REMARK Name = BDB058228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.033 0.111 -2.087 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.979 -0.501 -2.833 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -2.219 -0.792 -2.250 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -2.466 -0.466 -0.916 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -1.454 0.157 -0.173 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -0.214 0.451 -0.753 0.00 0.00 +0.015 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 2.437 0.515 -1.936 0.00 0.00 -0.311 N ATOM 8 H LIG 1 2.376 0.098 -1.017 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 1.330 0.411 -2.758 0.00 0.00 +0.244 C ATOM 10 O LIG 1 1.381 0.526 -3.977 0.00 0.00 -0.270 OA BRANCH 7 11 ATOM 11 C LIG 1 3.760 0.663 -2.508 0.00 0.00 +0.104 C BRANCH 11 12 ATOM 12 C LIG 1 4.736 1.251 -1.494 0.00 0.00 +0.019 C BRANCH 12 13 ATOM 13 C LIG 1 6.133 1.410 -2.094 0.00 0.00 +0.002 C BRANCH 13 14 ATOM 14 C LIG 1 7.103 2.034 -1.086 0.00 0.00 +0.005 C BRANCH 14 15 ATOM 15 C LIG 1 8.494 2.302 -1.672 0.00 0.00 +0.035 C BRANCH 15 21 ATOM 16 N LIG 1 10.943 -0.442 0.961 0.00 0.00 -0.282 N ATOM 17 C LIG 1 11.324 -1.293 -0.063 0.00 0.00 +0.248 C ATOM 18 O LIG 1 12.071 -2.249 0.003 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 10.684 -0.798 -1.286 0.00 0.00 +0.042 A ATOM 20 C LIG 1 9.977 0.365 -0.975 0.00 0.00 -0.015 A ATOM 21 C LIG 1 9.284 1.053 -1.965 0.00 0.00 -0.042 A ATOM 22 C LIG 1 9.335 0.528 -3.270 0.00 0.00 +0.004 A ATOM 23 C LIG 1 10.056 -0.645 -3.565 0.00 0.00 +0.001 A ATOM 24 C LIG 1 10.745 -1.324 -2.562 0.00 0.00 +0.013 A ATOM 25 C LIG 1 10.130 0.669 0.483 0.00 0.00 +0.145 C BRANCH 16 32 ATOM 26 O LIG 1 13.049 0.969 5.851 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 12.624 0.496 4.802 0.00 0.00 +0.219 C ATOM 28 N LIG 1 11.281 0.290 4.613 0.00 0.00 -0.255 N ATOM 29 H LIG 1 10.685 0.611 5.364 0.00 0.00 +0.158 HD ATOM 30 C LIG 1 10.640 -0.013 3.433 0.00 0.00 +0.240 C ATOM 31 O LIG 1 9.416 0.084 3.359 0.00 0.00 -0.273 OA ATOM 32 C LIG 1 11.543 -0.502 2.290 0.00 0.00 +0.163 C ATOM 33 C LIG 1 12.866 0.267 2.324 0.00 0.00 +0.041 C ATOM 34 C LIG 1 13.536 0.076 3.675 0.00 0.00 +0.098 C ENDBRANCH 16 32 ENDBRANCH 15 21 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 4 35 ATOM 35 N LIG 1 -3.685 -0.718 -0.253 0.00 0.00 -0.284 N ATOM 36 H LIG 1 -3.719 -0.445 0.722 0.00 0.00 +0.155 HD ATOM 37 C LIG 1 -4.840 -1.266 -0.790 0.00 0.00 +0.235 C ATOM 38 O LIG 1 -5.010 -1.619 -1.956 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C LIG 1 -5.991 -1.343 0.238 0.00 0.00 +0.150 C ATOM 40 C LIG 1 -6.653 0.044 0.395 0.00 0.00 +0.069 C ATOM 41 C LIG 1 -8.174 -0.226 0.209 0.00 0.00 +0.101 C ATOM 42 C LIG 1 -8.637 0.404 -1.115 0.00 0.00 -0.009 A ATOM 43 C LIG 1 -9.659 1.319 -0.865 0.00 0.00 +0.039 A ATOM 44 C LIG 1 -10.273 2.054 -1.857 0.00 0.00 +0.043 A ATOM 45 C LIG 1 -9.827 1.855 -3.161 0.00 0.00 +0.043 A ATOM 46 C LIG 1 -8.793 0.948 -3.443 0.00 0.00 +0.020 A ATOM 47 CL LIG 1 -10.551 2.740 -4.449 0.00 0.00 -0.083 Cl ATOM 48 N LIG 1 -9.928 1.372 0.488 0.00 0.00 -0.284 N ATOM 49 H LIG 1 -10.608 1.974 0.931 0.00 0.00 +0.155 HD ATOM 50 C LIG 1 -8.187 0.216 -2.416 0.00 0.00 +0.008 A ATOM 51 C LIG 1 -9.107 0.523 1.212 0.00 0.00 +0.230 C ATOM 52 O LIG 1 -9.142 0.425 2.428 0.00 0.00 -0.274 OA ATOM 53 C LIG 1 -8.331 -1.786 0.284 0.00 0.00 +0.038 C ATOM 54 C LIG 1 -9.502 -2.339 -0.577 0.00 0.00 +0.023 C ATOM 55 C LIG 1 -9.891 -3.766 -0.198 0.00 0.00 +0.002 C ATOM 56 C LIG 1 -10.416 -3.839 1.235 0.00 0.00 +0.000 C ATOM 57 C LIG 1 -9.844 -2.747 2.137 0.00 0.00 +0.002 C ATOM 58 C LIG 1 -8.419 -2.380 1.728 0.00 0.00 +0.023 C ATOM 59 N LIG 1 -7.034 -2.280 -0.249 0.00 0.00 -0.298 NA ATOM 60 H LIG 1 -7.027 -2.255 -1.274 0.00 0.00 +0.123 HD BRANCH 40 61 ATOM 61 C LIG 1 -6.222 0.857 1.607 0.00 0.00 -0.004 A ATOM 62 C LIG 1 -6.181 2.259 1.493 0.00 0.00 +0.145 A ATOM 63 F LIG 1 -6.518 2.823 0.322 0.00 0.00 -0.204 F ATOM 64 C LIG 1 -5.801 3.069 2.563 0.00 0.00 +0.076 A ATOM 65 CL LIG 1 -5.750 4.781 2.394 0.00 0.00 -0.081 Cl ATOM 66 C LIG 1 -5.457 2.491 3.781 0.00 0.00 +0.023 A ATOM 67 C LIG 1 -5.505 1.105 3.923 0.00 0.00 +0.002 A ATOM 68 C LIG 1 -5.887 0.295 2.848 0.00 0.00 +0.007 A ENDBRANCH 40 61 ENDBRANCH 37 39 ENDBRANCH 4 35 TORSDOF 11