REMARK Name = BDB005445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.351 0.345 -0.106 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.375 -0.660 -0.037 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.745 -0.041 0.419 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.143 -0.344 0.797 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.553 0.997 1.317 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.535 1.978 1.188 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.571 3.166 1.470 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.408 1.257 0.651 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.880 1.510 0.328 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.883 1.301 1.717 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.630 0.484 2.591 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.050 -0.669 3.362 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.982 0.796 2.838 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.573 1.928 2.281 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.814 2.768 1.480 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.531 4.178 0.802 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.481 2.466 1.205 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.023 -0.880 -0.330 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -3.231 -0.254 -1.585 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.569 1.032 -2.002 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.082 -0.867 -2.531 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.721 -2.071 -2.252 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -5.749 -2.790 -3.428 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -4.524 -2.696 -1.032 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.684 -2.108 -0.086 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 3.053 -0.064 -1.906 0.00 0.00 +0.131 A ATOM 27 C LIG 1 2.729 0.150 -0.556 0.00 0.00 +0.060 A ATOM 28 C LIG 1 3.760 0.195 0.390 0.00 0.00 +0.028 A ATOM 29 C LIG 1 5.085 0.004 -0.013 0.00 0.00 +0.038 A ATOM 30 C LIG 1 5.395 -0.263 -1.351 0.00 0.00 +0.016 A ATOM 31 C LIG 1 4.374 -0.295 -2.300 0.00 0.00 +0.047 A BRANCH 29 32 ATOM 32 C LIG 1 6.148 0.003 1.012 0.00 0.00 +0.246 C ATOM 33 N LIG 1 7.206 0.903 0.886 0.00 0.00 -0.304 N ATOM 34 C LIG 1 8.275 0.829 1.867 0.00 0.00 +0.132 C ATOM 35 C LIG 1 7.149 2.128 0.100 0.00 0.00 +0.132 C ATOM 36 O LIG 1 6.050 -0.819 1.919 0.00 0.00 -0.270 OA ENDBRANCH 29 32 BRANCH 26 38 ATOM 37 C LIG 1 1.807 1.179 -3.379 0.00 0.00 +0.277 C ATOM 38 O LIG 1 2.081 -0.129 -2.872 0.00 0.00 -0.494 OA ENDBRANCH 26 38 ENDBRANCH 1 27 BRANCH 2 39 ATOM 39 C LIG 1 0.590 -2.076 -0.318 0.00 0.00 +0.083 C ATOM 40 C LIG 1 -0.086 -2.530 -1.610 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.205 -2.973 0.860 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6