REMARK Name = BDB040835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.255 0.406 -0.711 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.916 -0.360 -1.810 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.649 -0.932 -2.590 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.452 -0.416 -1.858 0.00 0.00 +0.045 A ATOM 5 C LIG 1 2.952 0.241 -0.732 0.00 0.00 -0.004 A ATOM 6 C LIG 1 1.583 0.325 -0.526 0.00 0.00 +0.016 A ATOM 7 C LIG 1 0.743 -0.238 -1.497 0.00 0.00 +0.053 A ATOM 8 C LIG 1 1.277 -0.896 -2.616 0.00 0.00 +0.125 A ATOM 9 F LIG 1 0.441 -1.426 -3.519 0.00 0.00 -0.205 F ATOM 10 C LIG 1 2.646 -1.003 -2.812 0.00 0.00 +0.051 A ATOM 11 C LIG 1 4.088 0.762 0.085 0.00 0.00 +0.145 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 9.838 -1.549 -1.740 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 8.890 -0.895 -1.308 0.00 0.00 +0.219 C ATOM 14 N LIG 1 8.248 -1.280 -0.160 0.00 0.00 -0.255 N ATOM 15 H LIG 1 8.557 -2.160 0.228 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.109 -0.753 0.390 0.00 0.00 +0.240 C ATOM 17 O LIG 1 6.505 -1.356 1.281 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.604 0.573 -0.180 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.601 1.264 -1.109 0.00 0.00 +0.041 C ATOM 20 C LIG 1 8.368 0.325 -2.023 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 6 21 ATOM 21 S LIG 1 0.872 1.163 0.869 0.00 0.00 -0.125 S BRANCH 21 22 ATOM 22 C LIG 1 1.112 -0.088 2.183 0.00 0.00 +0.074 C BRANCH 22 23 ATOM 23 C LIG 1 0.282 -1.366 2.044 0.00 0.00 +0.012 C BRANCH 23 24 ATOM 24 C LIG 1 -1.174 -1.272 2.520 0.00 0.00 +0.016 C BRANCH 24 25 ATOM 25 C LIG 1 -2.096 -0.483 1.587 0.00 0.00 +0.081 C BRANCH 25 26 ATOM 26 N LIG 1 -3.481 -0.619 2.036 0.00 0.00 -0.311 NA ATOM 27 H LIG 1 -3.698 -1.603 2.193 0.00 0.00 +0.122 HD BRANCH 26 28 ATOM 28 C LIG 1 -4.503 -0.036 1.151 0.00 0.00 +0.020 C ATOM 29 C LIG 1 -5.844 -0.080 1.936 0.00 0.00 +0.025 C ATOM 30 C LIG 1 -6.995 0.487 1.088 0.00 0.00 -0.009 C ATOM 31 C LIG 1 -6.680 1.944 0.714 0.00 0.00 +0.007 C ATOM 32 C LIG 1 -5.370 2.008 -0.086 0.00 0.00 -0.009 C ATOM 33 C LIG 1 -5.513 1.165 -1.364 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -5.829 -0.296 -1.001 0.00 0.00 -0.009 C ATOM 35 C LIG 1 -7.136 -0.347 -0.196 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -4.221 1.441 0.769 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -4.682 -0.867 -0.147 0.00 0.00 +0.025 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 8