REMARK Name = BDB038466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.650 -0.642 -3.114 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.447 -0.686 -2.519 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.222 0.012 -1.391 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.193 0.859 -0.870 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -3.439 0.938 -1.488 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.670 0.160 -2.621 0.00 0.00 +0.053 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.017 -0.149 -0.734 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.062 -0.947 -1.193 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.213 -1.591 -2.214 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.104 -0.898 -0.159 0.00 0.00 +0.046 A ATOM 11 C LIG 1 3.337 -1.522 -0.147 0.00 0.00 +0.059 A ATOM 12 C LIG 1 4.157 -1.320 0.962 0.00 0.00 +0.122 A ATOM 13 C LIG 1 3.721 -0.517 2.033 0.00 0.00 +0.058 A ATOM 14 C LIG 1 2.462 0.119 2.005 0.00 0.00 +0.064 A ATOM 15 C LIG 1 1.662 -0.093 0.886 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.293 0.420 0.572 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 1.990 0.960 3.160 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.350 2.093 2.755 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.999 1.376 3.973 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.110 0.299 3.957 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 O LIG 1 5.364 -1.973 0.921 0.00 0.00 -0.486 OA BRANCH 21 22 ATOM 22 C LIG 1 6.421 -1.544 1.809 0.00 0.00 +0.201 C ATOM 23 C LIG 1 7.088 -0.172 1.521 0.00 0.00 +0.130 C ATOM 24 N LIG 1 8.394 -0.790 1.854 0.00 0.00 -0.298 NA ATOM 25 C LIG 1 9.412 -0.386 0.890 0.00 0.00 +0.105 C ATOM 26 C LIG 1 7.827 -2.112 1.486 0.00 0.00 +0.130 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 27 ATOM 27 C LIG 1 -4.484 1.818 -0.956 0.00 0.00 +0.079 A ATOM 28 N LIG 1 -5.091 2.816 -1.692 0.00 0.00 -0.266 N ATOM 29 C LIG 1 -4.783 3.236 -3.042 0.00 0.00 +0.173 C ATOM 30 N LIG 1 -6.062 3.470 -1.024 0.00 0.00 -0.179 NA ATOM 31 C LIG 1 -6.040 2.914 0.186 0.00 0.00 +0.146 A ATOM 32 C LIG 1 -5.075 1.898 0.300 0.00 0.00 +0.064 A BRANCH 32 33 ATOM 33 C LIG 1 -4.723 1.026 1.550 0.00 0.00 +0.167 A ATOM 34 N LIG 1 -5.295 1.047 2.797 0.00 0.00 -0.316 N ATOM 35 C LIG 1 -6.392 1.845 3.268 0.00 0.00 +0.152 C ATOM 36 C LIG 1 -4.617 0.133 3.546 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -3.683 -0.427 2.818 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -3.760 0.122 1.563 0.00 0.00 -0.129 NA ENDBRANCH 32 33 ENDBRANCH 5 27 BRANCH 1 39 ATOM 39 N LIG 1 -2.893 -1.372 -4.291 0.00 0.00 -0.329 N ATOM 40 H LIG 1 -3.752 -1.903 -4.188 0.00 0.00 +0.147 HD BRANCH 39 42 ATOM 41 C LIG 1 -1.710 -3.524 -3.978 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -1.784 -2.214 -4.748 0.00 0.00 +0.099 C ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 8