REMARK Name = BDB027228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.852 -1.297 -0.259 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.527 -1.645 -0.568 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.093 -2.895 -0.123 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -0.846 -3.785 0.568 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.128 -3.449 0.838 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.652 -2.217 0.446 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.910 -4.461 1.578 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.291 -4.633 1.374 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.002 -5.598 2.087 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -6.317 -5.734 1.868 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -4.360 -6.411 3.010 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -5.050 -7.335 3.692 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -2.997 -6.275 3.230 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -2.280 -5.309 2.515 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 0.287 -0.762 -1.283 0.00 0.00 -0.327 N ATOM 16 C LIG 1 1.218 0.011 -0.432 0.00 0.00 +0.129 C ATOM 17 C LIG 1 2.169 0.882 -1.302 0.00 0.00 +0.056 C ATOM 18 C LIG 1 3.086 -0.070 -2.099 0.00 0.00 +0.027 C ATOM 19 C LIG 1 2.389 -1.384 -2.490 0.00 0.00 +0.021 C ATOM 20 C LIG 1 0.862 -1.286 -2.543 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 1.431 1.700 -2.303 0.00 0.00 -0.322 NA ATOM 22 H LIG 1 0.563 2.047 -1.891 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 2.004 2.515 -2.532 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 2.979 1.826 -0.378 0.00 0.00 +0.183 C BRANCH 24 25 ATOM 25 O LIG 1 3.854 2.648 -1.162 0.00 0.00 -0.369 OA BRANCH 25 26 ATOM 26 C LIG 1 4.539 3.618 -0.353 0.00 0.00 +0.273 C BRANCH 26 27 ATOM 27 C LIG 1 5.502 4.475 -1.168 0.00 0.00 +0.413 C ATOM 28 F LIG 1 6.125 5.372 -0.365 0.00 0.00 -0.168 F ATOM 29 F LIG 1 4.863 5.174 -2.132 0.00 0.00 -0.168 F ATOM 30 F LIG 1 6.463 3.728 -1.755 0.00 0.00 -0.168 F ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 31 ATOM 31 C LIG 1 -2.437 0.040 -0.661 0.00 0.00 +0.161 C BRANCH 31 36 ATOM 32 C LIG 1 -0.912 4.366 0.899 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -1.366 3.042 1.019 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -1.570 2.224 2.109 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 -2.000 1.088 1.600 0.00 0.00 +0.202 A ATOM 36 N LIG 1 -2.050 1.122 0.230 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -1.686 2.385 -0.159 0.00 0.00 +0.166 A ATOM 38 N LIG 1 -1.625 2.886 -1.403 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -1.211 4.168 -1.393 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -0.850 4.921 -0.332 0.00 0.00 -0.219 NA BRANCH 32 41 ATOM 41 N LIG 1 -0.530 5.142 1.988 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -0.932 4.819 2.862 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -0.607 6.131 1.783 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 10