REMARK Name = BDB005903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.722 1.709 1.480 0.00 0.00 +0.140 A ATOM 2 N LIG 1 0.575 0.827 0.409 0.00 0.00 -0.321 N ATOM 3 C LIG 1 1.650 -0.055 0.443 0.00 0.00 +0.096 A ATOM 4 C LIG 1 2.238 0.205 1.684 0.00 0.00 +0.094 A ATOM 5 C LIG 1 3.294 -0.566 2.165 0.00 0.00 +0.061 A ATOM 6 C LIG 1 3.716 -1.572 1.325 0.00 0.00 +0.112 A ATOM 7 N LIG 1 3.206 -1.815 0.093 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 2.188 -1.049 -0.389 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.663 1.279 2.295 0.00 0.00 -0.229 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 4.815 -2.462 1.734 0.00 0.00 +0.201 A ATOM 11 N LIG 1 5.237 -3.408 0.885 0.00 0.00 -0.270 N ATOM 12 H LIG 1 4.885 -3.591 -0.039 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 6.230 -4.064 1.499 0.00 0.00 +0.440 A ATOM 14 O LIG 1 6.868 -4.997 1.040 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 6.413 -3.507 2.743 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 5.453 -2.447 2.856 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.862 -1.305 -1.779 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.224 -2.486 -2.183 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.981 -2.716 -3.533 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.171 -4.141 -4.041 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.404 -1.771 -4.453 0.00 0.00 +0.130 A ATOM 22 N LIG 1 2.052 -0.632 -4.112 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 2.280 -0.438 -2.790 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.125 2.940 1.713 0.00 0.00 +0.181 C ATOM 25 C LIG 1 0.452 3.809 2.830 0.00 0.00 +0.046 C BRANCH 24 26 ATOM 26 O LIG 1 -0.138 3.662 0.475 0.00 0.00 -0.369 OA BRANCH 26 28 ATOM 27 C LIG 1 -1.162 5.226 -1.004 0.00 0.00 +0.034 C ATOM 28 C LIG 1 -1.209 4.598 0.375 0.00 0.00 +0.157 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 29 ATOM 29 C LIG 1 -0.631 0.789 -0.433 0.00 0.00 +0.089 C ATOM 30 C LIG 1 -0.363 1.311 -1.846 0.00 0.00 +0.031 C BRANCH 29 31 ATOM 31 C LIG 1 -1.407 -0.565 -0.366 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -2.711 -0.559 -1.201 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -3.934 -0.195 -0.365 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -4.179 -1.205 0.770 0.00 0.00 -0.014 C ATOM 35 C LIG 1 -5.234 -2.241 0.380 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -2.886 -1.908 1.215 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -1.686 -0.976 1.101 0.00 0.00 +0.006 C ENDBRANCH 29 31 ENDBRANCH 2 29 TORSDOF 7