REMARK Name = BDB043153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.156 -2.520 1.224 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.883 -0.667 0.697 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.267 -1.619 1.454 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.626 -1.677 2.404 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.593 -0.495 -0.484 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.944 0.192 1.427 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -3.890 2.431 0.969 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -3.374 1.257 0.538 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -3.302 1.118 -0.461 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -4.009 2.748 2.140 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -4.257 3.158 -0.109 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -6.115 4.466 0.857 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -4.812 4.490 0.049 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -5.135 4.950 -1.383 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -3.776 5.445 0.653 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -4.126 -0.631 1.984 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -5.063 -1.187 0.934 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -4.767 -2.385 0.272 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -5.616 -2.875 -0.722 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.776 -2.180 -1.056 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.090 -0.994 -0.396 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.237 -0.498 0.592 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.995 -1.999 0.325 0.00 0.00 +0.234 C ATOM 24 N LIG 1 2.214 -1.861 0.955 0.00 0.00 -0.308 N ATOM 25 H LIG 1 2.252 -1.857 1.965 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 0.861 -1.746 -0.869 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.479 -1.596 0.239 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 3.766 -2.760 -0.752 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 5.181 -2.899 -1.370 0.00 0.00 -0.009 C ATOM 30 C LIG 1 6.322 -2.626 -0.382 0.00 0.00 +0.003 C ATOM 31 C LIG 1 7.692 -2.831 -1.028 0.00 0.00 +0.000 C ATOM 32 C LIG 1 7.842 -1.992 -2.295 0.00 0.00 +0.000 C ATOM 33 C LIG 1 6.727 -2.283 -3.294 0.00 0.00 +0.000 C ATOM 34 C LIG 1 5.345 -2.095 -2.672 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 3.567 -0.170 -0.388 0.00 0.00 +0.138 C BRANCH 35 36 ATOM 36 O LIG 1 2.773 -0.016 -1.562 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 1.958 -0.558 -1.457 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.304 0.963 0.617 0.00 0.00 +0.074 C BRANCH 38 39 ATOM 39 C LIG 1 1.867 1.480 0.688 0.00 0.00 +0.233 C BRANCH 39 40 ATOM 40 O LIG 1 1.670 2.246 1.885 0.00 0.00 -0.476 OA BRANCH 40 41 ATOM 41 C LIG 1 2.046 3.572 1.794 0.00 0.00 +0.215 A ATOM 42 N LIG 1 2.588 4.047 0.654 0.00 0.00 -0.221 NA ATOM 43 C LIG 1 2.959 5.345 0.656 0.00 0.00 +0.114 A ATOM 44 C LIG 1 2.817 6.189 1.747 0.00 0.00 +0.020 A ATOM 45 C LIG 1 2.254 5.670 2.908 0.00 0.00 +0.007 A ATOM 46 C LIG 1 1.861 4.336 2.936 0.00 0.00 +0.067 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 47 ATOM 47 C LIG 1 -0.577 -3.937 0.782 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 -1.370 -4.091 -0.475 0.00 0.00 +0.038 A ATOM 49 N LIG 1 -1.498 -3.142 -1.462 0.00 0.00 -0.348 N ATOM 50 H LIG 1 -1.103 -2.203 -1.456 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -2.294 -3.663 -2.440 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -2.655 -4.895 -2.171 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 -2.080 -5.173 -0.961 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 19