REMARK Name = BDB040206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.909 1.561 1.117 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.636 1.328 0.770 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.289 0.135 0.268 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.229 -0.892 0.143 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.575 -0.720 0.531 0.00 0.00 -0.034 A ATOM 6 C LIG 1 -3.879 0.568 1.009 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.051 -0.054 -0.132 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.033 0.937 -0.100 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.004 2.110 0.223 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.273 0.308 -0.577 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.530 0.870 -0.711 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.565 0.055 -1.187 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.301 -1.302 -1.497 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.016 -1.859 -1.354 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.007 -1.021 -0.887 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.564 -1.313 -0.632 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.736 -3.302 -1.674 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.308 -3.994 -0.581 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.749 -3.438 -2.602 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.808 -3.983 -2.158 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.970 0.605 -1.328 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.805 0.124 -0.236 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.297 0.227 0.643 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.188 0.620 -0.161 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.785 1.181 -1.478 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.310 2.376 -0.646 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.200 2.073 0.386 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.061 -0.376 0.590 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -4.734 -1.895 0.401 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -5.807 -1.585 -0.702 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -6.924 -1.916 0.297 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -5.910 -1.822 1.446 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -4.066 -3.294 0.307 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 -4.964 -4.483 0.257 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -5.149 -5.391 1.270 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.530 -5.406 2.568 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -6.029 -6.314 0.796 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -6.357 -6.014 -0.437 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -5.677 -4.872 -0.782 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 N LIG 1 -3.294 2.812 1.633 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -4.057 3.164 1.051 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 -2.226 3.826 1.626 0.00 0.00 +0.118 C BRANCH 42 43 ATOM 43 C LIG 1 -2.082 4.474 0.229 0.00 0.00 +0.102 C BRANCH 43 45 ATOM 44 C LIG 1 -3.898 6.099 0.359 0.00 0.00 +0.104 C ATOM 45 N LIG 1 -3.379 4.926 -0.348 0.00 0.00 -0.307 NA ATOM 46 C LIG 1 -3.197 5.245 -1.766 0.00 0.00 +0.104 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 12