REMARK Name = BDB056350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.943 0.187 0.239 0.00 0.00 +0.180 C ATOM 2 C LIG 1 1.811 1.496 -0.512 0.00 0.00 +0.108 C ATOM 3 C LIG 1 2.981 2.460 -0.268 0.00 0.00 +0.031 C ATOM 4 N LIG 1 0.497 2.082 -0.185 0.00 0.00 -0.263 N ATOM 5 C LIG 1 0.220 2.678 1.048 0.00 0.00 +0.241 C ATOM 6 O LIG 1 1.121 2.985 1.827 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.483 1.779 -1.149 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -0.714 0.456 -1.585 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -1.587 0.326 -2.687 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -2.225 1.420 -3.286 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -2.004 2.700 -2.810 0.00 0.00 +0.002 A ATOM 12 N LIG 1 -0.211 -0.738 -0.913 0.00 0.00 -0.262 N ATOM 13 C LIG 1 -1.125 2.881 -1.752 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.841 -0.866 0.000 0.00 0.00 +0.242 C ATOM 15 O LIG 1 0.976 -1.924 0.647 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 3.705 -0.921 -1.136 0.00 0.00 +0.230 C ATOM 17 N LIG 1 3.235 -0.493 0.089 0.00 0.00 -0.301 N ATOM 18 H LIG 1 3.501 -1.131 0.840 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 3.220 -0.564 -2.204 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 4.931 -1.862 -1.009 0.00 0.00 +0.137 C ATOM 21 C LIG 1 5.109 -2.671 -2.291 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 5.951 -3.413 0.586 0.00 0.00 +0.101 C ATOM 23 N LIG 1 4.737 -2.713 0.192 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 3.997 -3.394 0.002 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 -1.222 2.950 1.387 0.00 0.00 +0.261 C BRANCH 25 26 ATOM 26 S LIG 1 -1.511 2.921 3.139 0.00 0.00 -0.025 S ATOM 27 O LIG 1 -1.005 1.677 3.688 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -2.910 3.272 3.326 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 -0.567 4.269 3.822 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 12 30 ATOM 30 C LIG 1 -0.972 -2.000 -1.127 0.00 0.00 +0.171 C BRANCH 30 31 ATOM 31 C LIG 1 -2.390 -1.910 -0.633 0.00 0.00 +0.088 A ATOM 32 C LIG 1 -2.863 -1.544 0.660 0.00 0.00 +0.024 A ATOM 33 C LIG 1 -4.252 -1.576 0.556 0.00 0.00 +0.069 A ATOM 34 C LIG 1 -5.099 -1.240 1.622 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -4.501 -0.867 2.828 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.116 -0.842 2.963 0.00 0.00 +0.001 A ATOM 37 N LIG 1 -4.507 -1.980 -0.729 0.00 0.00 -0.266 N ATOM 38 C LIG 1 -5.808 -2.174 -1.323 0.00 0.00 +0.173 C ATOM 39 C LIG 1 -2.284 -1.180 1.889 0.00 0.00 +0.012 A ATOM 40 N LIG 1 -3.404 -2.188 -1.471 0.00 0.00 -0.174 NA ENDBRANCH 30 31 ENDBRANCH 12 30 TORSDOF 7