REMARK Name = BDB027239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.074 -0.534 1.071 0.00 0.00 +0.071 A ATOM 2 N LIG 1 1.521 -1.707 0.695 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.366 -1.661 -0.012 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.331 -0.501 -0.367 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.252 0.708 0.047 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.462 0.679 0.769 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 5.800 -0.842 3.233 0.00 0.00 +0.155 A ATOM 8 C LIG 1 4.776 -1.774 3.410 0.00 0.00 +0.165 A ATOM 9 F LIG 1 4.936 -2.793 4.270 0.00 0.00 -0.202 F ATOM 10 C LIG 1 3.575 -1.679 2.710 0.00 0.00 +0.052 A ATOM 11 C LIG 1 3.348 -0.630 1.806 0.00 0.00 +0.003 A ATOM 12 C LIG 1 4.386 0.304 1.629 0.00 0.00 +0.014 A ATOM 13 C LIG 1 5.597 0.203 2.332 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 8.034 -0.185 3.729 0.00 0.00 +0.277 C ATOM 15 O LIG 1 6.929 -1.043 3.979 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -1.534 -0.520 -1.078 0.00 0.00 -0.327 N ATOM 17 C LIG 1 -2.762 -0.301 -0.276 0.00 0.00 +0.127 C ATOM 18 C LIG 1 -3.779 -1.483 -0.364 0.00 0.00 +0.038 C ATOM 19 C LIG 1 -4.119 -1.744 -1.857 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -3.020 -1.336 -2.846 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -1.624 -1.409 -2.246 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 -3.181 -2.706 0.230 0.00 0.00 -0.323 NA ATOM 23 H LIG 1 -2.934 -2.537 1.206 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -2.301 -2.920 -0.232 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 -5.047 -1.083 0.445 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 C LIG 1 -6.183 -2.064 0.358 0.00 0.00 +0.080 A ATOM 27 S LIG 1 -6.374 -3.300 1.540 0.00 0.00 -0.080 S ATOM 28 C LIG 1 -7.776 -3.848 0.724 0.00 0.00 +0.066 A ATOM 29 C LIG 1 -8.018 -3.049 -0.370 0.00 0.00 +0.119 A ATOM 30 N LIG 1 -7.116 -2.024 -0.572 0.00 0.00 -0.252 NA ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 31 ATOM 31 C LIG 1 -0.314 2.055 -0.332 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 0.278 2.545 -1.561 0.00 0.00 -0.310 N ATOM 33 C LIG 1 1.360 3.374 -1.663 0.00 0.00 +0.166 A ATOM 34 C LIG 1 1.511 3.591 -3.024 0.00 0.00 +0.147 A ATOM 35 C LIG 1 2.573 4.423 -3.416 0.00 0.00 +0.147 A ATOM 36 N LIG 1 3.353 4.971 -2.455 0.00 0.00 -0.219 NA ATOM 37 C LIG 1 3.088 4.668 -1.165 0.00 0.00 +0.225 A ATOM 38 N LIG 1 0.532 2.929 -3.740 0.00 0.00 -0.231 NA ATOM 39 N LIG 1 2.114 3.877 -0.670 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -0.187 2.309 -2.828 0.00 0.00 +0.202 A BRANCH 35 41 ATOM 41 N LIG 1 2.849 4.733 -4.741 0.00 0.00 -0.341 N ATOM 42 H LIG 1 2.061 4.584 -5.362 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 3.370 5.595 -4.835 0.00 0.00 +0.144 HD ENDBRANCH 35 41 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 9