REMARK Name = BDB012993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.071 -1.527 -1.844 0.00 0.00 -0.252 N ATOM 2 H LIG 1 -0.427 -0.790 -2.321 0.00 0.00 +0.158 HD ATOM 3 C LIG 1 -0.384 -2.827 -1.795 0.00 0.00 +0.250 C ATOM 4 O LIG 1 0.240 -3.764 -1.300 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 5.025 0.724 0.364 0.00 0.00 -0.036 A ATOM 6 C LIG 1 3.858 1.036 -0.359 0.00 0.00 +0.034 A ATOM 7 C LIG 1 2.933 0.018 -0.637 0.00 0.00 +0.091 A ATOM 8 C LIG 1 3.188 -1.272 -0.187 0.00 0.00 +0.067 A ATOM 9 N LIG 1 2.106 -1.992 -0.615 0.00 0.00 -0.326 N ATOM 10 H LIG 1 1.923 -2.978 -0.478 0.00 0.00 +0.169 HD ATOM 11 C LIG 1 1.264 -1.145 -1.287 0.00 0.00 +0.201 A ATOM 12 C LIG 1 4.328 -1.622 0.536 0.00 0.00 +0.028 A ATOM 13 N LIG 1 1.741 0.077 -1.323 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 5.242 -0.594 0.802 0.00 0.00 +0.006 A BRANCH 5 15 ATOM 15 C LIG 1 6.041 1.805 0.666 0.00 0.00 +0.131 C BRANCH 15 18 ATOM 16 C LIG 1 7.045 3.749 3.805 0.00 0.00 +0.131 C ATOM 17 N LIG 1 6.948 3.321 2.418 0.00 0.00 -0.307 N ATOM 18 C LIG 1 6.033 2.310 2.107 0.00 0.00 +0.219 C ATOM 19 O LIG 1 5.264 1.856 2.956 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 8.043 3.726 1.550 0.00 0.00 +0.131 C ENDBRANCH 15 18 ENDBRANCH 5 15 ENDBRANCH 1 11 BRANCH 3 21 ATOM 21 C LIG 1 -1.718 -3.080 -2.413 0.00 0.00 +0.037 A ATOM 22 C LIG 1 -2.699 -2.084 -2.516 0.00 0.00 +0.018 A ATOM 23 C LIG 1 -3.953 -2.372 -3.083 0.00 0.00 -0.025 A ATOM 24 C LIG 1 -4.217 -3.674 -3.531 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -3.246 -4.669 -3.424 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -2.003 -4.375 -2.865 0.00 0.00 +0.013 A BRANCH 23 27 ATOM 27 C LIG 1 -5.020 -1.300 -3.166 0.00 0.00 +0.182 C BRANCH 27 28 ATOM 28 N LIG 1 -5.586 -0.993 -1.858 0.00 0.00 -0.225 N ATOM 29 C LIG 1 -6.657 -1.739 -1.390 0.00 0.00 +0.268 A ATOM 30 O LIG 1 -7.234 -2.624 -2.018 0.00 0.00 -0.266 OA ATOM 31 C LIG 1 -7.125 -1.409 -0.029 0.00 0.00 +0.074 A ATOM 32 C LIG 1 -6.522 -0.468 0.698 0.00 0.00 +0.035 A ATOM 33 C LIG 1 -5.374 0.227 0.075 0.00 0.00 +0.093 A ATOM 34 N LIG 1 -4.947 -0.011 -1.126 0.00 0.00 -0.168 NA BRANCH 33 35 ATOM 35 C LIG 1 -4.697 1.270 0.882 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.191 2.396 0.243 0.00 0.00 +0.120 A ATOM 37 N LIG 1 -3.556 3.409 0.883 0.00 0.00 -0.263 NA ATOM 38 C LIG 1 -3.397 3.278 2.217 0.00 0.00 +0.111 A ATOM 39 C LIG 1 -3.850 2.186 2.942 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -4.512 1.164 2.262 0.00 0.00 +0.013 A ENDBRANCH 33 35 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 3 21 TORSDOF 7