REMARK Name = BDB050893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.393 -2.134 -0.123 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.973 -2.447 -0.610 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.143 -3.432 -0.794 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 2.161 -1.817 -0.360 0.00 0.00 +0.234 C ATOM 5 O LIG 1 3.195 -2.481 -0.484 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 2.212 -0.328 0.008 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 3.319 -0.127 0.931 0.00 0.00 -0.304 N ATOM 8 H LIG 1 4.112 -0.755 0.845 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 3.370 0.951 1.781 0.00 0.00 +0.214 C ATOM 10 O LIG 1 2.437 1.738 1.907 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 4.652 1.036 2.585 0.00 0.00 +0.100 C BRANCH 11 12 ATOM 12 C LIG 1 5.066 2.480 2.854 0.00 0.00 +0.044 C BRANCH 12 13 ATOM 13 C LIG 1 5.605 3.158 1.615 0.00 0.00 -0.047 A ATOM 14 C LIG 1 4.768 3.950 0.818 0.00 0.00 +0.003 A ATOM 15 C LIG 1 5.258 4.554 -0.341 0.00 0.00 +0.000 A ATOM 16 C LIG 1 6.587 4.372 -0.714 0.00 0.00 +0.000 A ATOM 17 C LIG 1 7.429 3.585 0.070 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.941 2.979 1.229 0.00 0.00 +0.003 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 2.300 0.580 -1.234 0.00 0.00 +0.034 C BRANCH 19 20 ATOM 20 C LIG 1 3.390 0.267 -2.285 0.00 0.00 -0.015 C ATOM 21 C LIG 1 3.197 1.186 -3.498 0.00 0.00 +0.007 C ATOM 22 C LIG 1 4.816 0.428 -1.760 0.00 0.00 +0.007 C ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 C LIG 1 -0.418 -2.012 1.414 0.00 0.00 +0.028 C BRANCH 23 24 ATOM 24 C LIG 1 -1.560 -2.805 2.084 0.00 0.00 -0.009 C ATOM 25 C LIG 1 -1.312 -4.320 2.064 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -2.511 -5.096 2.619 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -3.327 -4.311 3.647 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -2.455 -3.348 4.438 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -1.759 -2.325 3.536 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 1 30 ATOM 30 C LIG 1 -1.030 -0.961 -0.920 0.00 0.00 +0.165 C BRANCH 30 31 ATOM 31 O LIG 1 -0.784 -1.215 -2.329 0.00 0.00 -0.387 OA ATOM 32 H LIG 1 0.122 -1.580 -2.389 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 -2.566 -0.810 -0.786 0.00 0.00 +0.167 C BRANCH 33 34 ATOM 34 O LIG 1 -3.050 -0.170 -1.988 0.00 0.00 -0.388 OA ATOM 35 H LIG 1 -2.436 -0.477 -2.695 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -2.994 0.059 0.387 0.00 0.00 +0.218 C BRANCH 36 37 ATOM 37 S LIG 1 -4.725 -0.171 0.775 0.00 0.00 +0.032 S ATOM 38 O LIG 1 -5.050 0.694 1.888 0.00 0.00 -0.158 OA ATOM 39 O LIG 1 -4.974 -1.595 0.839 0.00 0.00 -0.158 OA BRANCH 37 40 ATOM 40 N LIG 1 -5.502 0.414 -0.602 0.00 0.00 -0.194 NA ATOM 41 H LIG 1 -5.142 -0.070 -1.432 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -5.553 1.879 -0.776 0.00 0.00 +0.105 C BRANCH 42 43 ATOM 43 C LIG 1 -6.466 2.234 -1.951 0.00 0.00 +0.017 C BRANCH 43 45 ATOM 44 C LIG 1 -6.759 2.312 -4.453 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -5.864 1.862 -3.309 0.00 0.00 -0.002 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 20