REMARK Name = BDB020802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.298 0.544 -1.339 0.00 0.00 +0.041 A ATOM 2 C LIG 1 -0.845 1.862 -1.292 0.00 0.00 +0.172 A ATOM 3 N LIG 1 -2.213 1.980 -1.328 0.00 0.00 -0.253 N ATOM 4 C LIG 1 -2.466 3.320 -1.348 0.00 0.00 +0.232 A ATOM 5 N LIG 1 -1.338 3.987 -1.268 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 -3.076 0.882 -1.377 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.581 -0.324 -1.452 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 -0.314 3.067 -1.233 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 -1.206 -0.455 -1.444 0.00 0.00 +0.126 A ENDROOT BRANCH 1 13 ATOM 10 N LIG 1 3.998 -0.062 -1.277 0.00 0.00 -0.173 NA ATOM 11 C LIG 1 3.366 0.528 -2.482 0.00 0.00 +0.114 C ATOM 12 C LIG 1 2.028 1.185 -2.147 0.00 0.00 +0.052 C ATOM 13 C LIG 1 1.144 0.258 -1.342 0.00 0.00 -0.037 C ATOM 14 C LIG 1 1.698 -0.768 -0.665 0.00 0.00 -0.006 C ATOM 15 C LIG 1 3.164 -1.091 -0.621 0.00 0.00 +0.137 C BRANCH 10 16 ATOM 16 S LIG 1 4.805 1.030 -0.252 0.00 0.00 +0.061 S ATOM 17 O LIG 1 3.852 1.520 0.721 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 5.588 1.934 -1.067 0.00 0.00 -0.153 OA BRANCH 16 23 ATOM 19 C LIG 1 8.783 -2.579 2.578 0.00 0.00 +0.044 C ATOM 20 C LIG 1 7.779 -1.710 1.879 0.00 0.00 -0.050 A ATOM 21 C LIG 1 6.793 -1.036 2.614 0.00 0.00 +0.005 A ATOM 22 C LIG 1 5.880 -0.198 1.973 0.00 0.00 +0.029 A ATOM 23 C LIG 1 5.959 -0.029 0.589 0.00 0.00 +0.106 A ATOM 24 C LIG 1 6.949 -0.676 -0.155 0.00 0.00 +0.029 A ATOM 25 C LIG 1 7.858 -1.513 0.493 0.00 0.00 +0.005 A ENDBRANCH 16 23 ENDBRANCH 10 16 ENDBRANCH 1 13 BRANCH 6 26 ATOM 26 N LIG 1 -4.444 1.042 -1.362 0.00 0.00 -0.310 N ATOM 27 H LIG 1 -4.872 0.139 -1.565 0.00 0.00 +0.149 HD BRANCH 26 28 ATOM 28 C LIG 1 -5.101 1.670 -0.218 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 -6.331 0.904 0.173 0.00 0.00 +0.012 A ATOM 30 C LIG 1 -6.268 -0.337 0.803 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -5.096 -1.171 1.165 0.00 0.00 +0.080 C ATOM 32 C LIG 1 -5.787 -2.190 2.071 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -7.192 -2.241 1.732 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 -7.426 -1.031 1.133 0.00 0.00 +0.124 A ATOM 35 C LIG 1 -8.685 -0.541 0.853 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -8.774 0.704 0.231 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -7.609 1.410 -0.100 0.00 0.00 +0.129 A ATOM 38 F LIG 1 -7.735 2.601 -0.702 0.00 0.00 -0.205 F ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 6 26 TORSDOF 6