REMARK Name = BDB055181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.158 2.162 0.469 0.00 0.00 +0.090 C ATOM 2 C LIG 1 -0.350 2.514 1.730 0.00 0.00 +0.034 C ATOM 3 C LIG 1 1.153 2.753 1.451 0.00 0.00 +0.072 C ATOM 4 C LIG 1 1.203 3.941 0.426 0.00 0.00 +0.099 C ATOM 5 N LIG 1 0.200 3.945 -0.657 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 -0.493 4.669 -0.464 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -0.475 2.656 -0.813 0.00 0.00 +0.093 C ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 1.844 1.486 1.101 0.00 0.00 -0.283 NA ATOM 9 C LIG 1 2.446 0.727 2.241 0.00 0.00 +0.033 C ATOM 10 C LIG 1 1.501 0.516 3.444 0.00 0.00 +0.029 C ATOM 11 C LIG 1 3.738 1.380 2.802 0.00 0.00 +0.029 C ATOM 12 C LIG 1 2.769 -0.693 1.697 0.00 0.00 +0.135 C ATOM 13 N LIG 1 3.664 -0.683 0.546 0.00 0.00 -0.267 N ATOM 14 C LIG 1 3.430 0.257 -0.463 0.00 0.00 +0.234 C ATOM 15 O LIG 1 3.760 0.095 -1.641 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 2.810 1.592 -0.020 0.00 0.00 +0.181 C BRANCH 13 17 ATOM 17 C LIG 1 4.429 -1.856 0.252 0.00 0.00 +0.055 A ATOM 18 C LIG 1 5.749 -1.776 -0.241 0.00 0.00 +0.062 A ATOM 19 CL LIG 1 6.612 -0.276 -0.372 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 6.470 -2.941 -0.532 0.00 0.00 +0.022 A ATOM 21 C LIG 1 5.896 -4.194 -0.324 0.00 0.00 +0.002 A ATOM 22 C LIG 1 4.606 -4.287 0.193 0.00 0.00 +0.002 A ATOM 23 C LIG 1 3.881 -3.129 0.488 0.00 0.00 +0.025 A ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 26 ATOM 24 N LIG 1 -2.333 0.352 -0.671 0.00 0.00 -0.312 N ATOM 25 H LIG 1 -2.775 1.105 -1.180 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -1.457 0.664 0.354 0.00 0.00 +0.218 C ATOM 27 O LIG 1 -1.001 -0.189 1.108 0.00 0.00 -0.275 OA BRANCH 24 28 ATOM 28 C LIG 1 -2.800 -1.007 -0.913 0.00 0.00 +0.073 C BRANCH 28 29 ATOM 29 C LIG 1 -3.287 -1.186 -2.365 0.00 0.00 +0.025 C BRANCH 29 31 ATOM 30 C LIG 1 -1.196 -0.223 -3.516 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -2.162 -1.401 -3.403 0.00 0.00 -0.015 C ATOM 32 C LIG 1 -2.781 -1.690 -4.774 0.00 0.00 +0.007 C ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C LIG 1 -3.872 -1.433 0.119 0.00 0.00 +0.025 C BRANCH 33 34 ATOM 34 C LIG 1 -5.287 -0.831 -0.020 0.00 0.00 -0.015 C ATOM 35 C LIG 1 -6.227 -1.520 0.980 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -5.332 0.680 0.209 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 8