REMARK Name = BDB005846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.454 -0.293 0.542 0.00 0.00 +0.140 A ATOM 2 N LIG 1 -0.428 0.325 -0.156 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -0.443 1.676 0.160 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -1.447 1.779 1.121 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -1.738 2.998 1.728 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.970 4.063 1.307 0.00 0.00 +0.112 A ATOM 7 N LIG 1 0.005 3.996 0.363 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 0.280 2.809 -0.240 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.052 0.576 1.334 0.00 0.00 -0.229 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.185 5.399 1.886 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.444 6.427 1.452 0.00 0.00 -0.270 N ATOM 12 H LIG 1 0.273 6.399 0.746 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -0.841 7.508 2.134 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -0.397 8.638 2.014 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -1.841 7.130 2.999 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -2.037 5.724 2.801 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.299 2.859 -1.273 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.973 2.833 -2.636 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.983 2.900 -3.591 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.605 2.845 -5.263 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 3.296 3.002 -3.160 0.00 0.00 +0.130 A ATOM 22 N LIG 1 3.655 3.047 -1.856 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 2.649 2.994 -0.949 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.834 -1.752 0.403 0.00 0.00 +0.187 C BRANCH 24 25 ATOM 25 C LIG 1 -2.811 -1.961 -0.775 0.00 0.00 +0.030 C ATOM 26 C LIG 1 -3.118 -3.449 -0.987 0.00 0.00 +0.034 C ATOM 27 C LIG 1 -4.012 -3.657 -2.211 0.00 0.00 +0.160 C ATOM 28 O LIG 1 -4.779 -2.499 -2.545 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 -5.284 -1.839 -1.389 0.00 0.00 +0.160 C ATOM 30 C LIG 1 -4.140 -1.192 -0.614 0.00 0.00 +0.034 C ENDBRANCH 24 25 BRANCH 24 31 ATOM 31 O LIG 1 -2.468 -2.206 1.609 0.00 0.00 -0.369 OA BRANCH 31 33 ATOM 32 C LIG 1 -2.355 -2.905 3.883 0.00 0.00 +0.034 C ATOM 33 C LIG 1 -1.563 -2.404 2.692 0.00 0.00 +0.157 C ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 1 24 BRANCH 2 34 ATOM 34 C LIG 1 0.498 -0.343 -1.058 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 1.894 -0.586 -0.456 0.00 0.00 +0.009 C ATOM 36 C LIG 1 2.877 -0.981 -1.569 0.00 0.00 +0.005 C ATOM 37 C LIG 1 4.278 -1.245 -1.021 0.00 0.00 +0.003 C ATOM 38 C LIG 1 4.262 -2.311 0.081 0.00 0.00 -0.014 C ATOM 39 C LIG 1 5.664 -2.520 0.650 0.00 0.00 +0.007 C ATOM 40 C LIG 1 3.279 -1.927 1.193 0.00 0.00 +0.003 C ATOM 41 C LIG 1 1.878 -1.660 0.643 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 8