REMARK Name = BDB029124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.100 0.558 3.788 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -4.295 -0.069 2.762 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -4.765 -0.020 1.444 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -5.830 0.505 1.125 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -3.878 -0.672 0.499 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.886 -0.855 -0.915 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -2.738 -1.570 -1.222 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -2.049 -1.808 -0.059 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.732 -1.259 0.991 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -2.301 -1.302 2.274 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.109 -0.706 3.100 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.840 -0.428 -1.928 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -6.214 -0.528 -1.686 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.146 -0.065 -2.626 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.701 0.431 -3.860 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.329 0.515 -4.113 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -4.723 1.137 -5.607 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.404 0.099 -3.150 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -8.597 -0.094 -2.318 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -9.426 -0.055 -3.222 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.975 -0.100 -1.004 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.336 0.180 -0.267 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -9.961 0.034 -0.823 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.579 0.850 -4.830 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.491 0.609 -4.553 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -0.805 -2.549 0.049 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 0.402 -1.633 0.067 0.00 0.00 +0.237 C ATOM 28 N LIG 1 0.534 -0.907 1.240 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.212 -1.016 1.931 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 1.176 -1.608 -0.887 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 1.556 0.016 1.586 0.00 0.00 +0.057 A ATOM 32 C LIG 1 1.521 0.624 2.842 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 0.288 0.293 4.000 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 2.523 1.520 3.161 0.00 0.00 +0.134 A ATOM 35 N LIG 1 3.541 1.843 2.332 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 3.598 1.256 1.117 0.00 0.00 +0.123 A ATOM 37 C LIG 1 2.605 0.354 0.724 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 4.623 1.617 0.275 0.00 0.00 -0.309 N ATOM 39 C LIG 1 5.111 0.781 -0.841 0.00 0.00 +0.090 C ATOM 40 C LIG 1 5.975 -0.387 -0.296 0.00 0.00 +0.107 C ATOM 41 N LIG 1 7.192 0.294 0.247 0.00 0.00 -0.288 NA ATOM 42 C LIG 1 6.954 1.734 -0.084 0.00 0.00 +0.076 C ATOM 43 C LIG 1 6.212 1.676 -1.415 0.00 0.00 +0.044 C ATOM 44 C LIG 1 5.819 2.270 0.853 0.00 0.00 +0.125 C BRANCH 41 45 ATOM 45 C LIG 1 8.455 -0.232 -0.319 0.00 0.00 +0.198 C BRANCH 45 46 ATOM 46 C LIG 1 8.846 -1.677 0.054 0.00 0.00 +0.402 C ATOM 47 F LIG 1 8.952 -1.849 1.389 0.00 0.00 -0.169 F ATOM 48 F LIG 1 7.954 -2.578 -0.416 0.00 0.00 -0.169 F ATOM 49 F LIG 1 10.048 -1.987 -0.491 0.00 0.00 -0.169 F ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 9