REMARK Name = BDB033858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.349 0.623 -0.584 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.895 0.446 0.369 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.464 0.252 0.511 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.850 0.366 1.445 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.418 0.698 -0.718 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.707 0.405 1.679 0.00 0.00 +0.162 C BRANCH 6 7 ATOM 7 C LIG 1 1.569 1.759 2.403 0.00 0.00 +0.018 C ATOM 8 C LIG 1 2.129 2.958 1.623 0.00 0.00 +0.006 C ATOM 9 C LIG 1 2.372 3.998 2.704 0.00 0.00 +0.000 C ATOM 10 C LIG 1 2.971 3.181 3.835 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.241 1.838 3.786 0.00 0.00 +0.006 C ENDBRANCH 6 7 BRANCH 6 13 ATOM 12 C LIG 1 3.849 -0.813 2.053 0.00 0.00 +0.234 C ATOM 13 N LIG 1 3.088 0.077 1.331 0.00 0.00 -0.302 N ATOM 14 H LIG 1 3.404 0.398 0.417 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.431 -1.334 3.087 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 5.285 -1.052 1.516 0.00 0.00 +0.163 C BRANCH 16 18 ATOM 17 C LIG 1 6.118 -2.900 2.989 0.00 0.00 +0.213 C ATOM 18 N LIG 1 6.110 -1.566 2.621 0.00 0.00 -0.304 N ATOM 19 H LIG 1 6.226 -0.916 3.390 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 5.689 -3.811 2.290 0.00 0.00 -0.276 OA BRANCH 17 22 ATOM 21 C LIG 1 6.661 -4.563 4.809 0.00 0.00 +0.013 C ATOM 22 C LIG 1 6.764 -3.121 4.345 0.00 0.00 +0.092 C ENDBRANCH 17 22 ENDBRANCH 16 18 BRANCH 16 23 ATOM 23 C LIG 1 5.320 -1.911 0.239 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C LIG 1 5.005 -1.144 -1.028 0.00 0.00 -0.045 A ATOM 25 C LIG 1 5.900 -0.187 -1.531 0.00 0.00 +0.012 A ATOM 26 C LIG 1 5.599 0.552 -2.689 0.00 0.00 -0.018 A ATOM 27 C LIG 1 4.377 0.322 -3.358 0.00 0.00 -0.018 A ATOM 28 C LIG 1 4.066 1.068 -4.505 0.00 0.00 +0.008 A ATOM 29 C LIG 1 4.953 2.032 -4.993 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.164 2.249 -4.345 0.00 0.00 +0.001 A ATOM 31 C LIG 1 3.498 -0.653 -2.864 0.00 0.00 +0.009 A ATOM 32 C LIG 1 6.486 1.516 -3.200 0.00 0.00 +0.008 A ATOM 33 C LIG 1 3.811 -1.381 -1.715 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 12 16 ENDBRANCH 6 13 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 34 ATOM 34 C LIG 1 -1.699 2.112 -0.392 0.00 0.00 +0.234 C ATOM 35 N LIG 1 -1.940 2.795 -1.562 0.00 0.00 -0.303 N ATOM 36 H LIG 1 -1.668 2.375 -2.442 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 -1.802 2.620 0.723 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 C LIG 1 -2.239 4.217 -1.565 0.00 0.00 +0.134 C BRANCH 38 39 ATOM 39 C LIG 1 -1.659 4.839 -2.832 0.00 0.00 -0.023 A ATOM 40 C LIG 1 -2.357 4.843 -4.053 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -1.776 5.381 -5.204 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -0.492 5.908 -5.143 0.00 0.00 +0.123 A ATOM 43 F LIG 1 0.063 6.425 -6.247 0.00 0.00 -0.205 F ATOM 44 C LIG 1 0.226 5.904 -3.954 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -0.352 5.367 -2.802 0.00 0.00 +0.008 A ENDBRANCH 38 39 BRANCH 38 46 ATOM 46 C LIG 1 -3.723 4.515 -1.348 0.00 0.00 -0.023 A ATOM 47 C LIG 1 -4.733 3.574 -1.625 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -6.077 3.890 -1.411 0.00 0.00 +0.038 A ATOM 49 C LIG 1 -6.421 5.147 -0.929 0.00 0.00 +0.123 A ATOM 50 F LIG 1 -7.711 5.447 -0.726 0.00 0.00 -0.205 F ATOM 51 C LIG 1 -5.446 6.097 -0.654 0.00 0.00 +0.038 A ATOM 52 C LIG 1 -4.101 5.784 -0.866 0.00 0.00 +0.008 A ENDBRANCH 38 46 ENDBRANCH 35 38 ENDBRANCH 1 34 BRANCH 1 53 ATOM 53 C LIG 1 -2.641 -0.200 -0.597 0.00 0.00 +0.032 C BRANCH 53 54 ATOM 54 C LIG 1 -2.376 -1.684 -0.868 0.00 0.00 +0.003 C BRANCH 54 55 ATOM 55 C LIG 1 -3.652 -2.490 -1.147 0.00 0.00 +0.015 C BRANCH 55 56 ATOM 56 C LIG 1 -4.699 -2.490 -0.026 0.00 0.00 +0.081 C BRANCH 56 57 ATOM 57 N LIG 1 -4.159 -2.920 1.263 0.00 0.00 -0.313 NA ATOM 58 H LIG 1 -4.555 -2.328 1.996 0.00 0.00 +0.122 HD BRANCH 57 59 ATOM 59 C LIG 1 -4.400 -4.327 1.637 0.00 0.00 +0.056 C ATOM 60 C LIG 1 -3.925 -5.359 0.608 0.00 0.00 +0.034 C ATOM 61 C LIG 1 -4.192 -6.782 1.102 0.00 0.00 +0.085 C ATOM 62 N LIG 1 -5.592 -7.030 1.473 0.00 0.00 -0.305 NA ATOM 63 C LIG 1 -6.472 -7.109 0.310 0.00 0.00 +0.104 C ATOM 64 C LIG 1 -6.061 -6.049 2.459 0.00 0.00 +0.085 C ATOM 65 C LIG 1 -5.860 -4.589 2.044 0.00 0.00 +0.034 C ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 19