REMARK Name = BDB050103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.188 -1.895 -0.492 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -0.391 -3.006 0.161 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -1.238 -4.252 0.507 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -2.479 -3.825 1.181 0.00 0.00 -0.303 NA ATOM 5 H LIG 1 -3.004 -4.662 1.438 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -3.292 -3.092 0.174 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -3.795 -4.077 -0.918 0.00 0.00 +0.131 C ATOM 8 N LIG 1 -2.865 -5.167 -1.263 0.00 0.00 -0.298 N ATOM 9 C LIG 1 -3.247 -6.001 -2.306 0.00 0.00 +0.213 C ATOM 10 O LIG 1 -4.345 -5.919 -2.862 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -2.246 -7.028 -2.771 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -1.490 -5.136 -0.746 0.00 0.00 +0.126 C ATOM 13 C LIG 1 -2.539 -1.932 -0.450 0.00 0.00 +0.037 C ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 1.263 1.018 -2.463 0.00 0.00 +0.121 A ATOM 15 C LIG 1 0.276 0.330 -3.171 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -0.545 -0.606 -2.533 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -0.386 -0.862 -1.167 0.00 0.00 -0.021 A ATOM 18 C LIG 1 0.588 -0.154 -0.455 0.00 0.00 +0.012 A ATOM 19 C LIG 1 1.407 0.786 -1.096 0.00 0.00 +0.046 A BRANCH 14 20 ATOM 20 O LIG 1 2.001 1.881 -3.222 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 3.211 2.424 -2.674 0.00 0.00 +0.231 C BRANCH 21 22 ATOM 22 C LIG 1 4.346 1.400 -2.743 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C LIG 1 5.649 1.952 -2.177 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 O LIG 1 5.511 2.453 -0.848 0.00 0.00 -0.375 OA BRANCH 24 25 ATOM 25 C LIG 1 5.363 1.458 0.167 0.00 0.00 +0.198 C BRANCH 25 27 ATOM 26 C LIG 1 7.668 1.349 1.235 0.00 0.00 +0.125 A ATOM 27 C LIG 1 6.648 0.732 0.491 0.00 0.00 +0.020 A ATOM 28 C LIG 1 6.817 -0.595 0.051 0.00 0.00 +0.009 A ATOM 29 C LIG 1 7.973 -1.303 0.369 0.00 0.00 +0.001 A ATOM 30 C LIG 1 8.967 -0.699 1.129 0.00 0.00 +0.004 A ATOM 31 C LIG 1 8.823 0.626 1.553 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 8.561 3.412 2.002 0.00 0.00 +0.277 C ATOM 33 O LIG 1 7.425 2.630 1.653 0.00 0.00 -0.495 OA ENDBRANCH 26 33 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 13 34 ATOM 34 C LIG 1 -3.439 -0.886 -1.028 0.00 0.00 +0.245 C ATOM 35 N LIG 1 -3.904 0.026 -0.074 0.00 0.00 -0.290 N ATOM 36 O LIG 1 -3.844 -0.970 -2.184 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -5.323 0.356 -0.151 0.00 0.00 +0.077 C ATOM 38 C LIG 1 -6.147 0.427 1.113 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -6.394 -0.671 0.128 0.00 0.00 +0.024 C ENDBRANCH 35 37 BRANCH 35 40 ATOM 40 C LIG 1 -3.033 1.201 0.095 0.00 0.00 +0.143 C BRANCH 40 41 ATOM 41 C LIG 1 -3.258 1.969 1.380 0.00 0.00 -0.024 A ATOM 42 C LIG 1 -3.765 3.294 1.412 0.00 0.00 -0.004 A ATOM 43 C LIG 1 -4.121 4.009 0.129 0.00 0.00 +0.048 C ATOM 44 C LIG 1 -3.897 3.956 2.655 0.00 0.00 +0.123 A ATOM 45 C LIG 1 -3.553 3.296 3.841 0.00 0.00 +0.046 A ATOM 46 C LIG 1 -3.067 1.989 3.806 0.00 0.00 +0.004 A ATOM 47 C LIG 1 -2.917 1.332 2.588 0.00 0.00 +0.005 A BRANCH 44 48 ATOM 48 O LIG 1 -4.363 5.247 2.602 0.00 0.00 -0.495 OA ATOM 49 C LIG 1 -4.443 5.974 3.822 0.00 0.00 +0.277 C ENDBRANCH 44 48 ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 13 34 TORSDOF 14