REMARK Name = BDB044709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.065 -0.430 -0.013 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.165 -0.788 -0.527 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.749 -1.404 0.030 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.669 0.579 -0.369 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.637 -1.441 1.010 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C LIG 1 0.834 -1.323 2.317 0.00 0.00 +0.041 C BRANCH 6 7 ATOM 7 C LIG 1 1.359 -2.188 3.471 0.00 0.00 +0.003 C BRANCH 7 9 ATOM 8 C LIG 1 1.755 -4.500 4.381 0.00 0.00 +0.004 C ATOM 9 C LIG 1 1.307 -3.686 3.176 0.00 0.00 -0.003 C ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 10 ATOM 10 O LIG 1 3.005 -1.187 1.317 0.00 0.00 -0.355 OA BRANCH 10 11 ATOM 11 C LIG 1 3.960 -1.895 0.517 0.00 0.00 +0.209 C BRANCH 11 12 ATOM 12 C LIG 1 5.315 -1.897 1.261 0.00 0.00 +0.245 C ATOM 13 N LIG 1 5.941 -0.693 1.590 0.00 0.00 -0.299 N ATOM 14 C LIG 1 7.197 -0.799 2.327 0.00 0.00 +0.110 C ATOM 15 C LIG 1 7.802 0.548 2.696 0.00 0.00 +0.050 C ATOM 16 C LIG 1 7.681 1.522 1.529 0.00 0.00 +0.124 C ATOM 17 C LIG 1 6.213 1.724 1.130 0.00 0.00 +0.050 C ATOM 18 C LIG 1 5.287 0.612 1.619 0.00 0.00 +0.110 C ATOM 19 O LIG 1 5.853 -2.980 1.527 0.00 0.00 -0.273 OA BRANCH 16 20 ATOM 20 O LIG 1 8.283 2.757 1.925 0.00 0.00 -0.351 OA BRANCH 20 21 ATOM 21 C LIG 1 8.547 3.631 0.834 0.00 0.00 +0.322 C BRANCH 21 22 ATOM 22 O LIG 1 9.169 4.813 1.327 0.00 0.00 -0.357 OA ATOM 23 C LIG 1 9.472 5.719 0.279 0.00 0.00 +0.196 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 4.103 -1.351 -0.915 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 4.994 -2.186 -1.805 0.00 0.00 -0.044 A ATOM 26 C LIG 1 6.351 -1.871 -1.948 0.00 0.00 +0.004 A ATOM 27 C LIG 1 7.175 -2.652 -2.760 0.00 0.00 +0.000 A ATOM 28 C LIG 1 6.650 -3.751 -3.437 0.00 0.00 +0.000 A ATOM 29 C LIG 1 5.301 -4.073 -3.301 0.00 0.00 +0.000 A ATOM 30 C LIG 1 4.475 -3.295 -2.487 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 2 31 ATOM 31 C LIG 1 -0.921 0.101 -1.409 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 -0.298 0.222 -2.818 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 0.330 -1.048 -3.444 0.00 0.00 -0.009 C ATOM 34 C LIG 1 0.978 -0.676 -4.793 0.00 0.00 +0.003 C ATOM 35 C LIG 1 1.618 -1.882 -5.476 0.00 0.00 +0.000 C ATOM 36 C LIG 1 0.617 -3.015 -5.660 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -0.027 -3.403 -4.335 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -0.661 -2.204 -3.630 0.00 0.00 +0.003 C ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 -2.427 -0.301 -1.397 0.00 0.00 +0.135 C BRANCH 39 40 ATOM 40 O LIG 1 -2.765 -0.662 -0.050 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 -2.994 0.164 0.435 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 -3.339 0.810 -1.948 0.00 0.00 +0.046 C BRANCH 42 43 ATOM 43 C LIG 1 -4.859 0.739 -1.656 0.00 0.00 +0.080 C BRANCH 43 44 ATOM 44 C LIG 1 -5.161 1.147 -0.206 0.00 0.00 +0.217 C ATOM 45 N LIG 1 -6.495 1.322 0.079 0.00 0.00 -0.313 N ATOM 46 H LIG 1 -7.180 1.243 -0.661 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -4.274 1.334 0.625 0.00 0.00 -0.276 OA BRANCH 45 48 ATOM 48 C LIG 1 -6.964 1.704 1.403 0.00 0.00 +0.126 C BRANCH 48 49 ATOM 49 C LIG 1 -7.213 3.238 1.600 0.00 0.00 +0.032 C ATOM 50 C LIG 1 -5.905 4.041 1.385 0.00 0.00 +0.029 C ATOM 51 C LIG 1 -8.201 3.738 0.513 0.00 0.00 +0.029 C BRANCH 49 52 ATOM 52 N LIG 1 -7.745 3.568 2.955 0.00 0.00 -0.291 NA ATOM 53 C LIG 1 -9.161 3.223 3.194 0.00 0.00 +0.113 C ATOM 54 C LIG 1 -9.520 3.271 4.688 0.00 0.00 +0.175 C ATOM 55 O LIG 1 -8.810 2.291 5.452 0.00 0.00 -0.377 OA ATOM 56 C LIG 1 -7.499 2.020 4.941 0.00 0.00 +0.175 C ATOM 57 C LIG 1 -6.904 3.167 4.104 0.00 0.00 +0.113 C ENDBRANCH 49 52 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 58 ATOM 58 C LIG 1 -5.617 -0.535 -2.118 0.00 0.00 -0.005 C ATOM 59 C LIG 1 -5.426 -1.772 -1.238 0.00 0.00 +0.008 C ATOM 60 C LIG 1 -5.321 -0.883 -3.582 0.00 0.00 +0.008 C ENDBRANCH 43 58 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 31 39 ENDBRANCH 2 31 TORSDOF 24