REMARK Name = BDB033884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.692 0.069 2.994 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.678 -0.359 2.393 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.747 -0.251 3.264 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.621 0.373 4.049 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.808 -0.710 1.224 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.134 -0.440 2.831 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 3.525 0.606 1.750 0.00 0.00 +0.234 C ATOM 8 N LIG 1 4.677 0.330 1.039 0.00 0.00 -0.302 N ATOM 9 H LIG 1 5.356 -0.252 1.511 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 2.901 1.661 1.615 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 5.263 1.313 0.121 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 5.939 2.399 0.996 0.00 0.00 +0.231 C ATOM 13 O LIG 1 6.380 2.159 2.122 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 6.152 3.630 0.447 0.00 0.00 -0.328 N ATOM 15 H LIG 1 6.521 4.317 1.093 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 5.521 3.990 -0.256 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 4.262 1.806 -0.941 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 4.906 2.126 -2.308 0.00 0.00 -0.015 C ATOM 19 C LIG 1 5.312 0.856 -3.061 0.00 0.00 +0.007 C ATOM 20 C LIG 1 3.928 2.936 -3.165 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 3.543 -1.907 2.606 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 2.986 -2.606 1.366 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 3.698 -3.939 1.111 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 3.109 -4.657 -0.103 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 3.790 -5.926 -0.337 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 4.787 -5.761 -0.466 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 3.704 -6.516 0.489 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 -1.545 0.506 1.876 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -1.230 1.360 1.429 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -2.164 -0.389 1.021 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -2.260 -1.598 1.230 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.836 0.263 -0.203 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 N LIG 1 -2.841 -0.746 -1.260 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -3.065 -1.687 -0.950 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -2.060 -0.603 -2.382 0.00 0.00 +0.242 C ATOM 36 O LIG 1 -1.496 0.449 -2.687 0.00 0.00 -0.273 OA BRANCH 35 37 ATOM 37 C LIG 1 -1.969 -1.841 -3.292 0.00 0.00 +0.197 C ATOM 38 C LIG 1 -1.254 -2.992 -2.604 0.00 0.00 +0.047 C BRANCH 37 39 ATOM 39 O LIG 1 -1.258 -1.532 -4.492 0.00 0.00 -0.383 OA ATOM 40 H LIG 1 -1.003 -0.590 -4.413 0.00 0.00 +0.210 HD ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 41 ATOM 41 C LIG 1 -4.255 0.693 0.203 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 -5.123 1.298 -0.881 0.00 0.00 -0.045 A ATOM 43 C LIG 1 -4.601 2.101 -1.906 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -5.433 2.672 -2.886 0.00 0.00 -0.018 A ATOM 45 C LIG 1 -6.826 2.448 -2.829 0.00 0.00 -0.018 A ATOM 46 C LIG 1 -7.656 3.021 -3.808 0.00 0.00 +0.008 A ATOM 47 C LIG 1 -7.117 3.805 -4.829 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -5.744 4.024 -4.887 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -7.350 1.660 -1.795 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -4.907 3.461 -3.922 0.00 0.00 +0.008 A ATOM 51 C LIG 1 -6.509 1.097 -0.831 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 32 41 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 52 ATOM 52 C LIG 1 -1.346 -0.955 3.967 0.00 0.00 +0.015 C ATOM 53 C LIG 1 -0.437 -1.282 5.161 0.00 0.00 +0.010 C BRANCH 52 55 ATOM 54 C LIG 1 -3.533 -1.443 5.244 0.00 0.00 +0.004 C ATOM 55 C LIG 1 -2.712 -0.420 4.469 0.00 0.00 +0.002 C ENDBRANCH 52 55 ENDBRANCH 1 52 TORSDOF 21