REMARK Name = BDB044323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.537 -1.000 -0.405 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.640 -0.123 -0.378 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.566 0.788 -0.814 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.914 -0.632 -0.176 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.120 -1.827 0.036 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.036 0.424 -0.251 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -4.337 -0.238 -0.230 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.469 -0.861 0.568 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.445 0.347 -0.791 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.373 1.363 -1.483 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.763 -0.414 -0.562 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -7.853 0.493 -0.903 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -7.790 0.992 -1.783 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -8.573 1.147 0.044 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -8.566 0.897 1.237 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -9.297 2.113 -0.566 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -10.232 2.925 0.189 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -9.522 3.760 1.260 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -11.352 2.062 0.785 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -10.845 3.877 -0.850 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.772 -1.671 -1.446 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -7.971 -2.558 -1.200 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -7.975 -3.466 -0.131 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -9.092 -4.269 0.109 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -10.214 -4.171 -0.714 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -10.222 -3.269 -1.778 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.105 -2.466 -2.021 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -2.904 1.469 0.868 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 -2.903 0.878 2.239 0.00 0.00 +0.061 A ATOM 30 N LIG 1 -3.857 -0.039 2.615 0.00 0.00 -0.241 NA ATOM 31 C LIG 1 -3.581 -0.347 3.860 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -2.474 0.317 4.305 0.00 0.00 -0.351 N ATOM 33 H LIG 1 -2.068 0.237 5.229 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 -2.034 1.112 3.282 0.00 0.00 +0.107 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 1.777 -0.229 0.161 0.00 0.00 +0.135 C BRANCH 35 36 ATOM 36 O LIG 1 2.757 -1.099 0.727 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 2.524 -2.023 0.506 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.440 0.720 -0.849 0.00 0.00 +0.046 C BRANCH 38 39 ATOM 39 C LIG 1 3.561 1.680 -0.371 0.00 0.00 +0.080 C BRANCH 39 42 ATOM 40 N LIG 1 5.151 -0.138 0.091 0.00 0.00 -0.304 N ATOM 41 H LIG 1 4.356 -0.521 0.606 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.978 1.099 -0.466 0.00 0.00 +0.217 C ATOM 43 O LIG 1 5.884 1.746 -0.983 0.00 0.00 -0.275 OA BRANCH 40 44 ATOM 44 C LIG 1 6.422 -0.852 0.200 0.00 0.00 +0.162 C BRANCH 44 45 ATOM 45 C LIG 1 7.430 -0.138 1.153 0.00 0.00 +0.234 C ATOM 46 N LIG 1 8.623 -0.803 1.357 0.00 0.00 -0.308 N ATOM 47 H LIG 1 8.943 -1.478 0.679 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 7.147 0.878 1.789 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 9.670 -0.228 2.184 0.00 0.00 +0.159 C BRANCH 49 50 ATOM 50 C LIG 1 10.655 0.567 1.356 0.00 0.00 +0.058 A ATOM 51 N LIG 1 11.734 -0.100 0.867 0.00 0.00 -0.258 NA ATOM 52 C LIG 1 12.588 0.598 0.082 0.00 0.00 +0.111 A ATOM 53 C LIG 1 12.412 1.930 -0.257 0.00 0.00 +0.020 A ATOM 54 C LIG 1 11.299 2.594 0.246 0.00 0.00 +0.003 A ATOM 55 C LIG 1 10.407 1.907 1.065 0.00 0.00 +0.025 A ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 56 ATOM 56 C LIG 1 6.955 -1.463 -1.129 0.00 0.00 +0.015 C ATOM 57 C LIG 1 5.888 -2.394 -1.739 0.00 0.00 +0.010 C BRANCH 56 59 ATOM 58 C LIG 1 8.636 0.357 -1.856 0.00 0.00 +0.004 C ATOM 59 C LIG 1 7.445 -0.507 -2.232 0.00 0.00 +0.002 C ENDBRANCH 56 59 ENDBRANCH 44 56 ENDBRANCH 40 44 ENDBRANCH 39 42 BRANCH 39 60 ATOM 60 C LIG 1 3.360 2.522 0.915 0.00 0.00 -0.005 C ATOM 61 C LIG 1 2.041 3.300 0.887 0.00 0.00 +0.008 C ATOM 62 C LIG 1 3.516 1.786 2.247 0.00 0.00 +0.008 C ENDBRANCH 39 60 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 63 ATOM 63 C LIG 1 0.688 -1.597 -1.823 0.00 0.00 +0.028 C BRANCH 63 64 ATOM 64 C LIG 1 1.766 -2.683 -1.999 0.00 0.00 -0.015 C ATOM 65 C LIG 1 1.925 -3.016 -3.487 0.00 0.00 +0.007 C ATOM 66 C LIG 1 1.429 -3.960 -1.228 0.00 0.00 +0.007 C ENDBRANCH 63 64 ENDBRANCH 1 63 TORSDOF 25