REMARK Name = BDB027138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.159 1.703 0.147 0.00 0.00 +0.186 C ATOM 2 O LIG 1 1.955 2.580 -0.212 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -4.103 0.172 0.223 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -3.729 0.938 -0.890 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.397 1.375 -0.971 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.426 1.072 -0.008 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -0.194 1.682 -0.438 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -0.484 2.345 -1.621 0.00 0.00 +0.095 A ATOM 9 C LIG 1 -1.836 0.298 1.101 0.00 0.00 +0.011 A ATOM 10 N LIG 1 -1.792 2.137 -1.940 0.00 0.00 -0.360 N ATOM 11 H LIG 1 -2.255 2.502 -2.762 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 -3.161 -0.151 1.200 0.00 0.00 +0.014 A BRANCH 3 15 ATOM 13 N LIG 1 -6.497 0.400 -0.200 0.00 0.00 -0.309 N ATOM 14 H LIG 1 -6.290 1.345 -0.497 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 -5.492 -0.340 0.391 0.00 0.00 +0.244 C ATOM 16 O LIG 1 -5.707 -1.352 1.048 0.00 0.00 -0.270 OA BRANCH 13 17 ATOM 17 C LIG 1 -7.899 0.070 0.024 0.00 0.00 +0.135 C BRANCH 17 19 ATOM 18 C LIG 1 -9.819 -1.462 -0.556 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -8.338 -1.178 -0.756 0.00 0.00 +0.128 C BRANCH 19 20 ATOM 20 O LIG 1 -8.111 -0.962 -2.153 0.00 0.00 -0.391 OA ATOM 21 H LIG 1 -7.150 -0.823 -2.234 0.00 0.00 +0.210 HD ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 3 15 ENDBRANCH 1 7 BRANCH 1 22 ATOM 22 C LIG 1 1.575 0.669 1.227 0.00 0.00 +0.156 C BRANCH 22 23 ATOM 23 C LIG 1 1.430 -0.796 0.835 0.00 0.00 -0.023 A ATOM 24 C LIG 1 1.524 -1.236 -0.496 0.00 0.00 +0.005 A ATOM 25 C LIG 1 1.391 -2.591 -0.809 0.00 0.00 +0.000 A ATOM 26 C LIG 1 1.179 -3.526 0.202 0.00 0.00 +0.000 A ATOM 27 C LIG 1 1.110 -3.111 1.529 0.00 0.00 +0.000 A ATOM 28 C LIG 1 1.242 -1.757 1.844 0.00 0.00 +0.005 A ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 N LIG 1 2.926 0.987 1.788 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 2.967 2.007 1.869 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 4.040 0.565 0.925 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 5.364 1.139 1.450 0.00 0.00 +0.050 C BRANCH 32 33 ATOM 33 C LIG 1 6.532 0.731 0.582 0.00 0.00 -0.046 A ATOM 34 C LIG 1 6.909 1.518 -0.514 0.00 0.00 +0.005 A ATOM 35 C LIG 1 7.976 1.131 -1.329 0.00 0.00 +0.019 A ATOM 36 C LIG 1 8.672 -0.051 -1.058 0.00 0.00 +0.052 A ATOM 37 C LIG 1 8.296 -0.844 0.030 0.00 0.00 +0.019 A ATOM 38 C LIG 1 7.229 -0.456 0.844 0.00 0.00 +0.005 A BRANCH 36 39 ATOM 39 C LIG 1 9.766 -0.450 -1.895 0.00 0.00 +0.099 C ATOM 40 N LIG 1 10.651 -0.772 -2.574 0.00 0.00 -0.191 NA ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 12