REMARK Name = BDB028888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.022 -4.431 -0.330 0.00 0.00 +0.153 C ATOM 2 N LIG 1 4.228 -3.284 -0.706 0.00 0.00 -0.302 N ATOM 3 C LIG 1 4.533 -2.056 -0.105 0.00 0.00 +0.263 A ATOM 4 O LIG 1 5.431 -1.912 0.720 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 3.680 -0.972 -0.558 0.00 0.00 +0.091 A ATOM 6 C LIG 1 3.567 0.412 -0.237 0.00 0.00 +0.014 A ATOM 7 C LIG 1 2.562 0.919 -1.053 0.00 0.00 +0.097 A ATOM 8 N LIG 1 2.076 -0.103 -1.833 0.00 0.00 -0.322 N ATOM 9 C LIG 1 2.728 -1.261 -1.512 0.00 0.00 +0.149 A ATOM 10 N LIG 1 2.429 -2.463 -2.054 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.200 -3.419 -1.630 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 4.275 1.228 0.739 0.00 0.00 -0.013 A ATOM 13 C LIG 1 4.676 2.535 0.428 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.350 3.324 1.370 0.00 0.00 +0.080 A ATOM 15 C LIG 1 5.667 2.788 2.627 0.00 0.00 +0.147 A ATOM 16 C LIG 1 5.247 1.493 2.948 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 5.581 0.796 4.495 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 4.550 0.723 2.014 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 5.675 4.721 0.981 0.00 0.00 +0.245 C ATOM 20 O LIG 1 5.750 5.077 -0.187 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 5.845 5.623 1.999 0.00 0.00 -0.325 N ATOM 22 H LIG 1 5.388 5.461 2.891 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 5.872 6.590 1.701 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 6.396 3.493 3.555 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 6.953 4.141 3.083 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 1.036 0.014 -2.846 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -0.374 -0.172 -2.312 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -0.515 -1.141 -1.341 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.309 -1.703 -1.123 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -1.295 0.492 -2.786 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -1.664 -1.457 -0.571 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -1.542 -2.413 0.437 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 -0.052 -3.232 0.758 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -2.654 -2.692 1.210 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -3.860 -2.106 1.038 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -3.999 -1.190 0.052 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -2.907 -0.842 -0.750 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -5.234 -0.574 -0.108 0.00 0.00 -0.312 N ATOM 39 C LIG 1 -5.718 -0.295 -1.464 0.00 0.00 +0.138 C ATOM 40 C LIG 1 -7.194 0.085 -1.266 0.00 0.00 +0.140 C ATOM 41 C LIG 1 -7.591 -0.441 0.115 0.00 0.00 +0.039 C ATOM 42 C LIG 1 -8.023 0.804 0.870 0.00 0.00 +0.035 C ATOM 43 C LIG 1 -7.319 1.915 0.136 0.00 0.00 +0.160 C ATOM 44 O LIG 1 -7.352 1.514 -1.238 0.00 0.00 -0.375 OA ATOM 45 C LIG 1 -6.339 -1.116 0.678 0.00 0.00 +0.112 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7