REMARK Name = BDB020896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.676 0.441 2.177 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.366 0.633 1.699 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -0.089 1.384 0.461 0.00 0.00 +0.122 C ATOM 4 C LIG 1 1.269 1.042 -0.149 0.00 0.00 +0.112 C ATOM 5 C LIG 1 2.379 1.151 0.911 0.00 0.00 +0.089 C ATOM 6 C LIG 1 2.068 0.338 2.166 0.00 0.00 +0.042 C ATOM 7 C LIG 1 0.689 0.677 2.717 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -1.878 0.123 3.354 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 3.700 0.812 0.391 0.00 0.00 -0.296 N ATOM 10 H LIG 1 3.819 -0.140 0.073 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 4.392 1.719 -0.376 0.00 0.00 +0.302 C ATOM 12 N LIG 1 5.583 1.246 -0.894 0.00 0.00 -0.286 N ATOM 13 C LIG 1 6.309 2.100 -1.835 0.00 0.00 +0.110 C ATOM 14 C LIG 1 7.199 1.292 -2.779 0.00 0.00 +0.026 C ATOM 15 C LIG 1 8.202 0.452 -2.006 0.00 0.00 -0.026 C ATOM 16 C LIG 1 9.680 0.729 -2.209 0.00 0.00 +0.007 C ATOM 17 C LIG 1 9.072 -0.511 -2.792 0.00 0.00 +0.007 C ATOM 18 C LIG 1 7.754 0.056 -0.610 0.00 0.00 +0.026 C ATOM 19 C LIG 1 6.229 -0.011 -0.501 0.00 0.00 +0.110 C ATOM 20 O LIG 1 3.977 2.858 -0.571 0.00 0.00 -0.253 OA ENDBRANCH 5 9 BRANCH 4 21 ATOM 21 C LIG 1 1.257 -0.316 -0.853 0.00 0.00 +0.220 C ATOM 22 N LIG 1 0.621 -1.341 -0.194 0.00 0.00 -0.310 N ATOM 23 H LIG 1 0.234 -1.159 0.726 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 1.849 -0.488 -1.917 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 0.785 -2.722 -0.587 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 1.847 -3.324 0.282 0.00 0.00 +0.007 A ATOM 27 S LIG 1 3.473 -3.393 -0.264 0.00 0.00 -0.100 S ATOM 28 C LIG 1 3.995 -4.145 1.179 0.00 0.00 +0.045 A ATOM 29 C LIG 1 2.958 -4.338 2.064 0.00 0.00 +0.008 A ATOM 30 C LIG 1 1.717 -3.862 1.549 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 1 31 ATOM 31 C LIG 1 -2.868 0.661 1.189 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -3.064 2.126 1.121 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -3.335 2.464 2.046 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -3.970 2.677 0.107 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -3.975 1.976 -1.256 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -4.773 2.763 -2.302 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -5.945 3.555 -1.719 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -6.469 2.940 -0.431 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -5.395 2.905 0.658 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -4.124 -0.094 1.672 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 -3.976 -1.623 1.776 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 -3.622 -2.356 0.475 0.00 0.00 +0.019 C BRANCH 42 43 ATOM 43 C LIG 1 -4.676 -2.265 -0.629 0.00 0.00 +0.104 C BRANCH 43 46 ATOM 44 C LIG 1 -8.244 -3.082 0.366 0.00 0.00 +0.109 C ATOM 45 C LIG 1 -7.066 -2.213 0.016 0.00 0.00 +0.210 C ATOM 46 N LIG 1 -5.917 -2.917 -0.262 0.00 0.00 -0.316 N ATOM 47 H LIG 1 -5.938 -3.928 -0.232 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -7.141 -0.989 0.012 0.00 0.00 -0.276 OA ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 1 31 TORSDOF 12