REMARK Name = BDB064876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.749 0.160 -0.324 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.747 0.276 -0.481 0.00 0.00 +0.000 C ATOM 3 N LIG 1 -1.627 -0.704 0.095 0.00 0.00 +0.000 N ATOM 4 H LIG 1 -1.224 -1.421 0.739 0.00 0.00 +0.000 HD ATOM 5 O LIG 1 -1.221 1.254 -1.122 0.00 0.00 +0.000 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.040 -0.824 -0.274 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 B LIG 1 -3.945 -0.836 1.056 0.00 0.00 +0.000 B ATOM 8 O LIG 1 -4.167 0.438 1.736 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 -5.521 0.389 2.121 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -6.106 -0.997 1.626 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.221 -0.891 0.505 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.614 0.582 0.168 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -7.837 1.416 1.449 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -8.593 0.743 2.623 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -8.562 2.756 1.140 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -6.301 1.334 -0.054 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -5.519 0.498 3.662 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -6.289 1.597 1.468 0.00 0.00 +0.000 C ATOM 19 O LIG 1 -5.040 -1.788 1.178 0.00 0.00 +0.000 OA ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 -3.276 -2.018 -1.238 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 -2.522 -3.338 -0.917 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -3.018 -4.004 0.374 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -2.671 -4.318 -2.089 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.116 0.176 1.098 0.00 0.00 +0.000 N ATOM 25 H LIG 1 0.460 -0.243 1.798 0.00 0.00 +0.000 HD ATOM 26 C LIG 1 2.459 0.437 1.545 0.00 0.00 +0.000 C ATOM 27 O LIG 1 2.842 -0.021 2.658 0.00 0.00 +0.000 OA BRANCH 26 28 ATOM 28 C LIG 1 3.409 1.214 0.728 0.00 0.00 +0.000 A ATOM 29 C LIG 1 3.108 2.528 0.333 0.00 0.00 +0.000 A ATOM 30 F LIG 1 1.946 3.115 0.715 0.00 0.00 +0.000 F ATOM 31 C LIG 1 4.021 3.252 -0.441 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.232 2.672 -0.826 0.00 0.00 +0.000 A ATOM 33 C LIG 1 5.544 1.359 -0.439 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.637 0.643 0.362 0.00 0.00 +0.000 A BRANCH 33 35 ATOM 35 C LIG 1 6.863 0.743 -0.832 0.00 0.00 +0.000 C BRANCH 35 36 ATOM 36 C LIG 1 7.982 1.074 0.135 0.00 0.00 +0.000 A ATOM 37 C LIG 1 9.294 0.578 -0.046 0.00 0.00 +0.000 A ATOM 38 C LIG 1 10.291 0.934 0.896 0.00 0.00 +0.000 A ATOM 39 C LIG 1 11.606 0.457 0.733 0.00 0.00 +0.000 A ATOM 40 C LIG 1 11.929 -0.366 -0.347 0.00 0.00 +0.000 A ATOM 41 C LIG 1 10.951 -0.723 -1.274 0.00 0.00 +0.000 A ATOM 42 C LIG 1 9.943 1.765 1.973 0.00 0.00 +0.000 A ATOM 43 O LIG 1 10.801 2.100 2.836 0.00 0.00 +0.000 OA ATOM 44 N LIG 1 8.666 2.212 2.089 0.00 0.00 +0.000 N ATOM 45 H LIG 1 8.405 2.832 2.889 0.00 0.00 +0.000 HD ATOM 46 C LIG 1 9.642 -0.255 -1.131 0.00 0.00 +0.000 A ATOM 47 N LIG 1 7.728 1.878 1.204 0.00 0.00 +0.000 NA ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 48 ATOM 48 C LIG 1 1.290 -1.119 -1.001 0.00 0.00 +0.000 C BRANCH 48 49 ATOM 49 C LIG 1 1.126 -1.098 -2.527 0.00 0.00 +0.000 C BRANCH 49 51 ATOM 50 C LIG 1 1.295 0.292 -4.839 0.00 0.00 +0.000 C ATOM 51 S LIG 1 2.248 0.133 -3.290 0.00 0.00 +0.000 S ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 12