REMARK Name = BDB043143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.341 -2.106 0.335 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.719 -1.048 0.699 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.959 -1.273 0.130 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.167 -2.216 -0.174 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.490 -0.094 1.443 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.127 -0.462 0.481 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -3.988 -0.248 -0.788 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.721 1.115 -0.830 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.042 1.140 -0.035 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -7.280 1.195 -0.925 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.263 2.409 -1.849 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.875 2.736 -2.398 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.924 1.551 -2.296 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.915 -1.108 1.660 0.00 0.00 +0.154 C BRANCH 14 15 ATOM 15 O LIG 1 -3.387 -2.424 1.940 0.00 0.00 -0.388 OA ATOM 16 H LIG 1 -3.369 -2.538 2.915 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.875 -0.191 2.905 0.00 0.00 +0.158 C BRANCH 17 18 ATOM 18 N LIG 1 -4.878 -0.575 3.910 0.00 0.00 -0.313 N ATOM 19 C LIG 1 -4.583 -1.623 4.782 0.00 0.00 +0.251 A ATOM 20 O LIG 1 -3.547 -2.284 4.726 0.00 0.00 -0.268 OA ATOM 21 C LIG 1 -5.618 -1.953 5.796 0.00 0.00 +0.070 A ATOM 22 C LIG 1 -6.788 -1.301 5.791 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -7.048 -0.267 4.820 0.00 0.00 +0.018 A ATOM 24 C LIG 1 -6.102 0.075 3.937 0.00 0.00 +0.089 A ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 N LIG 1 1.675 -1.525 0.419 0.00 0.00 -0.300 N ATOM 26 H LIG 1 2.046 -1.415 1.356 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.187 -0.747 -0.599 0.00 0.00 +0.255 C ATOM 28 O LIG 1 1.609 -0.593 -1.673 0.00 0.00 -0.272 OA BRANCH 27 29 ATOM 29 C LIG 1 3.536 -0.090 -0.259 0.00 0.00 +0.267 C BRANCH 29 30 ATOM 30 C LIG 1 3.266 1.151 0.606 0.00 0.00 +0.089 C BRANCH 30 31 ATOM 31 C LIG 1 4.495 1.565 1.386 0.00 0.00 -0.043 A ATOM 32 C LIG 1 4.690 1.106 2.696 0.00 0.00 +0.004 A ATOM 33 C LIG 1 5.842 1.459 3.403 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.805 2.274 2.809 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.622 2.731 1.506 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.472 2.378 0.797 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 O LIG 1 4.241 0.317 -1.437 0.00 0.00 -0.437 OA BRANCH 37 38 ATOM 38 C LIG 1 4.740 -0.709 -2.175 0.00 0.00 +0.404 C ATOM 39 N LIG 1 5.393 -0.277 -3.321 0.00 0.00 -0.267 N ATOM 40 C LIG 1 5.356 1.105 -3.781 0.00 0.00 +0.112 C ATOM 41 C LIG 1 6.666 1.541 -4.440 0.00 0.00 +0.037 C ATOM 42 C LIG 1 7.459 0.379 -5.050 0.00 0.00 +0.054 C ATOM 43 C LIG 1 6.522 -0.739 -5.497 0.00 0.00 +0.037 C ATOM 44 C LIG 1 5.786 -1.298 -4.283 0.00 0.00 +0.112 C ATOM 45 O LIG 1 4.641 -1.890 -1.858 0.00 0.00 -0.226 OA BRANCH 42 46 ATOM 46 N LIG 1 8.282 0.859 -6.163 0.00 0.00 -0.327 NA ATOM 47 H LIG 1 8.965 1.531 -5.810 0.00 0.00 +0.118 HD ATOM 48 H LIG 1 8.817 0.082 -6.548 0.00 0.00 +0.118 HD ENDBRANCH 42 46 ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 49 ATOM 49 C LIG 1 0.206 -3.361 1.211 0.00 0.00 +0.100 C BRANCH 49 51 ATOM 50 C LIG 1 -0.458 -2.693 3.838 0.00 0.00 +0.084 C ATOM 51 S LIG 1 0.979 -3.225 2.875 0.00 0.00 -0.162 S ENDBRANCH 49 51 ENDBRANCH 1 49 TORSDOF 17