REMARK Name = BDB043853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.997 1.471 -2.116 0.00 0.00 +0.170 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.856 0.505 -1.387 0.00 0.00 -0.229 N ATOM 3 C LIG 1 -3.543 0.978 -0.256 0.00 0.00 +0.243 C ATOM 4 O LIG 1 -4.120 2.068 -0.263 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -3.663 0.037 0.967 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -2.348 -0.530 1.279 0.00 0.00 -0.304 N ATOM 7 H LIG 1 -1.913 -0.054 2.063 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -2.056 -1.853 1.404 0.00 0.00 +0.214 C ATOM 9 O LIG 1 -1.458 -2.197 2.426 0.00 0.00 -0.276 OA ATOM 10 C LIG 1 -2.226 -2.820 0.245 0.00 0.00 +0.099 C ATOM 11 C LIG 1 -3.513 -2.946 -0.579 0.00 0.00 +0.003 C ATOM 12 C LIG 1 -4.682 -3.458 0.268 0.00 0.00 +0.008 C ATOM 13 C LIG 1 -3.918 -1.760 -1.472 0.00 0.00 +0.100 C ATOM 14 C LIG 1 -2.783 -0.819 -1.825 0.00 0.00 +0.223 C ATOM 15 O LIG 1 -1.837 -1.230 -2.502 0.00 0.00 -0.275 OA BRANCH 5 16 ATOM 16 C LIG 1 -4.252 0.793 2.185 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -4.811 -0.149 3.229 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -6.160 -0.533 3.176 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.678 -1.432 4.109 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.854 -1.958 5.103 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.515 -1.581 5.166 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.994 -0.680 4.236 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 5 16 ENDBRANCH 1 2 BRANCH 1 25 ATOM 23 N LIG 1 -0.044 0.555 -0.923 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -0.285 -0.329 -1.377 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -0.717 1.703 -1.280 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -0.286 2.818 -0.997 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 1.236 0.588 -0.208 0.00 0.00 +0.163 C BRANCH 27 30 ATOM 28 N LIG 1 3.233 -0.854 -0.084 0.00 0.00 -0.314 N ATOM 29 H LIG 1 3.693 -0.021 0.268 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 1.892 -0.797 -0.390 0.00 0.00 +0.234 C ATOM 31 O LIG 1 1.252 -1.770 -0.791 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 4.003 -2.080 -0.155 0.00 0.00 +0.107 C BRANCH 32 33 ATOM 33 C LIG 1 4.993 -2.083 -1.331 0.00 0.00 +0.003 C ATOM 34 C LIG 1 4.258 -1.961 -2.673 0.00 0.00 +0.009 C BRANCH 33 35 ATOM 35 C LIG 1 5.883 -3.349 -1.363 0.00 0.00 +0.007 C BRANCH 35 37 ATOM 36 C LIG 1 8.165 -4.032 -0.518 0.00 0.00 +0.007 C ATOM 37 C LIG 1 6.769 -3.548 -0.113 0.00 0.00 -0.017 C ATOM 38 C LIG 1 6.156 -4.565 0.857 0.00 0.00 +0.007 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 27 30 BRANCH 27 39 ATOM 39 C LIG 1 1.037 0.913 1.282 0.00 0.00 +0.069 C BRANCH 39 40 ATOM 40 C LIG 1 2.287 1.355 1.984 0.00 0.00 -0.020 A ATOM 41 C LIG 1 2.994 2.584 1.786 0.00 0.00 +0.003 A ATOM 42 C LIG 1 4.106 2.567 2.628 0.00 0.00 +0.047 A ATOM 43 C LIG 1 5.033 3.615 2.681 0.00 0.00 +0.026 A ATOM 44 C LIG 1 4.814 4.716 1.848 0.00 0.00 +0.002 A ATOM 45 C LIG 1 3.710 4.767 1.002 0.00 0.00 +0.001 A ATOM 46 N LIG 1 4.062 1.388 3.333 0.00 0.00 -0.360 N ATOM 47 H LIG 1 4.734 1.117 4.038 0.00 0.00 +0.165 HD ATOM 48 C LIG 1 2.792 3.710 0.961 0.00 0.00 +0.010 A ATOM 49 C LIG 1 2.974 0.649 2.953 0.00 0.00 +0.087 A ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 1 50 ATOM 50 C LIG 1 -2.690 2.785 -2.532 0.00 0.00 +0.032 C BRANCH 50 51 ATOM 51 C LIG 1 -1.971 3.464 -3.707 0.00 0.00 +0.004 C BRANCH 51 52 ATOM 52 C LIG 1 -2.530 4.850 -4.047 0.00 0.00 +0.015 C BRANCH 52 53 ATOM 53 C LIG 1 -3.969 4.815 -4.559 0.00 0.00 +0.077 C BRANCH 53 54 ATOM 54 N LIG 1 -4.388 6.148 -4.980 0.00 0.00 -0.330 NA ATOM 55 H LIG 1 -3.790 6.473 -5.738 0.00 0.00 +0.118 HD ATOM 56 H LIG 1 -5.333 6.104 -5.358 0.00 0.00 +0.118 HD ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 17