REMARK Name = BDB021004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.126 -1.286 -1.180 0.00 0.00 +0.011 A ATOM 2 C LIG 1 1.376 -0.840 -0.664 0.00 0.00 +0.010 A ATOM 3 C LIG 1 2.523 -0.916 -1.476 0.00 0.00 +0.072 A ATOM 4 N LIG 1 3.735 -0.512 -1.064 0.00 0.00 -0.246 NA ATOM 5 C LIG 1 3.890 -0.014 0.192 0.00 0.00 +0.083 A ATOM 6 C LIG 1 2.827 0.131 1.073 0.00 0.00 +0.044 A ATOM 7 C LIG 1 2.408 -1.429 -2.760 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.190 -1.877 -3.269 0.00 0.00 +0.003 A ATOM 9 C LIG 1 1.568 -0.300 0.626 0.00 0.00 +0.022 A ATOM 10 C LIG 1 0.051 -1.808 -2.479 0.00 0.00 +0.011 A ENDROOT BRANCH 1 22 ATOM 11 C LIG 1 -5.067 4.410 -1.107 0.00 0.00 +0.129 C ATOM 12 N LIG 1 -5.021 2.970 -1.204 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -5.811 2.554 -1.672 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -3.829 2.362 -1.519 0.00 0.00 +0.302 C ATOM 15 N LIG 1 -3.892 0.980 -1.592 0.00 0.00 -0.278 N ATOM 16 C LIG 1 -2.657 0.255 -1.900 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -2.254 -0.567 -0.724 0.00 0.00 +0.064 A ATOM 18 N LIG 1 -3.102 -0.818 0.331 0.00 0.00 -0.328 N ATOM 19 C LIG 1 -2.436 -1.576 1.250 0.00 0.00 +0.114 A ATOM 20 N LIG 1 -1.213 -1.839 0.843 0.00 0.00 -0.232 NA ATOM 21 C LIG 1 -4.450 -0.294 0.427 0.00 0.00 +0.142 C ATOM 22 C LIG 1 -1.089 -1.230 -0.385 0.00 0.00 +0.094 A ATOM 23 C LIG 1 -4.931 0.166 -0.949 0.00 0.00 +0.131 C ATOM 24 O LIG 1 -2.803 3.005 -1.715 0.00 0.00 -0.253 OA BRANCH 19 25 ATOM 25 C LIG 1 -3.003 -2.059 2.613 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -2.554 -3.390 3.156 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -3.952 -3.230 2.635 0.00 0.00 +0.012 C ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 5 28 ATOM 28 C LIG 1 5.264 0.345 0.503 0.00 0.00 +0.038 A ATOM 29 C LIG 1 6.119 0.961 -0.391 0.00 0.00 +0.118 A ATOM 30 N LIG 1 7.313 1.098 0.249 0.00 0.00 -0.274 N ATOM 31 C LIG 1 8.517 1.690 -0.279 0.00 0.00 +0.172 C ATOM 32 N LIG 1 7.313 0.601 1.498 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 6.068 0.134 1.646 0.00 0.00 +0.144 A ENDBRANCH 5 28 BRANCH 6 34 ATOM 34 C LIG 1 2.957 0.712 2.446 0.00 0.00 +0.374 C ATOM 35 F LIG 1 3.548 -0.141 3.327 0.00 0.00 -0.204 F ATOM 36 F LIG 1 3.681 1.865 2.486 0.00 0.00 -0.204 F ENDBRANCH 6 34 TORSDOF 4