REMARK Name = BDB022848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.571 -4.021 0.671 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -2.440 -3.127 -0.569 0.00 0.00 +0.078 C ATOM 3 N LIG 1 -2.833 -1.737 -0.284 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -4.196 -1.426 -0.370 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -5.021 -2.292 -0.669 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 -1.905 -0.953 0.544 0.00 0.00 +0.163 C ATOM 7 C LIG 1 -0.441 -1.289 0.367 0.00 0.00 +0.067 A ATOM 8 C LIG 1 -0.045 -2.352 -0.419 0.00 0.00 -0.005 A ATOM 9 C LIG 1 1.313 -2.550 -0.503 0.00 0.00 +0.120 A ATOM 10 N LIG 1 2.217 -1.796 0.147 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 1.745 -0.804 0.912 0.00 0.00 +0.216 A ATOM 12 N LIG 1 0.443 -0.515 1.037 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 -1.029 -3.182 -1.180 0.00 0.00 +0.060 C ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -4.623 0.024 -0.069 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -6.163 0.116 0.081 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -6.900 0.136 -1.286 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -6.016 0.262 -2.457 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -6.798 0.451 -3.677 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -5.036 1.321 -2.277 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -4.072 0.994 -1.135 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -6.539 1.240 1.050 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.582 0.951 2.427 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.893 1.940 3.362 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.163 3.237 2.939 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.121 3.543 1.581 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.809 2.554 0.645 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 4 14 BRANCH 11 27 ATOM 27 N LIG 1 2.603 0.017 1.629 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.054 0.839 1.856 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 3.909 0.263 1.032 0.00 0.00 +0.073 C ATOM 30 C LIG 1 4.375 1.683 1.410 0.00 0.00 +0.025 C ATOM 31 C LIG 1 5.894 1.861 1.375 0.00 0.00 +0.033 C ATOM 32 C LIG 1 6.575 0.871 0.432 0.00 0.00 +0.118 C ATOM 33 C LIG 1 6.300 -0.574 0.877 0.00 0.00 +0.033 C ATOM 34 C LIG 1 4.929 -0.767 1.530 0.00 0.00 +0.025 C BRANCH 32 35 ATOM 35 O LIG 1 7.974 1.157 0.437 0.00 0.00 -0.376 OA BRANCH 35 36 ATOM 36 C LIG 1 8.689 0.511 -0.613 0.00 0.00 +0.163 C BRANCH 36 37 ATOM 37 C LIG 1 10.101 1.001 -0.578 0.00 0.00 +0.015 C ATOM 38 C LIG 1 10.948 0.998 -1.825 0.00 0.00 +0.006 C ATOM 39 C LIG 1 10.476 2.302 -1.241 0.00 0.00 +0.006 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 11 27 TORSDOF 7