REMARK Name = BDB029890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.234 0.900 -0.335 0.00 0.00 -0.228 N ATOM 2 H LIG 1 -0.260 1.900 -0.554 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 -1.383 0.248 0.075 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -1.329 -0.818 0.688 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.691 0.883 -0.235 0.00 0.00 +0.074 A ATOM 6 C LIG 1 -2.796 2.101 -0.910 0.00 0.00 +0.138 A ATOM 7 F LIG 1 -1.692 2.755 -1.308 0.00 0.00 -0.204 F ATOM 8 C LIG 1 -4.042 2.671 -1.185 0.00 0.00 -0.014 A ATOM 9 C LIG 1 -4.137 3.966 -1.933 0.00 0.00 +0.047 C ATOM 10 C LIG 1 -5.200 1.986 -0.789 0.00 0.00 +0.016 A ATOM 11 C LIG 1 -5.126 0.761 -0.105 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -3.862 0.220 0.167 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 -6.356 0.093 0.293 0.00 0.00 +0.089 A ATOM 14 N LIG 1 -7.606 0.550 -0.066 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 -8.460 -0.292 0.472 0.00 0.00 +0.200 A ATOM 16 N LIG 1 -7.816 -1.276 1.164 0.00 0.00 -0.334 N ATOM 17 C LIG 1 -6.471 -1.046 1.063 0.00 0.00 +0.115 A BRANCH 16 18 ATOM 18 C LIG 1 -8.452 -2.353 1.899 0.00 0.00 +0.150 C BRANCH 18 19 ATOM 19 C LIG 1 -8.966 -3.457 0.982 0.00 0.00 +0.177 C BRANCH 19 20 ATOM 20 O LIG 1 -10.187 -3.054 0.366 0.00 0.00 -0.393 OA ATOM 21 H LIG 1 -10.434 -3.751 -0.268 0.00 0.00 +0.209 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 22 ATOM 22 N LIG 1 1.071 0.410 0.310 0.00 0.00 -0.112 NA ATOM 23 H LIG 1 0.874 -0.426 0.885 0.00 0.00 +0.171 HD BRANCH 22 24 ATOM 24 S LIG 1 1.842 1.588 1.277 0.00 0.00 +0.045 S ATOM 25 O LIG 1 1.390 2.876 0.791 0.00 0.00 -0.157 OA ATOM 26 O LIG 1 1.661 1.193 2.655 0.00 0.00 -0.157 OA BRANCH 24 27 ATOM 27 C LIG 1 3.553 1.373 0.798 0.00 0.00 +0.191 C BRANCH 27 31 ATOM 28 C LIG 1 7.658 -0.359 -0.151 0.00 0.00 +0.241 C ATOM 29 N LIG 1 6.281 -0.400 0.101 0.00 0.00 -0.299 N ATOM 30 C LIG 1 5.816 0.349 1.272 0.00 0.00 +0.113 C ATOM 31 C LIG 1 4.306 0.266 1.548 0.00 0.00 +0.029 C ATOM 32 C LIG 1 3.839 -1.159 1.254 0.00 0.00 +0.008 C ATOM 33 C LIG 1 4.104 -1.592 -0.185 0.00 0.00 +0.019 C ATOM 34 C LIG 1 5.288 -0.891 -0.849 0.00 0.00 +0.108 C ATOM 35 O LIG 1 8.430 0.208 0.625 0.00 0.00 -0.273 OA BRANCH 28 36 ATOM 36 C LIG 1 8.164 -1.050 -1.436 0.00 0.00 +0.255 C BRANCH 36 38 ATOM 37 C LIG 1 10.049 0.235 -2.070 0.00 0.00 +0.194 C ATOM 38 O LIG 1 9.564 -1.042 -1.678 0.00 0.00 -0.374 OA ENDBRANCH 36 38 ENDBRANCH 28 36 ENDBRANCH 27 31 ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 11