REMARK Name = BDB044710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.230 -1.971 0.868 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -1.490 -2.176 1.375 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.634 -2.296 2.366 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.043 -1.729 -0.328 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.980 -1.980 1.856 0.00 0.00 +0.141 C BRANCH 5 6 ATOM 6 N LIG 1 1.772 -0.765 1.533 0.00 0.00 -0.295 NA ATOM 7 H LIG 1 1.325 -0.317 0.730 0.00 0.00 +0.123 HD BRANCH 6 8 ATOM 8 C LIG 1 3.179 -1.062 1.137 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 C LIG 1 4.010 0.251 1.239 0.00 0.00 +0.233 C ATOM 10 N LIG 1 3.948 1.237 0.260 0.00 0.00 -0.300 N ATOM 11 C LIG 1 3.058 1.263 -0.902 0.00 0.00 +0.110 C ATOM 12 C LIG 1 2.759 2.689 -1.351 0.00 0.00 +0.050 C ATOM 13 C LIG 1 4.040 3.419 -1.766 0.00 0.00 +0.124 C ATOM 14 C LIG 1 5.262 2.937 -0.974 0.00 0.00 +0.050 C ATOM 15 C LIG 1 4.874 2.365 0.383 0.00 0.00 +0.110 C ATOM 16 O LIG 1 4.713 0.416 2.248 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 O LIG 1 4.238 3.167 -3.164 0.00 0.00 -0.351 OA BRANCH 17 18 ATOM 18 C LIG 1 4.902 4.225 -3.849 0.00 0.00 +0.322 C BRANCH 18 19 ATOM 19 O LIG 1 6.208 4.456 -3.343 0.00 0.00 -0.357 OA ATOM 20 C LIG 1 6.909 5.415 -4.121 0.00 0.00 +0.196 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 9 BRANCH 8 21 ATOM 21 C LIG 1 3.353 -1.841 -0.185 0.00 0.00 +0.063 C BRANCH 21 22 ATOM 22 C LIG 1 4.784 -2.067 -0.628 0.00 0.00 -0.045 A ATOM 23 C LIG 1 5.761 -2.550 0.254 0.00 0.00 +0.004 A ATOM 24 C LIG 1 7.071 -2.764 -0.181 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.417 -2.513 -1.506 0.00 0.00 +0.000 A ATOM 26 C LIG 1 6.452 -2.051 -2.399 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.143 -1.836 -1.965 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 28 ATOM 28 C LIG 1 0.589 -1.961 3.346 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 1.748 -1.984 4.355 0.00 0.00 +0.002 C BRANCH 29 31 ATOM 30 C LIG 1 2.780 -4.260 3.742 0.00 0.00 +0.004 C ATOM 31 C LIG 1 2.168 -3.383 4.820 0.00 0.00 -0.003 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 5 28 ENDBRANCH 1 5 BRANCH 2 32 ATOM 32 C LIG 1 -2.699 -1.975 0.566 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 C LIG 1 -3.798 -2.957 1.025 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 -3.439 -4.454 0.874 0.00 0.00 -0.009 C ATOM 35 C LIG 1 -3.046 -4.805 -0.575 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -3.291 -6.275 -0.889 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -4.771 -6.637 -0.766 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -5.518 -5.797 0.272 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -4.593 -5.339 1.394 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -3.211 -0.508 0.688 0.00 0.00 +0.135 C BRANCH 40 41 ATOM 41 O LIG 1 -3.352 -0.158 2.073 0.00 0.00 -0.390 OA ATOM 42 H LIG 1 -2.454 -0.128 2.445 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 -2.290 0.520 0.005 0.00 0.00 +0.046 C BRANCH 43 44 ATOM 44 C LIG 1 -2.862 1.954 0.050 0.00 0.00 +0.080 C BRANCH 44 45 ATOM 45 C LIG 1 -4.123 2.064 -0.812 0.00 0.00 +0.217 C ATOM 46 N LIG 1 -4.897 3.167 -0.528 0.00 0.00 -0.311 N ATOM 47 H LIG 1 -4.715 3.692 0.318 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -4.414 1.254 -1.686 0.00 0.00 -0.275 OA BRANCH 46 49 ATOM 49 C LIG 1 -6.154 3.378 -1.205 0.00 0.00 +0.141 C BRANCH 49 50 ATOM 50 C LIG 1 -6.757 4.693 -0.820 0.00 0.00 -0.012 A ATOM 51 C LIG 1 -7.825 4.765 0.069 0.00 0.00 +0.115 A ATOM 52 N LIG 1 -8.400 5.922 0.468 0.00 0.00 -0.263 NA ATOM 53 C LIG 1 -7.890 7.064 -0.039 0.00 0.00 +0.111 A ATOM 54 C LIG 1 -6.825 7.104 -0.923 0.00 0.00 +0.020 A ATOM 55 C LIG 1 -6.249 5.899 -1.316 0.00 0.00 +0.008 A ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 56 ATOM 56 C LIG 1 -1.840 3.048 -0.372 0.00 0.00 -0.005 C ATOM 57 C LIG 1 -0.775 3.270 0.707 0.00 0.00 +0.008 C ATOM 58 C LIG 1 -1.163 2.762 -1.715 0.00 0.00 +0.008 C ENDBRANCH 44 56 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 32 40 ENDBRANCH 2 32 TORSDOF 23