REMARK Name = BDB028931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.133 3.033 -2.740 0.00 0.00 +0.153 C ATOM 2 N LIG 1 4.537 1.762 -2.390 0.00 0.00 -0.302 N ATOM 3 C LIG 1 5.035 1.098 -1.262 0.00 0.00 +0.263 A ATOM 4 O LIG 1 5.938 1.537 -0.554 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 4.364 -0.159 -1.003 0.00 0.00 +0.091 A ATOM 6 C LIG 1 4.495 -1.162 -0.005 0.00 0.00 +0.014 A ATOM 7 C LIG 1 3.536 -2.124 -0.283 0.00 0.00 +0.097 A ATOM 8 N LIG 1 2.841 -1.728 -1.402 0.00 0.00 -0.322 N ATOM 9 C LIG 1 3.344 -0.536 -1.847 0.00 0.00 +0.149 A ATOM 10 N LIG 1 2.866 0.132 -2.920 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.488 1.251 -3.142 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 5.412 -1.264 1.114 0.00 0.00 -0.013 A ATOM 13 C LIG 1 6.790 -1.142 0.907 0.00 0.00 +0.025 A ATOM 14 C LIG 1 7.680 -1.216 1.988 0.00 0.00 +0.080 A ATOM 15 C LIG 1 7.194 -1.448 3.282 0.00 0.00 +0.147 A ATOM 16 C LIG 1 5.815 -1.565 3.486 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 5.159 -1.837 5.061 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 4.928 -1.473 2.410 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 9.123 -1.048 1.693 0.00 0.00 +0.245 C ATOM 20 O LIG 1 9.620 -1.415 0.637 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 9.878 -0.439 2.661 0.00 0.00 -0.325 N ATOM 22 H LIG 1 10.808 -0.176 2.351 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 9.428 0.224 3.286 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 8.032 -1.586 4.361 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 8.948 -1.700 4.042 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 1.718 -2.438 -1.994 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 0.362 -1.772 -1.794 0.00 0.00 +0.237 C ATOM 28 N LIG 1 0.254 -0.948 -0.689 0.00 0.00 -0.283 N ATOM 29 H LIG 1 1.076 -0.833 -0.103 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -0.568 -2.059 -2.549 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -0.865 -0.191 -0.259 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -0.748 0.544 0.922 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 0.701 0.547 1.859 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -1.834 1.289 1.337 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -3.008 1.345 0.668 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -3.143 0.635 -0.474 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -2.073 -0.127 -0.959 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -4.349 0.703 -1.178 0.00 0.00 -0.315 N ATOM 39 C LIG 1 -5.352 1.658 -0.678 0.00 0.00 +0.113 C ATOM 40 C LIG 1 -6.425 0.998 0.250 0.00 0.00 -0.009 C ATOM 41 C LIG 1 -7.794 0.960 -0.482 0.00 0.00 +0.036 C ATOM 42 C LIG 1 -8.954 0.623 0.450 0.00 0.00 +0.160 C ATOM 43 O LIG 1 -9.001 1.530 1.548 0.00 0.00 -0.380 OA ATOM 44 C LIG 1 -7.817 1.483 2.341 0.00 0.00 +0.160 C ATOM 45 C LIG 1 -6.600 1.880 1.512 0.00 0.00 +0.036 C ATOM 46 C LIG 1 -5.990 -0.434 0.669 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -5.569 -1.325 -0.505 0.00 0.00 +0.019 C ATOM 48 C LIG 1 -4.926 -0.553 -1.657 0.00 0.00 +0.106 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7