REMARK Name = BDB016113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.419 -0.816 0.723 0.00 0.00 +0.131 A ATOM 2 C LIG 1 0.109 -2.107 0.726 0.00 0.00 +0.043 A ATOM 3 C LIG 1 1.474 -2.203 0.540 0.00 0.00 +0.125 A ATOM 4 N LIG 1 2.287 -1.145 0.362 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 1.697 0.062 0.358 0.00 0.00 +0.162 A ATOM 6 N LIG 1 0.368 0.258 0.510 0.00 0.00 -0.212 NA ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.681 -3.300 0.924 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -0.891 -4.267 -0.035 0.00 0.00 +0.116 A ATOM 9 N LIG 1 -1.687 -5.210 0.551 0.00 0.00 -0.274 N ATOM 10 C LIG 1 -2.192 -6.419 -0.053 0.00 0.00 +0.172 C ATOM 11 N LIG 1 -1.998 -4.927 1.829 0.00 0.00 -0.179 NA ATOM 12 C LIG 1 -1.374 -3.769 2.059 0.00 0.00 +0.143 A ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 C LIG 1 2.556 1.250 0.169 0.00 0.00 +0.020 A ATOM 14 C LIG 1 3.936 1.122 -0.099 0.00 0.00 +0.020 A ATOM 15 C LIG 1 4.771 2.237 -0.283 0.00 0.00 -0.014 A ATOM 16 C LIG 1 4.211 3.516 -0.202 0.00 0.00 +0.008 A ATOM 17 C LIG 1 2.852 3.676 0.062 0.00 0.00 +0.001 A ATOM 18 C LIG 1 2.038 2.556 0.247 0.00 0.00 +0.011 A BRANCH 15 19 ATOM 19 C LIG 1 6.189 2.079 -0.561 0.00 0.00 +0.020 A ATOM 20 C LIG 1 6.974 1.026 -0.135 0.00 0.00 +0.116 A ATOM 21 N LIG 1 8.234 1.274 -0.596 0.00 0.00 -0.274 N ATOM 22 C LIG 1 9.406 0.457 -0.402 0.00 0.00 +0.172 C ATOM 23 N LIG 1 8.335 2.420 -1.292 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 7.091 2.908 -1.269 0.00 0.00 +0.142 A ENDBRANCH 15 19 ENDBRANCH 5 13 BRANCH 1 25 ATOM 25 N LIG 1 -1.806 -0.619 0.834 0.00 0.00 -0.326 N ATOM 26 H LIG 1 -2.174 -1.217 1.570 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -2.319 0.753 0.970 0.00 0.00 +0.137 C BRANCH 27 33 ATOM 28 C LIG 1 -6.973 -0.615 0.375 0.00 0.00 +0.109 C ATOM 29 C LIG 1 -6.546 0.829 0.276 0.00 0.00 +0.212 C ATOM 30 N LIG 1 -5.321 1.079 -0.331 0.00 0.00 -0.302 N ATOM 31 C LIG 1 -4.545 0.048 -1.022 0.00 0.00 +0.110 C ATOM 32 C LIG 1 -3.174 0.546 -1.463 0.00 0.00 +0.055 C ATOM 33 C LIG 1 -2.550 1.463 -0.402 0.00 0.00 +0.084 C ATOM 34 C LIG 1 -3.447 2.704 -0.196 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -4.914 2.462 -0.557 0.00 0.00 +0.110 C ATOM 36 O LIG 1 -7.259 1.719 0.738 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 O LIG 1 -1.300 1.942 -0.919 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 -0.629 1.270 -0.676 0.00 0.00 +0.210 HD ENDBRANCH 33 37 ENDBRANCH 27 33 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 7