REMARK Name = BDB035422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.653 -0.177 1.134 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.267 -1.435 0.608 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.917 -1.765 0.385 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.035 -0.801 0.705 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.523 -0.849 0.577 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.951 0.455 1.071 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.857 1.235 1.458 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.795 2.365 1.907 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.348 0.430 1.223 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.670 0.770 1.450 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.322 0.830 1.132 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.327 -0.049 0.688 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.710 0.266 0.711 0.00 0.00 -0.032 A ATOM 14 C LIG 1 6.049 1.530 1.222 0.00 0.00 +0.005 A ATOM 15 C LIG 1 5.076 2.420 1.673 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.726 2.071 1.625 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.793 -0.780 0.164 0.00 0.00 +0.058 C ATOM 18 C LIG 1 8.307 -0.600 0.526 0.00 0.00 +0.037 C ATOM 19 C LIG 1 8.410 -2.138 0.691 0.00 0.00 +0.094 C ATOM 20 C LIG 1 6.889 -2.130 0.968 0.00 0.00 +0.037 C BRANCH 17 21 ATOM 21 C LIG 1 6.585 -1.004 -1.396 0.00 0.00 +0.144 A ATOM 22 N LIG 1 6.592 -0.064 -2.391 0.00 0.00 -0.320 N ATOM 23 C LIG 1 6.785 1.355 -2.274 0.00 0.00 +0.151 C ATOM 24 C LIG 1 6.367 -0.743 -3.549 0.00 0.00 +0.224 A ATOM 25 N LIG 1 6.234 -2.022 -3.288 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 6.369 -2.188 -1.932 0.00 0.00 -0.134 NA ENDBRANCH 17 21 BRANCH 19 27 ATOM 27 C LIG 1 9.245 -2.590 1.782 0.00 0.00 +0.066 C ATOM 28 N LIG 1 9.916 -2.934 2.662 0.00 0.00 -0.196 NA ENDBRANCH 19 27 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 -0.514 -3.095 -0.192 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.422 -3.724 0.570 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.040 -2.968 -1.429 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.543 -3.974 -0.325 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -4.121 0.136 1.360 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 -6.373 -0.156 0.375 0.00 0.00 +0.074 C ATOM 35 N LIG 1 -4.916 0.030 0.135 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 -4.619 1.100 -0.835 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -5.452 1.010 -2.131 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -6.897 0.918 -1.868 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 -7.641 0.782 -3.118 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -7.141 -0.236 -0.985 0.00 0.00 +0.103 C BRANCH 34 42 ATOM 41 C LIG 1 -7.103 2.261 1.133 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -7.054 0.767 1.449 0.00 0.00 +0.001 C ATOM 43 C LIG 1 -8.475 0.285 1.782 0.00 0.00 +0.009 C ENDBRANCH 34 42 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 8