REMARK Name = BDB045513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.588 1.747 1.050 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.976 1.261 0.961 0.00 0.00 -0.287 N ATOM 3 C LIG 1 -2.402 0.704 -0.248 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.635 0.637 -1.210 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -3.911 0.326 -0.336 0.00 0.00 +0.168 C ATOM 6 N LIG 1 -4.506 -0.153 0.936 0.00 0.00 -0.272 N ATOM 7 C LIG 1 -5.882 -0.045 1.078 0.00 0.00 +0.306 C ATOM 8 N LIG 1 -6.450 -0.772 2.120 0.00 0.00 -0.283 N ATOM 9 C LIG 1 -6.066 -2.188 2.265 0.00 0.00 +0.124 C ATOM 10 C LIG 1 -7.186 -3.069 2.855 0.00 0.00 +0.103 C ATOM 11 N LIG 1 -8.502 -2.936 2.197 0.00 0.00 -0.302 NA ATOM 12 C LIG 1 -8.650 -3.869 1.082 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -8.768 -1.547 1.749 0.00 0.00 +0.103 C ATOM 14 C LIG 1 -7.860 -0.502 2.421 0.00 0.00 +0.124 C ATOM 15 O LIG 1 -6.563 0.630 0.308 0.00 0.00 -0.252 OA ATOM 16 C LIG 1 -3.617 -0.200 2.093 0.00 0.00 +0.129 C ATOM 17 C LIG 1 -2.777 1.073 2.168 0.00 0.00 +0.127 C BRANCH 5 18 ATOM 18 C LIG 1 -4.146 -0.722 -1.447 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 -4.294 -0.134 -2.831 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -5.448 0.583 -3.178 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -5.588 1.123 -4.458 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.578 0.950 -5.404 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -3.428 0.237 -5.070 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.288 -0.303 -3.790 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 C LIG 1 0.320 0.515 1.281 0.00 0.00 +0.234 C ATOM 26 N LIG 1 1.342 0.393 0.355 0.00 0.00 -0.308 N ATOM 27 H LIG 1 1.188 0.903 -0.508 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 0.133 -0.293 2.189 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 2.129 -0.835 0.241 0.00 0.00 +0.102 C BRANCH 29 30 ATOM 30 C LIG 1 3.032 -1.104 1.488 0.00 0.00 +0.135 C BRANCH 30 31 ATOM 31 O LIG 1 3.896 -2.230 1.300 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 3.331 -2.985 1.056 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 3.860 0.064 2.053 0.00 0.00 +0.046 C BRANCH 33 34 ATOM 34 C LIG 1 4.892 0.771 1.147 0.00 0.00 +0.080 C BRANCH 34 35 ATOM 35 C LIG 1 5.833 -0.176 0.392 0.00 0.00 +0.216 C ATOM 36 N LIG 1 6.468 -1.123 1.166 0.00 0.00 -0.315 N ATOM 37 H LIG 1 5.857 -1.540 1.861 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 6.067 -0.018 -0.805 0.00 0.00 -0.276 OA BRANCH 36 39 ATOM 39 C LIG 1 7.426 -2.035 0.571 0.00 0.00 +0.104 C BRANCH 39 40 ATOM 40 C LIG 1 8.768 -1.375 0.259 0.00 0.00 +0.015 C ATOM 41 C LIG 1 9.480 -0.874 1.508 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 5.762 1.792 1.952 0.00 0.00 -0.005 C ATOM 43 C LIG 1 6.705 2.585 1.033 0.00 0.00 +0.008 C ATOM 44 C LIG 1 4.922 2.794 2.752 0.00 0.00 +0.008 C ENDBRANCH 34 42 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 45 ATOM 45 C LIG 1 2.884 -0.875 -1.106 0.00 0.00 +0.028 C BRANCH 45 46 ATOM 46 C LIG 1 1.986 -0.913 -2.366 0.00 0.00 -0.009 C ATOM 47 C LIG 1 2.852 -0.907 -3.634 0.00 0.00 +0.003 C ATOM 48 C LIG 1 2.011 -0.797 -4.908 0.00 0.00 +0.000 C ATOM 49 C LIG 1 0.597 -1.355 -4.757 0.00 0.00 +0.000 C ATOM 50 C LIG 1 0.553 -2.518 -3.777 0.00 0.00 +0.000 C ATOM 51 C LIG 1 1.024 -2.116 -2.377 0.00 0.00 +0.003 C ENDBRANCH 45 46 ENDBRANCH 29 45 ENDBRANCH 26 29 ENDBRANCH 1 25 BRANCH 1 52 ATOM 52 C LIG 1 -0.358 2.823 2.123 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C LIG 1 1.016 3.505 2.062 0.00 0.00 +0.002 C BRANCH 53 55 ATOM 54 C LIG 1 0.374 5.295 0.360 0.00 0.00 +0.004 C ATOM 55 C LIG 1 1.364 4.210 0.748 0.00 0.00 -0.003 C ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 18