REMARK Name = BDB055249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.103 -0.819 0.376 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.204 -1.253 0.507 0.00 0.00 -0.309 N ATOM 3 H LIG 1 1.654 -0.957 1.368 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.647 -0.644 -0.712 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.148 -1.300 -0.620 0.00 0.00 +0.091 C BRANCH 5 6 ATOM 6 C LIG 1 2.631 0.133 -0.963 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 N LIG 1 3.213 0.778 0.222 0.00 0.00 -0.304 NA ATOM 8 H LIG 1 3.035 1.788 0.198 0.00 0.00 +0.123 HD BRANCH 7 9 ATOM 9 C LIG 1 4.671 0.580 0.371 0.00 0.00 +0.145 C BRANCH 9 10 ATOM 10 C LIG 1 5.098 1.028 1.789 0.00 0.00 +0.228 C ATOM 11 O LIG 1 4.502 1.850 2.478 0.00 0.00 -0.274 OA ATOM 12 N LIG 1 6.248 0.458 2.266 0.00 0.00 -0.328 N ATOM 13 H LIG 1 6.477 0.678 3.228 0.00 0.00 +0.145 HD ATOM 14 H LIG 1 6.610 -0.408 1.891 0.00 0.00 +0.145 HD ENDBRANCH 9 10 BRANCH 9 15 ATOM 15 C LIG 1 5.572 1.263 -0.688 0.00 0.00 +0.063 C BRANCH 15 16 ATOM 16 C LIG 1 5.232 2.699 -1.023 0.00 0.00 -0.045 A ATOM 17 C LIG 1 5.556 3.739 -0.143 0.00 0.00 +0.004 A ATOM 18 C LIG 1 5.233 5.061 -0.457 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.587 5.359 -1.653 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.263 4.335 -2.539 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.585 3.012 -2.228 0.00 0.00 +0.004 A ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 22 ATOM 22 C LIG 1 1.647 -2.027 -1.889 0.00 0.00 +0.058 C BRANCH 22 23 ATOM 23 C LIG 1 1.065 -3.416 -1.714 0.00 0.00 -0.046 A ATOM 24 C LIG 1 1.490 -4.300 -0.713 0.00 0.00 +0.004 A ATOM 25 C LIG 1 0.934 -5.577 -0.608 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -0.037 -5.996 -1.514 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -0.455 -5.138 -2.527 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.094 -3.858 -2.627 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 5 22 ENDBRANCH 2 5 BRANCH 1 29 ATOM 29 C LIG 1 -0.846 -0.655 1.722 0.00 0.00 +0.165 C BRANCH 29 31 ATOM 30 C LIG 1 -2.082 1.465 1.512 0.00 0.00 +0.234 C ATOM 31 N LIG 1 -2.091 0.089 1.548 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -2.840 -0.392 1.056 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -1.067 2.125 1.741 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -3.432 2.140 1.198 0.00 0.00 +0.163 C BRANCH 34 37 ATOM 35 C LIG 1 -4.029 5.717 2.359 0.00 0.00 +0.109 C ATOM 36 C LIG 1 -4.373 4.326 1.903 0.00 0.00 +0.211 C ATOM 37 N LIG 1 -3.292 3.542 1.600 0.00 0.00 -0.304 N ATOM 38 H LIG 1 -2.344 3.867 1.776 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -5.533 3.936 1.812 0.00 0.00 -0.276 OA ENDBRANCH 34 37 BRANCH 34 40 ATOM 40 C LIG 1 -3.795 2.032 -0.293 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 -4.426 0.713 -0.672 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -3.777 -0.162 -1.553 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -4.348 -1.393 -1.875 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -5.574 -1.760 -1.324 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -6.238 -0.888 -0.463 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -5.671 0.345 -0.143 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 34 40 ENDBRANCH 30 34 ENDBRANCH 29 31 BRANCH 29 47 ATOM 47 C LIG 1 -1.070 -2.018 2.399 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 -2.099 -2.887 1.751 0.00 0.00 +0.038 A ATOM 49 N LIG 1 -1.964 -3.440 0.501 0.00 0.00 -0.348 N ATOM 50 H LIG 1 -1.191 -3.321 -0.142 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -3.080 -4.189 0.258 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -3.913 -4.159 1.272 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 -3.318 -3.349 2.202 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 29 47 ENDBRANCH 1 29 TORSDOF 17