REMARK Name = BDB052159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.858 1.027 1.010 0.00 0.00 +0.093 C ENDROOT BRANCH 1 3 ATOM 2 N LIG 1 2.795 1.570 -1.265 0.00 0.00 -0.294 N ATOM 3 C LIG 1 2.186 0.626 -0.432 0.00 0.00 +0.221 C ATOM 4 O LIG 1 1.891 -0.500 -0.849 0.00 0.00 -0.275 OA BRANCH 2 5 ATOM 5 C LIG 1 3.059 1.182 -2.640 0.00 0.00 +0.077 C ATOM 6 C LIG 1 1.928 0.993 -3.619 0.00 0.00 +0.024 C ATOM 7 C LIG 1 2.884 2.130 -3.800 0.00 0.00 +0.024 C ENDBRANCH 2 5 BRANCH 2 8 ATOM 8 C LIG 1 3.510 2.770 -0.794 0.00 0.00 +0.144 C BRANCH 8 11 ATOM 9 C LIG 1 6.898 1.304 0.202 0.00 0.00 +0.121 A ATOM 10 C LIG 1 5.525 1.524 0.080 0.00 0.00 +0.052 A ATOM 11 C LIG 1 5.011 2.576 -0.711 0.00 0.00 -0.008 A ATOM 12 C LIG 1 5.925 3.418 -1.364 0.00 0.00 +0.046 A ATOM 13 CL LIG 1 5.424 4.753 -2.338 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 7.301 3.203 -1.240 0.00 0.00 +0.024 A ATOM 15 C LIG 1 7.782 2.151 -0.461 0.00 0.00 +0.047 A BRANCH 9 16 ATOM 16 O LIG 1 7.488 0.314 0.936 0.00 0.00 -0.490 OA BRANCH 16 17 ATOM 17 C LIG 1 6.621 -0.654 1.541 0.00 0.00 +0.257 C BRANCH 17 18 ATOM 18 C LIG 1 7.472 -1.716 2.236 0.00 0.00 +0.200 C BRANCH 18 20 ATOM 19 C LIG 1 8.927 -3.537 1.849 0.00 0.00 +0.194 C ATOM 20 O LIG 1 8.088 -2.556 1.252 0.00 0.00 -0.380 OA ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 9 16 ENDBRANCH 8 11 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 0.689 2.034 1.045 0.00 0.00 +0.049 C BRANCH 21 22 ATOM 22 C LIG 1 -0.701 1.457 0.910 0.00 0.00 -0.047 A ATOM 23 C LIG 1 -1.557 1.413 2.018 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -2.846 0.887 1.903 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -3.305 0.395 0.677 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -2.449 0.431 -0.430 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -1.162 0.963 -0.316 0.00 0.00 +0.004 A BRANCH 25 28 ATOM 28 C LIG 1 -4.693 -0.183 0.552 0.00 0.00 +0.038 C BRANCH 28 29 ATOM 29 C LIG 1 -4.742 -1.645 0.998 0.00 0.00 +0.046 C BRANCH 29 30 ATOM 30 C LIG 1 -6.163 -2.207 0.970 0.00 0.00 +0.229 C BRANCH 30 31 ATOM 31 O LIG 1 -6.578 -2.405 -0.386 0.00 0.00 -0.489 OA BRANCH 31 32 ATOM 32 C LIG 1 -7.903 -2.135 -0.625 0.00 0.00 +0.157 A ATOM 33 C LIG 1 -8.196 -1.246 -1.672 0.00 0.00 +0.084 A ATOM 34 CL LIG 1 -6.950 -0.516 -2.622 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 -9.520 -0.918 -1.989 0.00 0.00 +0.027 A ATOM 36 C LIG 1 -10.583 -1.482 -1.277 0.00 0.00 -0.047 A ATOM 37 C LIG 1 -12.001 -1.153 -1.635 0.00 0.00 +0.044 C ATOM 38 C LIG 1 -10.298 -2.416 -0.276 0.00 0.00 +0.027 A ATOM 39 C LIG 1 -8.974 -2.750 0.043 0.00 0.00 +0.084 A ATOM 40 CL LIG 1 -8.761 -3.994 1.227 0.00 0.00 -0.080 Cl ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 BRANCH 1 41 ATOM 41 C LIG 1 1.603 -0.202 1.901 0.00 0.00 +0.090 C BRANCH 41 42 ATOM 42 N LIG 1 2.821 -1.012 2.072 0.00 0.00 -0.329 NA ATOM 43 H LIG 1 3.005 -1.466 1.169 0.00 0.00 +0.118 HD ATOM 44 H LIG 1 2.596 -1.788 2.697 0.00 0.00 +0.118 HD ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 17