REMARK Name = BDB005411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.446 -0.987 -0.760 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.738 0.079 -0.181 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.562 -0.128 -0.527 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.892 0.506 -0.398 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.705 -0.454 -1.210 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.928 -1.493 -1.784 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.256 -2.372 -2.563 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.592 -1.250 -1.294 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.631 -1.811 -1.413 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.092 -0.249 -1.459 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.034 -1.301 -1.495 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.716 -2.737 -1.167 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.381 -1.014 -1.803 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.811 0.292 -2.018 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.894 1.328 -1.930 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.411 2.952 -2.177 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.552 1.066 -1.653 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 1 22 ATOM 18 N LIG 1 5.595 -1.607 -0.288 0.00 0.00 -0.312 N ATOM 19 C LIG 1 4.700 -2.444 0.372 0.00 0.00 +0.252 A ATOM 20 O LIG 1 5.023 -3.365 1.116 0.00 0.00 -0.268 OA ATOM 21 C LIG 1 3.262 -2.165 0.146 0.00 0.00 +0.085 A ATOM 22 C LIG 1 2.861 -1.120 -0.600 0.00 0.00 +0.066 A ATOM 23 C LIG 1 3.865 -0.270 -1.242 0.00 0.00 +0.147 A ATOM 24 C LIG 1 5.170 -0.543 -1.067 0.00 0.00 +0.135 A BRANCH 18 26 ATOM 25 C LIG 1 7.568 -1.081 1.104 0.00 0.00 +0.027 C ATOM 26 C LIG 1 7.027 -1.833 -0.103 0.00 0.00 +0.121 C ENDBRANCH 18 26 BRANCH 23 27 ATOM 27 O LIG 1 3.334 0.760 -1.988 0.00 0.00 -0.493 OA ATOM 28 C LIG 1 4.230 1.550 -2.760 0.00 0.00 +0.277 C ENDBRANCH 23 27 ENDBRANCH 1 22 BRANCH 4 29 ATOM 29 C LIG 1 -2.407 0.609 1.026 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -2.850 1.846 1.524 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.348 1.955 2.826 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -3.416 0.828 3.650 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.986 -0.409 3.166 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.490 -0.519 1.864 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -3.925 0.943 4.985 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -4.332 1.042 6.067 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.294 1.162 0.626 0.00 0.00 +0.083 C ATOM 38 C LIG 1 0.843 2.548 0.164 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.052 0.951 2.119 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7