REMARK Name = BDB054231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.053 -1.460 0.203 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.581 -0.788 0.807 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.556 -1.506 -1.085 0.00 0.00 +0.244 C ATOM 4 O LIG 1 -1.169 -1.986 -2.034 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.856 -0.915 -1.216 0.00 0.00 +0.216 C BRANCH 5 6 ATOM 6 O LIG 1 0.974 0.182 -0.300 0.00 0.00 -0.381 OA ATOM 7 H LIG 1 0.323 0.855 -0.576 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.922 -2.008 -0.923 0.00 0.00 +0.089 C BRANCH 8 9 ATOM 9 N LIG 1 1.970 -3.036 -1.981 0.00 0.00 -0.325 NA ATOM 10 H LIG 1 2.197 -2.602 -2.876 0.00 0.00 +0.119 HD ATOM 11 H LIG 1 1.038 -3.442 -2.106 0.00 0.00 +0.119 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 3.330 -1.390 -0.750 0.00 0.00 +0.025 C BRANCH 12 13 ATOM 13 C LIG 1 4.463 -2.398 -0.440 0.00 0.00 -0.005 C ATOM 14 C LIG 1 4.227 -3.188 0.850 0.00 0.00 +0.008 C BRANCH 13 15 ATOM 15 C LIG 1 5.850 -1.726 -0.461 0.00 0.00 +0.079 C BRANCH 15 16 ATOM 16 C LIG 1 6.157 -0.715 0.645 0.00 0.00 +0.150 C ATOM 17 O LIG 1 5.308 -0.378 1.469 0.00 0.00 -0.296 OA BRANCH 16 18 ATOM 18 C LIG 1 7.615 -0.198 0.722 0.00 0.00 +0.118 C BRANCH 18 19 ATOM 19 N LIG 1 8.124 0.217 -0.591 0.00 0.00 -0.321 NA ATOM 20 H LIG 1 8.160 -0.571 -1.234 0.00 0.00 +0.119 HD ATOM 21 H LIG 1 7.500 0.909 -1.003 0.00 0.00 +0.119 HD ENDBRANCH 18 19 BRANCH 18 22 ATOM 22 C LIG 1 7.846 0.869 1.814 0.00 0.00 +0.029 C BRANCH 22 23 ATOM 23 C LIG 1 7.471 2.352 1.572 0.00 0.00 -0.015 C ATOM 24 C LIG 1 8.473 3.095 0.684 0.00 0.00 +0.007 C ATOM 25 C LIG 1 6.046 2.576 1.076 0.00 0.00 +0.007 C ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 5 8 ENDBRANCH 3 5 BRANCH 1 26 ATOM 26 C LIG 1 -2.473 -1.685 0.458 0.00 0.00 +0.161 C BRANCH 26 29 ATOM 27 N LIG 1 -4.376 -0.407 -0.447 0.00 0.00 -0.301 N ATOM 28 H LIG 1 -4.847 -1.306 -0.456 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -3.155 -0.324 0.184 0.00 0.00 +0.234 C ATOM 30 O LIG 1 -2.637 0.747 0.499 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 -5.230 0.774 -0.640 0.00 0.00 +0.186 C BRANCH 31 32 ATOM 32 C LIG 1 -6.324 0.719 0.428 0.00 0.00 +0.328 C ATOM 33 O LIG 1 -6.879 -0.319 0.780 0.00 0.00 -0.249 OA BRANCH 32 35 ATOM 34 C LIG 1 -7.639 1.988 1.891 0.00 0.00 +0.280 C ATOM 35 O LIG 1 -6.602 1.960 0.911 0.00 0.00 -0.467 OA ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 -5.862 0.745 -2.037 0.00 0.00 +0.069 C BRANCH 36 37 ATOM 37 C LIG 1 -6.616 2.005 -2.384 0.00 0.00 -0.045 A ATOM 38 C LIG 1 -8.018 2.020 -2.383 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -8.712 3.191 -2.688 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -8.014 4.357 -2.996 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.621 4.353 -3.000 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.924 3.183 -2.696 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 27 31 ENDBRANCH 26 29 BRANCH 26 43 ATOM 43 C LIG 1 -2.702 -2.156 1.911 0.00 0.00 +0.012 C ATOM 44 C LIG 1 -1.962 -3.473 2.183 0.00 0.00 +0.009 C ATOM 45 C LIG 1 -4.187 -2.344 2.233 0.00 0.00 +0.009 C ENDBRANCH 26 43 ENDBRANCH 1 26 TORSDOF 20