REMARK Name = BDB045517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.505 -0.018 1.449 0.00 0.00 +0.089 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.402 1.479 0.748 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -2.635 2.452 0.586 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.120 1.356 1.190 0.00 0.00 +0.217 C ATOM 5 O LIG 1 -0.511 2.397 1.459 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.252 0.482 0.081 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.735 0.729 0.428 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.114 0.720 1.935 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.627 0.433 2.113 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -7.492 1.671 2.376 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.933 2.927 1.723 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.509 3.234 2.188 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.762 2.002 2.702 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.968 0.529 -1.459 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -1.586 0.159 -1.667 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.528 -0.794 -1.461 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.799 -0.394 -2.388 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.863 -1.696 -1.794 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.123 -2.325 -2.488 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.214 0.119 -2.703 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -5.724 -1.621 -4.517 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.665 -0.137 -4.160 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.038 0.502 -4.392 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 1.026 0.146 1.337 0.00 0.00 +0.109 C BRANCH 24 25 ATOM 25 C LIG 1 1.798 -1.160 1.234 0.00 0.00 +0.217 C ATOM 26 N LIG 1 3.176 -1.073 1.029 0.00 0.00 -0.292 N ATOM 27 O LIG 1 1.230 -2.242 1.373 0.00 0.00 -0.276 OA BRANCH 26 28 ATOM 28 C LIG 1 3.964 -2.311 1.014 0.00 0.00 +0.111 C BRANCH 28 29 ATOM 29 C LIG 1 4.231 -2.964 -0.359 0.00 0.00 +0.006 C ATOM 30 C LIG 1 2.973 -3.163 -1.210 0.00 0.00 +0.005 C ATOM 31 C LIG 1 3.254 -3.969 -2.481 0.00 0.00 +0.000 C ATOM 32 C LIG 1 4.652 -3.750 -3.058 0.00 0.00 +0.000 C ATOM 33 C LIG 1 5.231 -2.402 -2.658 0.00 0.00 +0.000 C ATOM 34 C LIG 1 5.368 -2.279 -1.141 0.00 0.00 +0.005 C ENDBRANCH 28 29 ENDBRANCH 26 28 BRANCH 26 35 ATOM 35 C LIG 1 3.886 0.207 0.864 0.00 0.00 +0.203 C BRANCH 35 36 ATOM 36 C LIG 1 3.798 0.818 -0.552 0.00 0.00 +0.233 C ATOM 37 N LIG 1 4.508 1.998 -0.782 0.00 0.00 -0.303 N ATOM 38 C LIG 1 4.456 2.588 -2.111 0.00 0.00 +0.132 C ATOM 39 O LIG 1 3.114 0.298 -1.435 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C LIG 1 5.498 2.554 0.149 0.00 0.00 +0.113 C BRANCH 40 41 ATOM 41 C LIG 1 6.896 1.972 -0.073 0.00 0.00 +0.074 C BRANCH 41 42 ATOM 42 C LIG 1 7.845 2.448 0.993 0.00 0.00 +0.043 A ATOM 43 N LIG 1 7.691 1.903 2.224 0.00 0.00 -0.260 NA ATOM 44 C LIG 1 8.531 2.320 3.197 0.00 0.00 +0.111 A ATOM 45 C LIG 1 9.522 3.268 3.004 0.00 0.00 +0.020 A ATOM 46 C LIG 1 9.662 3.821 1.738 0.00 0.00 +0.003 A ATOM 47 C LIG 1 8.814 3.407 0.713 0.00 0.00 +0.023 A ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 26 35 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 1 48 ATOM 48 C LIG 1 -0.949 -0.494 2.849 0.00 0.00 +0.069 C BRANCH 48 49 ATOM 49 C LIG 1 -1.552 -1.867 2.852 0.00 0.00 +0.051 A ATOM 50 N LIG 1 -2.831 -2.032 2.346 0.00 0.00 -0.230 NA ATOM 51 C LIG 1 -3.188 -3.290 2.397 0.00 0.00 +0.156 A ATOM 52 S LIG 1 -2.039 -4.353 3.092 0.00 0.00 -0.061 S ATOM 53 C LIG 1 -0.975 -3.030 3.324 0.00 0.00 +0.071 A BRANCH 51 54 ATOM 54 N LIG 1 -4.360 -3.732 1.907 0.00 0.00 -0.338 N ATOM 55 H LIG 1 -4.753 -3.100 1.217 0.00 0.00 +0.144 HD ATOM 56 H LIG 1 -4.367 -4.698 1.601 0.00 0.00 +0.144 HD ENDBRANCH 51 54 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 22