00 +0.002 A ATOM 41 C LIG 1 7.629 1.802 0.102 0.00 0.00 +0.029 A ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 7 31 TORSDOF 7