REMARK Name = BDB043383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.632 -2.733 -1.379 0.00 0.00 +0.230 C ATOM 2 N LIG 1 1.546 -3.166 -0.465 0.00 0.00 -0.309 N ATOM 3 H LIG 1 2.304 -3.675 -0.901 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.813 -3.041 -2.563 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.704 -2.793 0.942 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 2.566 -3.852 1.671 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 1.907 -5.246 1.768 0.00 0.00 -0.009 C ATOM 8 C LIG 1 0.770 -5.293 2.797 0.00 0.00 +0.003 C ATOM 9 C LIG 1 0.058 -6.649 2.800 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.946 -7.808 2.342 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.401 -7.586 2.729 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.975 -6.304 2.121 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 2.271 -1.348 1.095 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 2.331 -1.011 2.482 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 2.220 -0.038 2.543 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 3.658 -1.153 0.441 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 4.330 0.190 0.782 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 3.386 1.352 0.477 0.00 0.00 +0.216 C ATOM 19 N LIG 1 3.238 1.693 -0.845 0.00 0.00 -0.315 N ATOM 20 H LIG 1 3.885 1.323 -1.523 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.741 1.885 1.380 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 2.400 2.804 -1.248 0.00 0.00 +0.105 C BRANCH 22 23 ATOM 23 C LIG 1 3.107 4.145 -1.058 0.00 0.00 +0.034 C BRANCH 23 24 ATOM 24 C LIG 1 2.188 5.305 -1.470 0.00 0.00 +0.085 C BRANCH 24 25 ATOM 25 N LIG 1 2.737 6.661 -1.338 0.00 0.00 -0.308 NA ATOM 26 C LIG 1 3.069 7.005 0.044 0.00 0.00 +0.104 C ATOM 27 C LIG 1 3.875 6.902 -2.221 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 28 ATOM 28 C LIG 1 5.756 0.380 0.193 0.00 0.00 -0.005 C ATOM 29 C LIG 1 6.018 -0.313 -1.152 0.00 0.00 +0.008 C ATOM 30 C LIG 1 6.811 -0.109 1.196 0.00 0.00 +0.008 C ENDBRANCH 17 28 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 -0.578 -1.858 -0.942 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -0.390 -0.574 -1.655 0.00 0.00 -0.295 NA ATOM 33 H LIG 1 -0.357 -0.782 -2.655 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -1.281 0.592 -1.406 0.00 0.00 +0.145 C BRANCH 34 35 ATOM 35 C LIG 1 -1.899 0.719 0.019 0.00 0.00 +0.233 C ATOM 36 N LIG 1 -2.188 1.996 0.518 0.00 0.00 -0.300 N ATOM 37 C LIG 1 -2.816 2.101 1.837 0.00 0.00 +0.110 C ATOM 38 C LIG 1 -3.947 3.121 1.812 0.00 0.00 +0.050 C ATOM 39 C LIG 1 -3.487 4.501 1.317 0.00 0.00 +0.124 C ATOM 40 C LIG 1 -2.062 4.473 0.756 0.00 0.00 +0.050 C ATOM 41 C LIG 1 -1.862 3.260 -0.146 0.00 0.00 +0.110 C ATOM 42 O LIG 1 -2.159 -0.270 0.711 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 O LIG 1 -4.349 4.950 0.264 0.00 0.00 -0.351 OA BRANCH 43 44 ATOM 44 C LIG 1 -5.605 5.431 0.731 0.00 0.00 +0.322 C BRANCH 44 45 ATOM 45 O LIG 1 -6.465 5.734 -0.362 0.00 0.00 -0.357 OA ATOM 46 C LIG 1 -6.855 4.564 -1.069 0.00 0.00 +0.196 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 34 35 BRANCH 34 47 ATOM 47 C LIG 1 -2.244 0.908 -2.578 0.00 0.00 +0.063 C BRANCH 47 48 ATOM 48 C LIG 1 -3.526 0.130 -2.691 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -3.678 -0.854 -3.677 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -4.874 -1.565 -3.795 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -5.936 -1.292 -2.934 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -5.803 -0.308 -1.959 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -4.608 0.403 -1.841 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 34 47 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 54 ATOM 54 C LIG 1 -1.869 -2.607 -1.325 0.00 0.00 +0.028 C BRANCH 54 55 ATOM 55 C LIG 1 -2.091 -3.927 -0.568 0.00 0.00 +0.002 C BRANCH 55 57 ATOM 56 C LIG 1 -3.900 -3.220 1.086 0.00 0.00 +0.004 C ATOM 57 C LIG 1 -2.488 -3.760 0.901 0.00 0.00 -0.003 C ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 31 54 ENDBRANCH 1 31 TORSDOF 25