REMARK Name = BDB056806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.859 0.257 1.368 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.510 -0.130 0.703 0.00 0.00 +0.043 C ATOM 3 C LIG 1 0.796 0.528 -0.655 0.00 0.00 +0.114 C ATOM 4 N LIG 1 1.908 -0.144 -1.342 0.00 0.00 -0.301 N ATOM 5 C LIG 1 1.841 -0.303 -2.723 0.00 0.00 +0.217 C ATOM 6 O LIG 1 0.938 0.197 -3.394 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 2.959 -0.722 -0.500 0.00 0.00 +0.108 C ATOM 8 C LIG 1 3.069 -0.018 0.846 0.00 0.00 +0.019 C ATOM 9 C LIG 1 1.748 -0.014 1.625 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 2.946 -1.124 -3.368 0.00 0.00 +0.111 C BRANCH 10 11 ATOM 11 C LIG 1 2.672 -1.371 -4.849 0.00 0.00 +0.087 C BRANCH 11 12 ATOM 12 N LIG 1 3.728 -2.176 -5.468 0.00 0.00 -0.330 NA ATOM 13 H LIG 1 3.821 -3.064 -4.978 0.00 0.00 +0.118 HD ATOM 14 H LIG 1 4.624 -1.699 -5.377 0.00 0.00 +0.118 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 16 ATOM 15 C LIG 1 -2.406 -1.097 -0.295 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -2.107 0.093 0.444 0.00 0.00 -0.005 A ATOM 17 C LIG 1 -3.046 1.153 0.343 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -4.200 1.079 -0.444 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -4.470 -0.072 -1.159 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -3.586 -1.137 -1.078 0.00 0.00 +0.131 A ATOM 21 F LIG 1 -3.890 -2.244 -1.776 0.00 0.00 -0.205 F BRANCH 15 24 ATOM 22 C LIG 1 -0.767 -4.384 0.700 0.00 0.00 -0.047 A ATOM 23 C LIG 1 -1.550 -3.219 0.746 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -1.574 -2.314 -0.327 0.00 0.00 -0.015 A ATOM 25 C LIG 1 -0.826 -2.628 -1.476 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -0.053 -3.788 -1.537 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -0.021 -4.661 -0.452 0.00 0.00 +0.003 A BRANCH 22 29 ATOM 28 C LIG 1 -1.872 -6.372 1.757 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -0.759 -5.341 1.865 0.00 0.00 +0.032 C ENDBRANCH 22 29 ENDBRANCH 15 24 ENDBRANCH 1 16 BRANCH 1 30 ATOM 30 O LIG 1 -1.055 -0.684 2.454 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -2.013 -0.775 2.594 0.00 0.00 +0.211 HD ENDBRANCH 1 30 BRANCH 1 32 ATOM 32 C LIG 1 -0.793 1.615 2.148 0.00 0.00 +0.041 C BRANCH 32 33 ATOM 33 C LIG 1 -0.334 2.851 1.369 0.00 0.00 +0.022 C BRANCH 33 34 ATOM 34 C LIG 1 -0.637 4.133 2.140 0.00 0.00 +0.107 C BRANCH 34 35 ATOM 35 N LIG 1 -0.179 5.297 1.421 0.00 0.00 -0.281 N ATOM 36 H LIG 1 -0.274 5.351 0.415 0.00 0.00 +0.152 HD ATOM 37 C LIG 1 -0.030 6.504 2.035 0.00 0.00 +0.400 C ATOM 38 O LIG 1 -0.105 6.702 3.238 0.00 0.00 -0.226 OA BRANCH 37 39 ATOM 39 O LIG 1 0.196 7.451 1.093 0.00 0.00 -0.454 OA ATOM 40 C LIG 1 0.369 8.765 1.625 0.00 0.00 +0.282 C ENDBRANCH 37 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 13