REMARK Name = BDB045162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.073 -2.049 -0.009 0.00 0.00 -0.047 A ATOM 2 C LIG 1 -0.729 -1.086 -0.963 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.268 -0.146 -0.688 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.940 -0.151 0.536 0.00 0.00 +0.121 A ATOM 5 C LIG 1 0.604 -1.111 1.488 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.395 -2.054 1.216 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.155 -3.060 -0.294 0.00 0.00 +0.035 C BRANCH 7 8 ATOM 8 C LIG 1 -3.406 -2.895 0.582 0.00 0.00 +0.010 C BRANCH 8 13 ATOM 9 C LIG 1 -6.438 0.028 -1.996 0.00 0.00 +0.403 C ATOM 10 N LIG 1 -5.832 -0.552 -0.912 0.00 0.00 -0.266 N ATOM 11 C LIG 1 -6.245 -0.400 0.468 0.00 0.00 +0.126 C ATOM 12 C LIG 1 -5.422 -1.430 1.242 0.00 0.00 +0.119 C ATOM 13 C LIG 1 -4.138 -1.555 0.392 0.00 0.00 +0.022 C ATOM 14 C LIG 1 -4.652 -1.371 -1.039 0.00 0.00 +0.115 C ATOM 15 O LIG 1 -6.053 -0.123 -3.149 0.00 0.00 -0.226 OA BRANCH 12 16 ATOM 16 C LIG 1 -5.225 -0.937 2.652 0.00 0.00 +0.310 C ATOM 17 O LIG 1 -6.005 -0.242 3.283 0.00 0.00 -0.251 OA BRANCH 16 18 ATOM 18 O LIG 1 -4.105 -1.388 3.242 0.00 0.00 -0.480 OA ATOM 19 H LIG 1 -4.137 -1.003 4.143 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 12 16 BRANCH 9 20 ATOM 20 O LIG 1 -7.506 0.785 -1.632 0.00 0.00 -0.451 OA BRANCH 20 22 ATOM 21 C LIG 1 -7.556 2.773 -3.013 0.00 0.00 +0.048 C ATOM 22 C LIG 1 -8.206 1.438 -2.700 0.00 0.00 +0.230 C ENDBRANCH 20 22 ENDBRANCH 9 20 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 23 ATOM 23 O LIG 1 1.894 0.818 0.657 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 2.637 0.918 1.876 0.00 0.00 +0.235 C BRANCH 24 25 ATOM 25 C LIG 1 3.825 -0.044 1.901 0.00 0.00 +0.100 C BRANCH 25 26 ATOM 26 C LIG 1 4.917 0.376 0.982 0.00 0.00 +0.086 A ATOM 27 C LIG 1 5.062 0.158 -0.371 0.00 0.00 +0.126 A ATOM 28 C LIG 1 4.265 -0.517 -1.409 0.00 0.00 +0.088 C ATOM 29 O LIG 1 6.232 0.743 -0.766 0.00 0.00 -0.440 OA ATOM 30 C LIG 1 6.745 1.291 0.381 0.00 0.00 +0.228 A ATOM 31 N LIG 1 5.995 1.095 1.450 0.00 0.00 -0.214 NA BRANCH 30 32 ATOM 32 C LIG 1 8.018 1.996 0.264 0.00 0.00 +0.037 A ATOM 33 C LIG 1 8.598 2.574 1.404 0.00 0.00 +0.013 A ATOM 34 C LIG 1 9.816 3.255 1.323 0.00 0.00 +0.001 A ATOM 35 C LIG 1 10.470 3.368 0.099 0.00 0.00 +0.000 A ATOM 36 C LIG 1 9.909 2.801 -1.044 0.00 0.00 +0.001 A ATOM 37 C LIG 1 8.691 2.120 -0.962 0.00 0.00 +0.013 A ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 12