REMARK Name = BDB060589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.509 -1.512 0.381 0.00 0.00 +0.216 C ATOM 2 N LIG 1 0.797 -1.968 0.496 0.00 0.00 -0.301 N ATOM 3 C LIG 1 1.011 -3.388 0.782 0.00 0.00 +0.108 C ATOM 4 C LIG 1 2.277 -3.912 0.114 0.00 0.00 +0.024 C ATOM 5 C LIG 1 3.541 -3.141 0.555 0.00 0.00 +0.006 C ATOM 6 C LIG 1 3.196 -1.719 1.038 0.00 0.00 +0.024 C ATOM 7 C LIG 1 1.992 -1.144 0.304 0.00 0.00 +0.108 C ATOM 8 O LIG 1 -1.484 -2.259 0.491 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -0.735 -0.038 0.103 0.00 0.00 +0.105 C BRANCH 9 10 ATOM 10 C LIG 1 -0.688 0.795 1.375 0.00 0.00 +0.105 C BRANCH 10 15 ATOM 11 N LIG 1 -5.832 1.810 1.093 0.00 0.00 -0.296 NA ATOM 12 C LIG 1 -4.707 1.905 0.140 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.348 2.040 0.857 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -3.133 0.979 1.845 0.00 0.00 -0.299 N ATOM 15 C LIG 1 -1.885 0.553 2.277 0.00 0.00 +0.216 C ATOM 16 O LIG 1 -1.719 -0.015 3.360 0.00 0.00 -0.276 OA ATOM 17 C LIG 1 -4.263 0.772 2.752 0.00 0.00 +0.123 C ATOM 18 C LIG 1 -5.600 0.661 1.998 0.00 0.00 +0.103 C BRANCH 11 22 ATOM 19 C LIG 1 -9.816 1.670 -0.508 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -8.845 0.606 -1.049 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -7.564 0.461 -0.220 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -7.141 1.795 0.413 0.00 0.00 +0.057 C ATOM 23 C LIG 1 -8.233 2.318 1.373 0.00 0.00 +0.021 C ATOM 24 C LIG 1 -9.646 1.862 1.000 0.00 0.00 +0.024 C BRANCH 19 25 ATOM 25 N LIG 1 -11.183 1.255 -0.803 0.00 0.00 -0.324 N ATOM 26 H LIG 1 -11.410 0.341 -0.437 0.00 0.00 +0.148 HD BRANCH 25 34 ATOM 27 C LIG 1 -14.270 0.475 -0.728 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -13.617 1.709 -0.753 0.00 0.00 +0.108 A ATOM 29 N LIG 1 -14.563 2.696 -0.700 0.00 0.00 -0.235 N ATOM 30 N LIG 1 -14.316 4.012 -0.769 0.00 0.00 -0.155 NA ATOM 31 C LIG 1 -13.059 4.296 -0.883 0.00 0.00 +0.245 A ATOM 32 N LIG 1 -12.011 3.414 -0.902 0.00 0.00 -0.217 NA ATOM 33 C LIG 1 -15.803 2.141 -0.571 0.00 0.00 +0.113 A ATOM 34 C LIG 1 -12.243 2.136 -0.828 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -15.661 0.774 -0.576 0.00 0.00 +0.026 A BRANCH 27 37 ATOM 36 C LIG 1 -14.587 -1.902 -1.560 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -13.677 -0.909 -0.826 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -13.316 -1.457 0.557 0.00 0.00 +0.012 C ENDBRANCH 27 37 ENDBRANCH 25 34 ENDBRANCH 19 25 ENDBRANCH 11 22 ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 39 ATOM 39 C LIG 1 4.575 -3.151 -0.598 0.00 0.00 +0.088 C BRANCH 39 40 ATOM 40 N LIG 1 5.824 -2.455 -0.282 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 6.676 -2.270 -1.463 0.00 0.00 +0.103 C ATOM 42 C LIG 1 7.934 -1.437 -1.133 0.00 0.00 +0.120 C ATOM 43 N LIG 1 8.703 -1.987 0.002 0.00 0.00 -0.327 N ATOM 44 C LIG 1 8.123 -3.164 0.665 0.00 0.00 +0.120 C ATOM 45 C LIG 1 6.582 -3.062 0.830 0.00 0.00 +0.103 C BRANCH 43 46 ATOM 46 C LIG 1 10.055 -1.670 0.120 0.00 0.00 +0.031 A ATOM 47 C LIG 1 10.562 -0.464 -0.404 0.00 0.00 +0.037 A ATOM 48 C LIG 1 11.907 -0.177 -0.256 0.00 0.00 +0.051 A ATOM 49 C LIG 1 12.687 0.968 -0.720 0.00 0.00 +0.255 C ATOM 50 N LIG 1 13.970 0.773 -0.283 0.00 0.00 -0.222 N ATOM 51 C LIG 1 14.101 -0.429 0.359 0.00 0.00 +0.254 C ATOM 52 O LIG 1 15.098 -0.940 0.829 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 12.235 1.878 -1.387 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 12.770 -1.029 0.397 0.00 0.00 +0.050 A ATOM 55 C LIG 1 12.336 -2.216 0.936 0.00 0.00 +0.015 A ATOM 56 C LIG 1 10.974 -2.523 0.792 0.00 0.00 +0.024 A BRANCH 50 57 ATOM 57 C LIG 1 15.111 1.599 -0.643 0.00 0.00 +0.171 C ATOM 58 C LIG 1 15.493 1.334 -2.104 0.00 0.00 +0.240 C ATOM 59 O LIG 1 15.192 0.310 -2.715 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 16.271 2.300 -2.701 0.00 0.00 -0.255 N ATOM 61 H LIG 1 16.538 2.122 -3.660 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 16.595 3.541 -2.209 0.00 0.00 +0.219 C ATOM 63 O LIG 1 17.239 4.341 -2.881 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 16.173 3.840 -0.788 0.00 0.00 +0.098 C ATOM 65 C LIG 1 14.899 3.094 -0.421 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 11