REMARK Name = BDB010658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.640 -0.344 -0.126 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.301 -0.391 -0.473 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.178 -1.627 -0.097 0.00 0.00 +0.115 A ATOM 4 C LIG 1 0.865 -2.176 0.634 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.806 -3.361 1.262 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -0.368 -3.974 1.098 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.443 -3.542 0.396 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.356 -2.349 -0.235 0.00 0.00 +0.101 A ATOM 9 N LIG 1 1.954 -1.362 0.641 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.541 -5.292 1.751 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -1.699 -5.952 1.589 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -2.497 -5.655 1.052 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.593 -7.099 2.270 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.450 -7.965 2.354 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -0.355 -7.141 2.861 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.309 -5.926 2.492 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.505 -1.950 -1.034 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.707 -1.571 -0.417 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -4.799 -1.171 -1.187 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -6.251 -0.674 -0.410 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -4.720 -1.161 -2.577 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.540 -1.557 -3.205 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.441 -1.951 -2.438 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 2.848 0.947 -1.875 0.00 0.00 +0.102 C ATOM 25 N LIG 1 2.447 0.696 -0.461 0.00 0.00 -0.290 N ATOM 26 C LIG 1 3.634 0.908 0.411 0.00 0.00 +0.102 C ATOM 27 C LIG 1 4.539 1.817 -0.426 0.00 0.00 +0.027 C ATOM 28 C LIG 1 4.357 1.242 -1.817 0.00 0.00 +0.027 C BRANCH 24 29 ATOM 29 C LIG 1 2.486 -0.081 -2.976 0.00 0.00 +0.181 C BRANCH 29 31 ATOM 30 C LIG 1 3.727 -2.034 -2.353 0.00 0.00 +0.194 C ATOM 31 O LIG 1 2.460 -1.466 -2.644 0.00 0.00 -0.381 OA ENDBRANCH 29 31 ENDBRANCH 24 29 BRANCH 26 32 ATOM 32 C LIG 1 3.262 1.539 1.760 0.00 0.00 +0.181 C BRANCH 32 33 ATOM 33 O LIG 1 4.447 1.908 2.474 0.00 0.00 -0.381 OA ATOM 34 C LIG 1 4.137 2.416 3.765 0.00 0.00 +0.194 C ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 -0.466 0.732 -0.981 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -0.709 1.859 0.048 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -1.423 1.338 1.311 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -2.223 2.436 2.001 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -3.358 2.946 1.097 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -3.798 4.342 1.542 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -2.979 2.925 -0.395 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.471 3.030 -0.607 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 9