REMARK Name = BDB063279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.978 -0.569 -0.644 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 0.208 -1.447 -0.856 0.00 0.00 +0.107 C ATOM 3 C LIG 1 0.900 -1.946 0.455 0.00 0.00 +0.092 C ATOM 4 N LIG 1 1.261 -0.780 1.322 0.00 0.00 -0.304 N ATOM 5 C LIG 1 0.064 0.043 1.617 0.00 0.00 +0.122 C ATOM 6 C LIG 1 -0.618 0.512 0.306 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.384 -0.055 1.006 0.00 0.00 +0.162 A ATOM 8 S LIG 1 3.177 0.927 2.193 0.00 0.00 -0.052 S ATOM 9 C LIG 1 4.364 1.391 1.044 0.00 0.00 +0.041 A ATOM 10 C LIG 1 4.083 0.768 -0.169 0.00 0.00 +0.080 A ATOM 11 C LIG 1 4.932 1.008 -1.267 0.00 0.00 +0.029 A ATOM 12 C LIG 1 6.035 1.859 -1.124 0.00 0.00 +0.014 A ATOM 13 C LIG 1 6.315 2.474 0.102 0.00 0.00 +0.056 A ATOM 14 C LIG 1 5.468 2.248 1.203 0.00 0.00 +0.029 A ATOM 15 N LIG 1 2.967 -0.046 -0.170 0.00 0.00 -0.225 NA BRANCH 13 16 ATOM 16 C LIG 1 7.496 3.407 0.239 0.00 0.00 +0.417 C ATOM 17 F LIG 1 8.047 3.389 1.485 0.00 0.00 -0.166 F ATOM 18 F LIG 1 7.160 4.703 -0.004 0.00 0.00 -0.166 F ATOM 19 F LIG 1 8.512 3.114 -0.620 0.00 0.00 -0.166 F ENDBRANCH 13 16 ENDBRANCH 4 7 BRANCH 3 20 ATOM 20 C LIG 1 2.070 -2.951 0.239 0.00 0.00 +0.005 C ATOM 21 C LIG 1 2.622 -3.458 1.580 0.00 0.00 +0.009 C ATOM 22 C LIG 1 1.639 -4.164 -0.598 0.00 0.00 +0.009 C ENDBRANCH 3 20 BRANCH 1 23 ATOM 23 C LIG 1 -2.143 -1.351 -0.197 0.00 0.00 +0.119 C BRANCH 23 27 ATOM 24 C LIG 1 -6.271 0.543 2.017 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -5.417 0.366 0.796 0.00 0.00 -0.050 A ATOM 26 C LIG 1 -4.226 -0.369 0.865 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -3.436 -0.565 -0.277 0.00 0.00 -0.033 A ATOM 28 C LIG 1 -3.865 -0.033 -1.502 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -5.057 0.696 -1.591 0.00 0.00 -0.036 A ATOM 30 C LIG 1 -5.830 0.886 -0.437 0.00 0.00 +0.007 A BRANCH 29 31 ATOM 31 C LIG 1 -5.483 1.310 -2.904 0.00 0.00 +0.155 C BRANCH 31 32 ATOM 32 C LIG 1 -5.304 2.810 -2.994 0.00 0.00 +0.309 C ATOM 33 O LIG 1 -6.031 3.524 -3.674 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -4.242 3.316 -2.327 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 -3.735 2.650 -1.821 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 8