REMARK Name = BDB045533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.225 0.170 -1.707 0.00 0.00 +0.272 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.289 0.240 -1.544 0.00 0.00 +0.303 C BRANCH 2 3 ATOM 3 O LIG 1 -0.673 -0.532 -0.404 0.00 0.00 -0.390 OA BRANCH 3 6 ATOM 4 C LIG 1 -1.541 -1.767 1.763 0.00 0.00 +0.069 C ATOM 5 C LIG 1 -2.485 -1.186 0.729 0.00 0.00 +0.084 C ATOM 6 N LIG 1 -2.073 -0.564 -0.339 0.00 0.00 -0.089 NA BRANCH 5 7 ATOM 7 C LIG 1 -3.955 -1.340 0.944 0.00 0.00 -0.000 A ATOM 8 C LIG 1 -4.825 -0.373 0.416 0.00 0.00 +0.018 A ATOM 9 C LIG 1 -6.216 -0.474 0.586 0.00 0.00 -0.017 A ATOM 10 C LIG 1 -6.714 -1.579 1.296 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -5.856 -2.553 1.812 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -4.478 -2.437 1.634 0.00 0.00 +0.010 A BRANCH 9 13 ATOM 13 C LIG 1 -7.124 0.548 0.038 0.00 0.00 -0.018 A ATOM 14 C LIG 1 -8.212 0.191 -0.776 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -9.074 1.160 -1.296 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -8.864 2.506 -1.009 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -7.792 2.883 -0.204 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -6.930 1.913 0.314 0.00 0.00 +0.008 A ENDBRANCH 9 13 ENDBRANCH 5 7 ENDBRANCH 3 6 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 O LIG 1 1.839 0.954 -0.678 0.00 0.00 -0.489 OA BRANCH 19 20 ATOM 20 C LIG 1 3.206 0.997 -0.660 0.00 0.00 +0.121 A ATOM 21 C LIG 1 4.061 0.366 -1.562 0.00 0.00 +0.046 A ATOM 22 C LIG 1 5.448 0.497 -1.426 0.00 0.00 +0.007 A ATOM 23 C LIG 1 5.997 1.264 -0.389 0.00 0.00 -0.042 A ATOM 24 C LIG 1 5.134 1.890 0.517 0.00 0.00 +0.007 A ATOM 25 C LIG 1 3.750 1.757 0.378 0.00 0.00 +0.046 A BRANCH 23 26 ATOM 26 C LIG 1 7.497 1.386 -0.239 0.00 0.00 +0.083 C BRANCH 26 27 ATOM 27 C LIG 1 8.111 0.237 0.494 0.00 0.00 +0.058 A ATOM 28 C LIG 1 8.801 -0.788 -0.027 0.00 0.00 +0.204 A ATOM 29 N LIG 1 9.272 -1.679 0.884 0.00 0.00 -0.287 N ATOM 30 H LIG 1 9.803 -2.509 0.675 0.00 0.00 +0.172 HD ATOM 31 C LIG 1 8.983 -1.397 2.198 0.00 0.00 +0.291 A ATOM 32 O LIG 1 9.308 -2.055 3.171 0.00 0.00 -0.260 OA ATOM 33 S LIG 1 8.058 0.107 2.243 0.00 0.00 -0.028 S BRANCH 28 34 ATOM 34 O LIG 1 9.051 -0.991 -1.345 0.00 0.00 -0.493 OA ATOM 35 H LIG 1 9.555 -1.817 -1.422 0.00 0.00 +0.294 HD ENDBRANCH 28 34 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 10