REMARK Name = BDB020480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.199 -0.623 0.882 0.00 0.00 +0.117 A ATOM 2 N LIG 1 -2.174 -1.964 0.616 0.00 0.00 -0.317 N ATOM 3 C LIG 1 -3.273 -2.852 0.280 0.00 0.00 +0.171 C ATOM 4 C LIG 1 -2.993 -4.280 0.758 0.00 0.00 +0.238 C ATOM 5 N LIG 1 -1.663 -4.641 0.972 0.00 0.00 -0.297 N ATOM 6 C LIG 1 -0.561 -3.821 0.487 0.00 0.00 +0.163 C ATOM 7 C LIG 1 -1.361 -6.029 1.276 0.00 0.00 +0.132 C ATOM 8 O LIG 1 -3.926 -5.072 0.910 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 -3.541 -2.866 -1.222 0.00 0.00 +0.041 C ATOM 10 C LIG 1 -0.882 -2.404 0.737 0.00 0.00 +0.064 A ATOM 11 C LIG 1 -0.160 -1.280 1.077 0.00 0.00 +0.094 A ATOM 12 N LIG 1 -0.986 -0.184 1.146 0.00 0.00 -0.232 NA ENDROOT BRANCH 11 13 ATOM 13 C LIG 1 1.270 -1.213 1.322 0.00 0.00 +0.011 A ATOM 14 C LIG 1 2.116 -0.350 0.567 0.00 0.00 +0.010 A ATOM 15 C LIG 1 3.495 -0.329 0.840 0.00 0.00 +0.072 A ATOM 16 N LIG 1 4.359 0.447 0.168 0.00 0.00 -0.246 NA ATOM 17 C LIG 1 3.905 1.276 -0.811 0.00 0.00 +0.083 A ATOM 18 C LIG 1 2.567 1.329 -1.179 0.00 0.00 +0.044 A ATOM 19 C LIG 1 3.998 -1.142 1.846 0.00 0.00 +0.028 A ATOM 20 C LIG 1 3.174 -1.975 2.602 0.00 0.00 +0.003 A ATOM 21 C LIG 1 1.678 0.506 -0.468 0.00 0.00 +0.022 A ATOM 22 C LIG 1 1.811 -2.008 2.342 0.00 0.00 +0.011 A BRANCH 17 23 ATOM 23 C LIG 1 4.953 2.080 -1.417 0.00 0.00 +0.038 A ATOM 24 C LIG 1 6.219 1.604 -1.700 0.00 0.00 +0.118 A ATOM 25 N LIG 1 6.918 2.651 -2.220 0.00 0.00 -0.274 N ATOM 26 C LIG 1 8.288 2.643 -2.669 0.00 0.00 +0.172 C ATOM 27 N LIG 1 6.207 3.790 -2.285 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 5.017 3.443 -1.784 0.00 0.00 +0.144 A ENDBRANCH 17 23 BRANCH 18 29 ATOM 29 C LIG 1 2.041 2.204 -2.273 0.00 0.00 +0.374 C ATOM 30 F LIG 1 1.989 3.517 -1.920 0.00 0.00 -0.204 F ATOM 31 F LIG 1 2.771 2.142 -3.421 0.00 0.00 -0.204 F ENDBRANCH 18 29 ENDBRANCH 11 13 BRANCH 1 38 ATOM 32 C LIG 1 -6.146 4.972 1.013 0.00 0.00 +0.129 C ATOM 33 N LIG 1 -5.132 3.950 1.048 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -4.217 4.218 1.381 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -5.116 2.966 0.091 0.00 0.00 +0.302 C ATOM 36 N LIG 1 -4.033 2.134 0.181 0.00 0.00 -0.284 N ATOM 37 C LIG 1 -3.230 1.747 1.335 0.00 0.00 +0.122 C ATOM 38 C LIG 1 -3.462 0.291 0.890 0.00 0.00 +0.090 C ATOM 39 C LIG 1 -3.863 0.849 -0.484 0.00 0.00 +0.122 C ATOM 40 O LIG 1 -5.986 2.836 -0.763 0.00 0.00 -0.253 OA ENDBRANCH 1 38 TORSDOF 4