REMARK Name = BDB010168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.748 -1.181 1.758 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.374 -1.130 1.553 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.493 -1.274 2.623 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.797 -1.181 2.232 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.762 -1.047 0.929 0.00 0.00 +0.202 A ATOM 6 N LIG 1 0.104 -1.480 3.888 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.229 -1.556 4.007 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.461 -0.971 0.470 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.148 -1.421 3.022 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.821 -0.957 0.080 0.00 0.00 -0.289 N ATOM 11 C LIG 1 3.976 -0.153 0.590 0.00 0.00 +0.132 C ATOM 12 C LIG 1 4.925 -1.014 1.472 0.00 0.00 +0.187 C ATOM 13 O LIG 1 5.331 -2.243 0.840 0.00 0.00 -0.376 OA ATOM 14 C LIG 1 4.178 -3.019 0.489 0.00 0.00 +0.179 C ATOM 15 C LIG 1 3.273 -2.255 -0.487 0.00 0.00 +0.136 C BRANCH 11 16 ATOM 16 C LIG 1 4.623 0.565 -0.596 0.00 0.00 -0.025 A ATOM 17 C LIG 1 3.910 1.604 -1.225 0.00 0.00 +0.005 A ATOM 18 C LIG 1 4.446 2.292 -2.314 0.00 0.00 +0.000 A ATOM 19 C LIG 1 5.706 1.954 -2.798 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.426 0.926 -2.195 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.889 0.235 -1.104 0.00 0.00 +0.005 A ENDBRANCH 11 16 ENDBRANCH 5 10 BRANCH 1 22 ATOM 22 N LIG 1 -2.677 -1.003 0.732 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -2.414 -0.204 0.165 0.00 0.00 +0.148 HD BRANCH 22 25 ATOM 24 C LIG 1 -4.597 -2.446 1.217 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -4.097 -1.000 1.115 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 -4.975 -0.263 0.091 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -4.809 -0.537 -1.430 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -5.184 0.942 -1.661 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -4.671 1.228 -0.234 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 7 30 ATOM 30 C LIG 1 -1.790 -1.806 5.382 0.00 0.00 +0.375 C ATOM 31 O LIG 1 -2.969 -1.890 5.686 0.00 0.00 -0.242 OA BRANCH 30 32 ATOM 32 O LIG 1 -0.840 -1.943 6.336 0.00 0.00 -0.475 OA ATOM 33 H LIG 1 -1.346 -2.099 7.159 0.00 0.00 +0.296 HD ENDBRANCH 30 32 ENDBRANCH 7 30 BRANCH 8 34 ATOM 34 C LIG 1 0.066 -0.786 -0.918 0.00 0.00 +0.160 C BRANCH 34 35 ATOM 35 C LIG 1 -0.407 0.614 -1.256 0.00 0.00 -0.028 A ATOM 36 C LIG 1 -0.089 1.746 -0.492 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -0.540 3.014 -0.871 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -1.313 3.184 -2.027 0.00 0.00 +0.055 A ATOM 39 C LIG 1 -1.606 2.060 -2.809 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -1.160 0.793 -2.428 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 -1.782 4.555 -2.447 0.00 0.00 +0.417 C ATOM 42 F LIG 1 -0.908 5.165 -3.293 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.948 5.409 -1.399 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.979 4.530 -3.098 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 10