REMARK Name = BDB038898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.477 -0.789 0.192 0.00 0.00 +0.096 A ATOM 2 C LIG 1 -3.411 0.230 -0.032 0.00 0.00 +0.074 A ATOM 3 N LIG 1 -3.241 1.520 -0.488 0.00 0.00 -0.352 N ATOM 4 H LIG 1 -2.351 1.923 -0.747 0.00 0.00 +0.166 HD ATOM 5 C LIG 1 -4.442 2.185 -0.554 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -5.430 1.290 -0.146 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -6.773 1.725 -0.128 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -7.075 3.035 -0.515 0.00 0.00 +0.039 A ATOM 9 C LIG 1 -6.062 3.896 -0.914 0.00 0.00 +0.125 A ATOM 10 F LIG 1 -6.375 5.146 -1.282 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -4.726 3.499 -0.946 0.00 0.00 +0.064 A ATOM 12 C LIG 1 -4.781 0.054 0.171 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -5.241 -1.194 0.612 0.00 0.00 +0.045 A ATOM 14 CA LIG 1 -4.272 -2.167 0.798 0.00 0.00 +0.149 A ATOM 15 N LIG 1 -2.934 -2.003 0.597 0.00 0.00 -0.238 NA ENDROOT BRANCH 1 19 ATOM 16 C LIG 1 1.747 -0.369 -0.396 0.00 0.00 +0.051 A ATOM 17 C LIG 1 1.062 0.540 0.409 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -0.317 0.408 0.602 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -1.036 -0.638 -0.002 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -0.321 -1.563 -0.783 0.00 0.00 +0.012 A ATOM 21 C LIG 1 1.058 -1.434 -0.977 0.00 0.00 +0.025 A BRANCH 16 23 ATOM 22 C LIG 1 3.663 -0.159 -1.929 0.00 0.00 +0.157 C ATOM 23 N LIG 1 3.173 -0.214 -0.530 0.00 0.00 -0.206 N BRANCH 23 24 ATOM 24 S LIG 1 4.050 -1.286 0.498 0.00 0.00 +0.074 S ATOM 25 O LIG 1 4.117 -2.576 -0.160 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 3.554 -1.158 1.853 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 5.680 -0.574 0.482 0.00 0.00 +0.109 A ATOM 28 C LIG 1 6.737 -1.251 -0.131 0.00 0.00 +0.029 A ATOM 29 C LIG 1 8.008 -0.676 -0.131 0.00 0.00 +0.002 A ATOM 30 C LIG 1 8.216 0.561 0.483 0.00 0.00 +0.000 A ATOM 31 C LIG 1 7.158 1.227 1.104 0.00 0.00 +0.002 A ATOM 32 C LIG 1 5.884 0.660 1.109 0.00 0.00 +0.029 A ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 1 19 BRANCH 14 33 ATOM 33 C LIG 1 -4.671 -3.529 1.258 0.00 0.00 +0.355 C ATOM 34 O LIG 1 -5.815 -3.890 1.469 0.00 0.00 -0.243 OA BRANCH 33 35 ATOM 35 OXT LIG 1 -3.576 -4.315 1.409 0.00 0.00 -0.476 OA ATOM 36 HXT LIG 1 -2.774 -3.784 1.187 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 14 33 TORSDOF 6