REMARK Name = BDB059397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.916 -0.051 0.463 0.00 0.00 -0.228 N ATOM 2 H LIG 1 1.604 0.334 1.108 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 -0.337 -0.209 1.023 0.00 0.00 +0.259 C ATOM 4 O LIG 1 -0.509 0.004 2.220 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.480 -0.615 0.170 0.00 0.00 +0.041 A ATOM 6 C LIG 1 -2.740 -0.057 0.440 0.00 0.00 +0.021 A ATOM 7 C LIG 1 -3.872 -0.415 -0.313 0.00 0.00 -0.014 A ATOM 8 C LIG 1 -3.706 -1.359 -1.337 0.00 0.00 +0.047 A ATOM 9 C LIG 1 -2.458 -1.925 -1.584 0.00 0.00 +0.125 A ATOM 10 F LIG 1 -2.334 -2.837 -2.557 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.343 -1.569 -0.838 0.00 0.00 +0.051 A BRANCH 7 12 ATOM 12 C LIG 1 -5.191 0.179 -0.034 0.00 0.00 -0.018 A ATOM 13 C LIG 1 -5.357 1.573 0.039 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -6.609 2.137 0.303 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -7.716 1.316 0.499 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.574 -0.067 0.431 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -6.322 -0.630 0.167 0.00 0.00 +0.008 A ENDBRANCH 7 12 ENDBRANCH 3 5 BRANCH 1 18 ATOM 18 N LIG 1 1.078 0.298 -0.988 0.00 0.00 -0.108 NA ATOM 19 H LIG 1 0.899 1.266 -1.278 0.00 0.00 +0.172 HD BRANCH 18 20 ATOM 20 S LIG 1 2.348 -0.409 -1.873 0.00 0.00 +0.076 S ATOM 21 O LIG 1 2.142 -1.842 -1.851 0.00 0.00 -0.152 OA ATOM 22 O LIG 1 2.475 0.324 -3.112 0.00 0.00 -0.152 OA BRANCH 20 27 ATOM 23 C LIG 1 6.010 0.550 0.656 0.00 0.00 +0.123 A ATOM 24 C LIG 1 5.159 1.567 0.213 0.00 0.00 +0.086 A ATOM 25 C LIG 1 4.044 1.260 -0.560 0.00 0.00 +0.153 A ATOM 26 F LIG 1 3.230 2.253 -0.944 0.00 0.00 -0.203 F ATOM 27 C LIG 1 3.769 -0.058 -0.895 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.608 -1.085 -0.460 0.00 0.00 +0.035 A ATOM 29 C LIG 1 5.730 -0.777 0.318 0.00 0.00 +0.048 A BRANCH 23 31 ATOM 30 C LIG 1 7.984 -0.006 1.863 0.00 0.00 +0.277 C ATOM 31 O LIG 1 7.066 0.982 1.408 0.00 0.00 -0.495 OA ENDBRANCH 23 31 ENDBRANCH 20 27 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 6