REMARK Name = BDB044120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.268 -1.891 1.811 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.551 -0.314 1.362 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.157 -1.580 1.738 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.792 -2.366 1.621 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.741 0.610 1.238 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.040 -0.175 1.004 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -4.511 1.724 1.595 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -3.371 1.242 1.037 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -2.682 1.922 0.747 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -5.360 1.047 2.157 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -4.538 3.068 1.438 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -5.335 5.295 1.537 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -5.686 3.839 1.877 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -5.889 3.731 3.393 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -6.949 3.442 1.101 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -3.257 -0.783 -0.396 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -4.671 -0.661 -0.915 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -4.970 0.244 -1.943 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.278 0.385 -2.407 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.301 -0.381 -1.852 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.015 -1.287 -0.831 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.707 -1.427 -0.363 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.844 -1.805 0.382 0.00 0.00 +0.234 C ATOM 24 N LIG 1 2.074 -1.168 0.313 0.00 0.00 -0.308 N ATOM 25 H LIG 1 2.358 -0.628 1.124 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 0.247 -2.228 -0.607 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 2.656 -0.710 -0.957 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 3.104 -1.872 -1.875 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 4.201 -2.827 -1.340 0.00 0.00 -0.009 C ATOM 30 C LIG 1 5.360 -2.114 -0.636 0.00 0.00 +0.003 C ATOM 31 C LIG 1 6.516 -3.067 -0.316 0.00 0.00 +0.000 C ATOM 32 C LIG 1 6.074 -4.515 -0.091 0.00 0.00 +0.000 C ATOM 33 C LIG 1 4.663 -4.591 0.474 0.00 0.00 +0.000 C ATOM 34 C LIG 1 3.636 -3.970 -0.475 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 1.698 0.297 -1.669 0.00 0.00 +0.144 C BRANCH 35 36 ATOM 36 O LIG 1 1.316 1.338 -0.747 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.735 0.935 -0.067 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.234 0.958 -2.954 0.00 0.00 +0.102 C BRANCH 38 39 ATOM 39 S LIG 1 3.958 1.590 -2.950 0.00 0.00 -0.155 S BRANCH 39 40 ATOM 40 C LIG 1 3.886 2.873 -1.636 0.00 0.00 +0.047 C ATOM 41 C LIG 1 2.963 4.040 -1.995 0.00 0.00 +0.014 C ATOM 42 C LIG 1 2.870 5.050 -0.845 0.00 0.00 +0.001 C ATOM 43 C LIG 1 4.119 5.099 0.037 0.00 0.00 +0.000 C ATOM 44 C LIG 1 5.375 4.778 -0.760 0.00 0.00 +0.001 C ATOM 45 C LIG 1 5.322 3.377 -1.378 0.00 0.00 +0.014 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 46 ATOM 46 C LIG 1 0.593 -3.240 2.455 0.00 0.00 +0.088 C BRANCH 46 47 ATOM 47 C LIG 1 -0.224 -4.383 1.951 0.00 0.00 +0.061 A ATOM 48 N LIG 1 -1.260 -4.878 2.718 0.00 0.00 -0.241 NA ATOM 49 C LIG 1 -1.765 -5.875 2.029 0.00 0.00 +0.196 A ATOM 50 N LIG 1 -1.113 -6.040 0.837 0.00 0.00 -0.351 N ATOM 51 H LIG 1 -1.332 -6.726 0.127 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -0.129 -5.090 0.770 0.00 0.00 +0.107 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18