REMARK Name = BDB045061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.976 0.355 -0.557 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -2.780 -0.250 -0.254 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.385 -0.812 0.906 0.00 0.00 -0.314 N ATOM 4 H LIG 1 -3.006 -0.827 1.716 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -1.151 -1.444 1.037 0.00 0.00 +0.030 C ATOM 6 C LIG 1 -0.866 -2.138 2.355 0.00 0.00 +0.132 C ATOM 7 N LIG 1 0.080 -3.247 2.231 0.00 0.00 -0.304 NA ATOM 8 H LIG 1 -0.351 -3.986 1.673 0.00 0.00 +0.123 HD ATOM 9 C LIG 1 1.311 -2.795 1.565 0.00 0.00 +0.161 C ATOM 10 C LIG 1 1.018 -2.198 0.194 0.00 0.00 +0.175 C ATOM 11 O LIG 1 1.835 -2.268 -0.723 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -0.270 -1.475 0.007 0.00 0.00 +0.029 C ATOM 13 C LIG 1 -0.533 -0.823 -1.348 0.00 0.00 +0.123 C ATOM 14 C LIG 1 -1.933 -0.239 -1.386 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -2.652 0.362 -2.397 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -3.872 0.732 -1.882 0.00 0.00 -0.354 N ATOM 17 H LIG 1 -4.607 1.206 -2.391 0.00 0.00 +0.166 HD ENDROOT BRANCH 13 18 ATOM 18 C LIG 1 0.466 0.222 -1.768 0.00 0.00 +0.118 A ATOM 19 O LIG 1 0.911 1.096 -0.815 0.00 0.00 -0.452 OA ATOM 20 C LIG 1 1.768 1.968 -1.427 0.00 0.00 +0.169 A ATOM 21 C LIG 1 1.884 1.641 -2.765 0.00 0.00 +0.057 A ATOM 22 C LIG 1 1.061 0.512 -2.982 0.00 0.00 +0.047 A BRANCH 20 23 ATOM 23 S LIG 1 2.557 3.247 -0.548 0.00 0.00 -0.014 S BRANCH 23 24 ATOM 24 C LIG 1 3.999 2.396 -0.114 0.00 0.00 +0.175 A ATOM 25 N LIG 1 3.986 1.095 0.310 0.00 0.00 -0.331 N ATOM 26 H LIG 1 3.171 0.502 0.380 0.00 0.00 +0.168 HD ATOM 27 C LIG 1 5.272 0.752 0.644 0.00 0.00 +0.085 A ATOM 28 C LIG 1 6.011 1.902 0.384 0.00 0.00 +0.091 A ATOM 29 C LIG 1 7.394 1.901 0.623 0.00 0.00 +0.030 A ATOM 30 C LIG 1 7.993 0.737 1.122 0.00 0.00 +0.004 A ATOM 31 C LIG 1 7.229 -0.404 1.381 0.00 0.00 +0.022 A ATOM 32 C LIG 1 5.850 -0.413 1.146 0.00 0.00 +0.066 A ATOM 33 CL LIG 1 4.915 -1.807 1.489 0.00 0.00 -0.081 Cl ATOM 34 N LIG 1 5.206 2.912 -0.082 0.00 0.00 -0.222 NA ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 13 18 BRANCH 1 35 ATOM 35 C LIG 1 -5.125 0.572 0.280 0.00 0.00 +0.357 C ATOM 36 O LIG 1 -5.225 0.227 1.452 0.00 0.00 -0.243 OA BRANCH 35 37 ATOM 37 O LIG 1 -6.093 1.216 -0.434 0.00 0.00 -0.460 OA BRANCH 37 39 ATOM 38 C LIG 1 -8.241 0.302 0.211 0.00 0.00 +0.048 C ATOM 39 C LIG 1 -7.307 1.497 0.277 0.00 0.00 +0.229 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 6