REMARK Name = BDB044494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.844 2.474 -0.865 0.00 0.00 -0.310 N ATOM 2 H LIG 1 -1.135 1.507 -0.844 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.842 3.379 -1.191 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.732 4.583 -0.961 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.331 2.849 -0.081 0.00 0.00 +0.087 C BRANCH 5 6 ATOM 6 C LIG 1 1.562 2.015 -0.526 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 N LIG 1 2.816 2.474 0.085 0.00 0.00 -0.304 NA ATOM 8 H LIG 1 2.922 3.470 -0.092 0.00 0.00 +0.123 HD BRANCH 7 9 ATOM 9 C LIG 1 3.998 1.748 -0.435 0.00 0.00 +0.143 C BRANCH 9 12 ATOM 10 N LIG 1 4.775 -0.552 -0.815 0.00 0.00 -0.302 N ATOM 11 H LIG 1 5.435 -0.110 -1.451 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 4.000 0.255 -0.004 0.00 0.00 +0.231 C ATOM 13 O LIG 1 3.384 -0.190 0.962 0.00 0.00 -0.274 OA BRANCH 10 14 ATOM 14 C LIG 1 5.117 -1.920 -0.428 0.00 0.00 +0.162 C BRANCH 14 15 ATOM 15 C LIG 1 6.639 -2.103 -0.653 0.00 0.00 +0.234 C ATOM 16 N LIG 1 7.162 -3.269 -0.134 0.00 0.00 -0.308 N ATOM 17 H LIG 1 6.654 -3.691 0.636 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 7.315 -1.266 -1.252 0.00 0.00 -0.274 OA BRANCH 16 19 ATOM 19 C LIG 1 8.598 -3.449 -0.029 0.00 0.00 +0.159 C BRANCH 19 20 ATOM 20 C LIG 1 9.080 -3.131 1.372 0.00 0.00 +0.058 A ATOM 21 N LIG 1 8.244 -3.452 2.399 0.00 0.00 -0.258 NA ATOM 22 C LIG 1 8.674 -3.187 3.652 0.00 0.00 +0.111 A ATOM 23 C LIG 1 9.909 -2.632 3.941 0.00 0.00 +0.020 A ATOM 24 C LIG 1 10.754 -2.323 2.882 0.00 0.00 +0.003 A ATOM 25 C LIG 1 10.339 -2.574 1.576 0.00 0.00 +0.025 A ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 14 15 BRANCH 14 26 ATOM 26 C LIG 1 4.258 -2.993 -1.146 0.00 0.00 +0.015 C ATOM 27 C LIG 1 2.885 -3.115 -0.463 0.00 0.00 +0.010 C BRANCH 26 29 ATOM 28 C LIG 1 5.294 -2.830 -3.507 0.00 0.00 +0.004 C ATOM 29 C LIG 1 4.035 -2.766 -2.657 0.00 0.00 +0.002 C ENDBRANCH 26 29 ENDBRANCH 14 26 ENDBRANCH 10 14 ENDBRANCH 9 12 BRANCH 9 30 ATOM 30 C LIG 1 5.338 2.409 -0.009 0.00 0.00 +0.009 C ATOM 31 C LIG 1 5.502 2.515 1.512 0.00 0.00 +0.009 C ATOM 32 C LIG 1 5.526 3.789 -0.648 0.00 0.00 +0.009 C ENDBRANCH 9 30 ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 33 ATOM 33 C LIG 1 0.050 2.862 1.438 0.00 0.00 +0.026 C BRANCH 33 34 ATOM 34 C LIG 1 -0.784 1.710 2.035 0.00 0.00 -0.015 C ATOM 35 C LIG 1 -1.000 1.962 3.534 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -0.170 0.327 1.838 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 5 33 ENDBRANCH 1 5 BRANCH 3 37 ATOM 37 C LIG 1 -2.967 2.773 -2.069 0.00 0.00 +0.167 C BRANCH 37 38 ATOM 38 N LIG 1 -3.168 1.310 -1.843 0.00 0.00 -0.291 N ATOM 39 C LIG 1 -3.856 0.907 -0.700 0.00 0.00 +0.237 C ATOM 40 O LIG 1 -4.029 1.709 0.226 0.00 0.00 -0.274 OA ATOM 41 C LIG 1 -2.687 0.433 -2.902 0.00 0.00 +0.133 C BRANCH 39 42 ATOM 42 C LIG 1 -4.359 -0.558 -0.589 0.00 0.00 +0.166 C BRANCH 42 43 ATOM 43 N LIG 1 -4.797 -0.834 0.783 0.00 0.00 -0.269 N ATOM 44 H LIG 1 -4.100 -1.025 1.487 0.00 0.00 +0.153 HD ATOM 45 C LIG 1 -5.978 -0.395 1.306 0.00 0.00 +0.401 C ATOM 46 O LIG 1 -6.879 0.143 0.685 0.00 0.00 -0.226 OA BRANCH 45 47 ATOM 47 O LIG 1 -5.984 -0.678 2.631 0.00 0.00 -0.445 OA BRANCH 47 48 ATOM 48 C LIG 1 -7.141 -0.369 3.448 0.00 0.00 +0.107 C ATOM 49 C LIG 1 -7.363 1.145 3.545 0.00 0.00 +0.055 C ATOM 50 C LIG 1 -8.393 -1.101 2.948 0.00 0.00 +0.055 C ATOM 51 C LIG 1 -6.790 -0.906 4.843 0.00 0.00 +0.055 C ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 42 43 BRANCH 42 52 ATOM 52 C LIG 1 -5.407 -0.897 -1.672 0.00 0.00 +0.067 C BRANCH 52 53 ATOM 53 C LIG 1 -5.853 -2.344 -1.658 0.00 0.00 -0.045 A ATOM 54 C LIG 1 -7.163 -2.675 -1.278 0.00 0.00 +0.004 A ATOM 55 C LIG 1 -7.585 -4.005 -1.275 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -6.703 -5.019 -1.647 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -5.398 -4.704 -2.024 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -4.974 -3.373 -2.032 0.00 0.00 +0.004 A ENDBRANCH 52 53 ENDBRANCH 42 52 ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 59 ATOM 59 C LIG 1 -4.268 3.590 -1.983 0.00 0.00 +0.089 C BRANCH 59 60 ATOM 60 C LIG 1 -4.296 4.707 -2.971 0.00 0.00 +0.061 A ATOM 61 N LIG 1 -4.446 4.455 -4.318 0.00 0.00 -0.241 NA ATOM 62 C LIG 1 -4.440 5.631 -4.899 0.00 0.00 +0.196 A ATOM 63 N LIG 1 -4.293 6.636 -3.986 0.00 0.00 -0.351 N ATOM 64 H LIG 1 -4.280 7.630 -4.181 0.00 0.00 +0.166 HD ATOM 65 C LIG 1 -4.192 6.062 -2.751 0.00 0.00 +0.107 A ENDBRANCH 59 60 ENDBRANCH 37 59 ENDBRANCH 3 37 TORSDOF 24