REMARK Name = BDB011079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.230 -1.661 0.102 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -0.585 -0.445 0.333 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.480 0.570 0.010 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -2.592 -0.101 -0.475 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -3.702 0.489 -0.940 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -3.642 1.817 -0.897 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.625 2.579 -0.434 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.519 1.963 0.046 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.432 -1.444 -0.404 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.816 2.568 -1.395 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.798 3.911 -1.360 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.059 4.504 -1.022 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.968 4.330 -1.859 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.318 5.492 -1.983 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.711 3.229 -2.206 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.912 2.084 -1.882 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.503 2.849 0.585 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.346 3.036 1.966 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.631 3.908 2.439 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.853 4.132 4.125 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.419 4.582 1.520 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.289 4.444 0.180 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.325 3.595 -0.252 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.702 -3.081 0.321 0.00 0.00 +0.147 C ATOM 25 C LIG 1 -0.070 -3.588 -0.989 0.00 0.00 +0.052 C BRANCH 24 26 ATOM 26 O LIG 1 0.347 -3.050 1.305 0.00 0.00 -0.367 OA ATOM 27 C LIG 1 -0.057 -3.176 2.662 0.00 0.00 +0.195 C ENDBRANCH 24 26 BRANCH 24 28 ATOM 28 C LIG 1 -1.891 -4.035 0.670 0.00 0.00 +0.202 C BRANCH 28 30 ATOM 29 C LIG 1 -2.520 -6.266 1.129 0.00 0.00 +0.194 C ATOM 30 O LIG 1 -1.436 -5.382 0.872 0.00 0.00 -0.380 OA ENDBRANCH 28 30 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 2 31 ATOM 31 C LIG 1 0.759 -0.243 0.851 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 1.929 -0.575 -0.095 0.00 0.00 +0.009 C ATOM 33 C LIG 1 3.278 -0.227 0.573 0.00 0.00 +0.005 C ATOM 34 C LIG 1 3.793 1.148 0.158 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.017 1.252 -1.362 0.00 0.00 -0.014 C ATOM 36 C LIG 1 5.485 1.027 -1.728 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.120 0.289 -2.158 0.00 0.00 +0.003 C ATOM 38 C LIG 1 1.773 0.097 -1.472 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 8