REMARK Name = BDB061302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.263 -1.102 -0.641 0.00 0.00 +0.215 C ATOM 2 N LIG 1 2.215 -0.564 -1.482 0.00 0.00 -0.303 N ATOM 3 H LIG 1 1.971 0.223 -2.071 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.480 -2.046 0.106 0.00 0.00 -0.276 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 3.592 -1.061 -1.536 0.00 0.00 +0.164 C BRANCH 5 6 ATOM 6 C LIG 1 4.686 -0.092 -0.941 0.00 0.00 +0.237 C ATOM 7 N LIG 1 4.422 0.671 0.189 0.00 0.00 -0.286 N ATOM 8 C LIG 1 5.518 1.371 0.894 0.00 0.00 +0.164 C ATOM 9 C LIG 1 4.818 2.359 1.839 0.00 0.00 +0.065 C ATOM 10 C LIG 1 3.517 2.665 1.129 0.00 0.00 +0.134 C ATOM 11 C LIG 1 3.151 1.327 0.483 0.00 0.00 +0.140 C ATOM 12 O LIG 1 5.860 -0.169 -1.331 0.00 0.00 -0.274 OA BRANCH 8 13 ATOM 13 C LIG 1 6.476 0.473 1.723 0.00 0.00 +0.234 C ATOM 14 N LIG 1 6.971 -0.623 1.056 0.00 0.00 -0.310 N ATOM 15 H LIG 1 6.813 -0.648 0.049 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 6.856 0.782 2.853 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 8.034 -1.437 1.587 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 C LIG 1 9.380 -0.886 1.193 0.00 0.00 -0.030 A ATOM 19 C LIG 1 9.815 -0.959 -0.139 0.00 0.00 +0.006 A ATOM 20 C LIG 1 11.044 -0.410 -0.515 0.00 0.00 +0.009 A ATOM 21 C LIG 1 11.854 0.228 0.432 0.00 0.00 -0.010 A ATOM 22 C LIG 1 11.420 0.305 1.760 0.00 0.00 +0.009 A ATOM 23 C LIG 1 10.191 -0.243 2.136 0.00 0.00 +0.006 A BRANCH 21 24 ATOM 24 C LIG 1 13.130 0.817 0.042 0.00 0.00 +0.042 A ATOM 25 C LIG 1 14.428 0.416 0.324 0.00 0.00 +0.053 A ATOM 26 C LIG 1 14.842 -0.776 1.112 0.00 0.00 +0.067 C ATOM 27 N LIG 1 15.421 1.237 -0.195 0.00 0.00 -0.252 NA ATOM 28 C LIG 1 14.867 2.234 -0.848 0.00 0.00 +0.156 A ATOM 29 S LIG 1 13.157 2.260 -0.892 0.00 0.00 -0.075 S ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 8 13 BRANCH 10 30 ATOM 30 O LIG 1 3.721 3.651 0.116 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 4.150 4.420 0.534 0.00 0.00 +0.210 HD ENDBRANCH 10 30 ENDBRANCH 5 6 BRANCH 5 32 ATOM 32 C LIG 1 3.917 -1.597 -2.984 0.00 0.00 -0.011 C ATOM 33 C LIG 1 2.775 -2.524 -3.475 0.00 0.00 +0.013 C ATOM 34 C LIG 1 4.059 -0.445 -3.996 0.00 0.00 +0.013 C ATOM 35 C LIG 1 5.205 -2.452 -3.006 0.00 0.00 +0.013 C ENDBRANCH 5 32 ENDBRANCH 2 5 BRANCH 1 36 ATOM 36 C LIG 1 -0.076 -0.402 -0.740 0.00 0.00 +0.111 C BRANCH 36 37 ATOM 37 C LIG 1 -1.028 -0.882 0.356 0.00 0.00 +0.093 C BRANCH 37 41 ATOM 38 N LIG 1 -4.614 -1.905 0.469 0.00 0.00 -0.327 N ATOM 39 C LIG 1 -3.898 -1.616 -0.788 0.00 0.00 +0.120 C ATOM 40 C LIG 1 -3.158 -0.257 -0.730 0.00 0.00 +0.103 C ATOM 41 N LIG 1 -2.256 -0.069 0.434 0.00 0.00 -0.299 NA ATOM 42 C LIG 1 -3.025 -0.392 1.667 0.00 0.00 +0.103 C ATOM 43 C LIG 1 -3.748 -1.765 1.663 0.00 0.00 +0.120 C BRANCH 38 48 ATOM 44 C LIG 1 -7.961 -0.280 -0.008 0.00 0.00 +0.143 A ATOM 45 C LIG 1 -8.695 -0.882 1.028 0.00 0.00 +0.076 A ATOM 46 C LIG 1 -8.069 -1.812 1.849 0.00 0.00 +0.029 A ATOM 47 C LIG 1 -6.720 -2.131 1.647 0.00 0.00 +0.025 A ATOM 48 C LIG 1 -5.953 -1.536 0.631 0.00 0.00 +0.033 A ATOM 49 C LIG 1 -6.613 -0.620 -0.202 0.00 0.00 +0.070 A BRANCH 45 50 ATOM 50 N LIG 1 -10.039 -0.493 1.176 0.00 0.00 -0.277 N ATOM 51 H LIG 1 -10.364 0.221 0.518 0.00 0.00 +0.155 HD ATOM 52 C LIG 1 -10.975 -0.917 2.094 0.00 0.00 +0.267 C ATOM 53 O LIG 1 -10.829 -1.768 2.964 0.00 0.00 -0.268 OA BRANCH 52 54 ATOM 54 C LIG 1 -12.288 -0.206 1.946 0.00 0.00 +0.126 A ATOM 55 N LIG 1 -12.346 0.735 0.967 0.00 0.00 -0.240 NA ATOM 56 C LIG 1 -13.510 1.413 0.811 0.00 0.00 +0.092 A ATOM 57 C LIG 1 -14.621 1.166 1.617 0.00 0.00 +0.030 A ATOM 58 C LIG 1 -14.537 0.191 2.612 0.00 0.00 +0.004 A ATOM 59 C LIG 1 -13.351 -0.512 2.783 0.00 0.00 +0.033 A BRANCH 56 60 ATOM 60 C LIG 1 -13.540 2.429 -0.259 0.00 0.00 +0.111 A ATOM 61 N LIG 1 -12.436 2.776 -0.948 0.00 0.00 -0.172 NA ATOM 62 N LIG 1 -12.846 3.702 -1.821 0.00 0.00 -0.284 N ATOM 63 H LIG 1 -12.159 4.103 -2.451 0.00 0.00 +0.188 HD ATOM 64 C LIG 1 -14.174 3.982 -1.735 0.00 0.00 +0.105 A ATOM 65 C LIG 1 -14.659 3.179 -0.733 0.00 0.00 +0.050 A ENDBRANCH 56 60 ENDBRANCH 52 54 ENDBRANCH 45 50 BRANCH 44 67 ATOM 66 C LIG 1 -7.931 1.381 -1.727 0.00 0.00 +0.277 C ATOM 67 O LIG 1 -8.662 0.615 -0.783 0.00 0.00 -0.493 OA ENDBRANCH 44 67 ENDBRANCH 38 48 ENDBRANCH 37 41 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 16