REMARK Name = BDB010845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.755 0.066 0.832 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -1.071 1.274 0.683 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -1.431 2.362 1.469 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.720 3.475 1.151 0.00 0.00 -0.212 NA ATOM 5 C LIG 1 0.075 3.116 0.166 0.00 0.00 +0.125 A ATOM 6 N LIG 1 -2.398 2.342 2.398 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -3.004 1.160 2.472 0.00 0.00 +0.203 A ATOM 8 N LIG 1 -0.058 1.769 -0.117 0.00 0.00 -0.323 N ATOM 9 N LIG 1 -2.747 0.047 1.748 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -4.105 1.021 3.451 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.757 -0.151 3.532 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.587 -0.975 2.982 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.693 -0.014 4.478 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.486 -0.873 4.830 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.612 1.258 4.988 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.549 1.910 4.280 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 C LIG 1 0.941 4.185 -0.619 0.00 0.00 +0.071 C ATOM 18 C LIG 1 0.329 4.771 -1.878 0.00 0.00 +0.022 C ATOM 19 C LIG 1 0.403 5.607 -0.639 0.00 0.00 +0.022 C BRANCH 17 20 ATOM 20 C LIG 1 2.504 4.059 -0.475 0.00 0.00 +0.062 A ATOM 21 N LIG 1 3.099 3.988 0.769 0.00 0.00 -0.251 NA ATOM 22 C LIG 1 4.402 3.901 0.628 0.00 0.00 +0.156 A ATOM 23 S LIG 1 4.987 3.870 -0.984 0.00 0.00 -0.084 S ATOM 24 C LIG 1 3.372 4.004 -1.548 0.00 0.00 +0.071 A ENDBRANCH 17 20 ENDBRANCH 5 17 BRANCH 1 25 ATOM 25 N LIG 1 -1.493 -1.073 0.087 0.00 0.00 -0.324 N ATOM 26 H LIG 1 -0.535 -1.155 -0.217 0.00 0.00 +0.148 HD BRANCH 25 28 ATOM 27 C LIG 1 -1.309 -2.937 1.671 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -2.090 -2.348 0.493 0.00 0.00 +0.072 C BRANCH 28 29 ATOM 29 C LIG 1 -2.023 -3.323 -0.697 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -2.880 -2.949 -1.940 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -3.984 -3.873 -1.395 0.00 0.00 +0.001 C ATOM 32 C LIG 1 -2.890 -4.611 -0.601 0.00 0.00 +0.005 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 8 33 ATOM 33 C LIG 1 0.647 1.079 -1.182 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 2.051 0.555 -0.809 0.00 0.00 +0.009 C ATOM 35 C LIG 1 2.795 0.153 -2.100 0.00 0.00 +0.005 C ATOM 36 C LIG 1 3.956 -0.789 -1.808 0.00 0.00 +0.003 C ATOM 37 C LIG 1 3.459 -2.124 -1.226 0.00 0.00 -0.014 C ATOM 38 C LIG 1 4.568 -2.790 -0.411 0.00 0.00 +0.007 C ATOM 39 C LIG 1 2.170 -1.960 -0.399 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.069 -0.577 0.238 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 8