REMARK Name = BDB001571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.776 0.662 -0.092 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.340 -0.451 -0.785 0.00 0.00 -0.288 N ATOM 3 C LIG 1 1.081 -0.796 -0.778 0.00 0.00 +0.165 C ATOM 4 C LIG 1 1.127 -2.244 -1.305 0.00 0.00 +0.017 C ATOM 5 C LIG 1 1.041 -3.261 -0.167 0.00 0.00 +0.010 C ATOM 6 C LIG 1 -0.102 -2.308 -2.221 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -1.126 -1.420 -1.527 0.00 0.00 +0.109 C ATOM 8 O LIG 1 0.047 1.404 0.455 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 1.870 0.121 -1.745 0.00 0.00 +0.239 C ATOM 10 N LIG 1 3.228 0.252 -1.611 0.00 0.00 -0.269 N ATOM 11 H LIG 1 3.668 0.672 -2.424 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 1.351 0.591 -2.766 0.00 0.00 -0.273 OA BRANCH 10 13 ATOM 13 C LIG 1 3.975 0.245 -0.442 0.00 0.00 +0.129 A ATOM 14 N LIG 1 5.375 0.161 -0.415 0.00 0.00 -0.218 N ATOM 15 N LIG 1 5.859 0.428 0.829 0.00 0.00 -0.170 NA ATOM 16 C LIG 1 4.784 0.562 1.605 0.00 0.00 +0.062 A ATOM 17 C LIG 1 4.935 0.847 3.052 0.00 0.00 +0.067 C ATOM 18 C LIG 1 3.591 0.459 0.866 0.00 0.00 +0.068 A BRANCH 14 19 ATOM 19 C LIG 1 6.291 -0.187 -1.457 0.00 0.00 +0.067 A ATOM 20 C LIG 1 7.655 0.103 -1.286 0.00 0.00 +0.028 A ATOM 21 C LIG 1 8.580 -0.219 -2.282 0.00 0.00 +0.002 A ATOM 22 C LIG 1 8.156 -0.845 -3.451 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.810 -1.161 -3.620 0.00 0.00 +0.002 A ATOM 24 C LIG 1 5.879 -0.842 -2.626 0.00 0.00 +0.028 A ENDBRANCH 14 19 ENDBRANCH 10 13 ENDBRANCH 3 9 BRANCH 1 25 ATOM 25 C LIG 1 -2.285 1.042 -0.176 0.00 0.00 +0.162 C BRANCH 25 26 ATOM 26 C LIG 1 -2.627 2.354 0.584 0.00 0.00 +0.018 C ATOM 27 C LIG 1 -2.593 2.241 2.118 0.00 0.00 +0.006 C ATOM 28 C LIG 1 -2.870 3.590 2.781 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -4.205 4.171 2.324 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -4.287 4.263 0.804 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -3.988 2.922 0.136 0.00 0.00 +0.006 C ENDBRANCH 25 26 BRANCH 25 33 ATOM 32 C LIG 1 -3.251 -0.835 1.183 0.00 0.00 +0.230 C ATOM 33 N LIG 1 -3.235 -0.041 0.057 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -4.102 -0.063 -0.475 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -2.337 -0.871 2.001 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -4.560 -1.652 1.333 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -4.259 -2.997 1.991 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 -6.617 -2.135 0.109 0.00 0.00 +0.101 C ATOM 39 N LIG 1 -5.202 -1.801 -0.001 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -4.721 -2.543 -0.513 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 25 33 ENDBRANCH 1 25 TORSDOF 8