REMARK Name = BDB063605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.387 1.286 -1.159 0.00 0.00 -0.219 N ATOM 2 C LIG 1 -1.565 0.640 -2.339 0.00 0.00 +0.247 C ATOM 3 O LIG 1 -0.878 0.782 -3.345 0.00 0.00 -0.273 OA ATOM 4 C LIG 1 -2.780 -0.291 -2.226 0.00 0.00 +0.114 C ATOM 5 C LIG 1 -3.784 0.201 -3.277 0.00 0.00 +0.042 C ATOM 6 C LIG 1 -2.256 -1.710 -2.478 0.00 0.00 +0.042 C ATOM 7 N LIG 1 -3.190 -0.037 -0.838 0.00 0.00 -0.241 N ATOM 8 C LIG 1 -2.334 0.921 -0.246 0.00 0.00 +0.317 C ATOM 9 O LIG 1 -2.389 1.394 0.881 0.00 0.00 -0.252 OA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -4.289 -0.680 -0.175 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.593 -0.424 1.173 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -5.662 -1.054 1.832 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -6.470 -1.975 1.162 0.00 0.00 +0.055 A ATOM 14 C LIG 1 -6.192 -2.236 -0.182 0.00 0.00 +0.014 A ATOM 15 C LIG 1 -5.120 -1.602 -0.831 0.00 0.00 +0.024 A BRANCH 13 16 ATOM 16 C LIG 1 -7.627 -2.656 1.848 0.00 0.00 +0.417 C ATOM 17 F LIG 1 -7.672 -3.993 1.592 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -7.603 -2.537 3.205 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -8.832 -2.160 1.448 0.00 0.00 -0.166 F ENDBRANCH 13 16 ENDBRANCH 7 10 BRANCH 1 20 ATOM 20 C LIG 1 -0.323 2.226 -0.898 0.00 0.00 +0.153 C BRANCH 20 27 ATOM 21 C LIG 1 3.967 -0.251 -1.753 0.00 0.00 +0.047 C ATOM 22 C LIG 1 3.002 0.340 -0.763 0.00 0.00 -0.008 A ATOM 23 C LIG 1 3.217 0.279 0.624 0.00 0.00 +0.128 A ATOM 24 C LIG 1 2.242 0.748 1.521 0.00 0.00 -0.008 A ATOM 25 C LIG 1 2.409 0.620 3.007 0.00 0.00 +0.047 C ATOM 26 C LIG 1 1.104 1.393 1.014 0.00 0.00 +0.012 A ATOM 27 C LIG 1 0.911 1.540 -0.366 0.00 0.00 -0.029 A ATOM 28 C LIG 1 1.856 0.993 -1.244 0.00 0.00 +0.012 A BRANCH 23 29 ATOM 29 O LIG 1 4.339 -0.320 1.131 0.00 0.00 -0.475 OA BRANCH 29 30 ATOM 30 C LIG 1 5.540 0.481 1.234 0.00 0.00 +0.200 C ATOM 31 C LIG 1 6.047 0.289 2.672 0.00 0.00 +0.067 C ATOM 32 C LIG 1 5.391 1.989 0.953 0.00 0.00 +0.067 C BRANCH 30 33 ATOM 33 C LIG 1 6.612 -0.146 0.323 0.00 0.00 +0.348 C ATOM 34 O LIG 1 6.613 -1.271 -0.156 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 7.679 0.653 0.099 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 8.272 0.097 -0.451 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 20 27 ENDBRANCH 1 20 TORSDOF 8