REMARK Name = BDB060145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.677 -0.591 1.048 0.00 0.00 +0.057 A ATOM 2 C LIG 1 0.447 -1.196 0.503 0.00 0.00 -0.002 A ATOM 3 C LIG 1 0.721 -2.637 0.228 0.00 0.00 +0.058 C ATOM 4 C LIG 1 1.941 -2.517 -0.692 0.00 0.00 +0.110 C ATOM 5 N LIG 1 2.628 -1.260 -0.343 0.00 0.00 -0.325 N ATOM 6 C LIG 1 1.586 -0.450 0.158 0.00 0.00 +0.035 A ATOM 7 C LIG 1 1.607 0.920 0.372 0.00 0.00 +0.023 A ATOM 8 C LIG 1 0.483 1.542 0.920 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -0.649 0.790 1.259 0.00 0.00 +0.025 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -1.853 -1.308 1.429 0.00 0.00 -0.192 N BRANCH 10 11 ATOM 11 S LIG 1 -3.019 -1.653 0.246 0.00 0.00 +0.076 S ATOM 12 O LIG 1 -4.164 -2.252 0.903 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 -2.392 -2.360 -0.849 0.00 0.00 -0.150 OA BRANCH 11 19 ATOM 14 C LIG 1 -4.838 3.914 -1.605 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -4.400 2.549 -1.163 0.00 0.00 -0.050 A ATOM 16 C LIG 1 -3.527 1.796 -1.950 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -3.079 0.522 -1.550 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -2.152 -0.192 -2.497 0.00 0.00 +0.046 C ATOM 19 C LIG 1 -3.524 -0.001 -0.309 0.00 0.00 +0.115 A ATOM 20 C LIG 1 -4.389 0.769 0.513 0.00 0.00 -0.023 A ATOM 21 C LIG 1 -4.918 0.313 1.848 0.00 0.00 +0.046 C ATOM 22 C LIG 1 -4.813 2.034 0.065 0.00 0.00 +0.008 A ENDBRANCH 11 19 ENDBRANCH 10 11 BRANCH 10 23 ATOM 23 C LIG 1 -1.794 -2.146 2.646 0.00 0.00 +0.251 C BRANCH 23 24 ATOM 24 C LIG 1 -2.197 -3.595 2.558 0.00 0.00 +0.324 C ATOM 25 O LIG 1 -2.816 -4.212 3.413 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 O LIG 1 -1.739 -4.238 1.468 0.00 0.00 -0.479 OA ATOM 27 H LIG 1 -2.139 -5.131 1.527 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 1 10 BRANCH 5 28 ATOM 28 C LIG 1 3.548 -0.704 -1.335 0.00 0.00 +0.140 C BRANCH 28 29 ATOM 29 C LIG 1 4.710 0.030 -0.696 0.00 0.00 -0.028 A ATOM 30 C LIG 1 5.223 1.191 -1.296 0.00 0.00 +0.038 A ATOM 31 C LIG 1 6.319 1.853 -0.722 0.00 0.00 +0.127 A ATOM 32 C LIG 1 6.922 1.363 0.443 0.00 0.00 +0.033 A ATOM 33 C LIG 1 6.424 0.202 1.032 0.00 0.00 +0.003 A ATOM 34 C LIG 1 5.333 -0.460 0.465 0.00 0.00 +0.005 A BRANCH 31 35 ATOM 35 N LIG 1 6.840 3.073 -1.351 0.00 0.00 +0.056 N ATOM 36 O LIG 1 6.270 3.483 -2.373 0.00 0.00 -0.126 OA ATOM 37 O LIG 1 7.818 3.623 -0.825 0.00 0.00 -0.126 OA ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 9