REMARK Name = BDB062039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.906 -2.727 0.055 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -0.770 -2.535 -0.739 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -0.846 -1.630 -1.813 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -2.009 -0.891 -2.067 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -3.131 -1.109 -1.258 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.078 -2.013 -0.196 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.837 -3.566 1.137 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.603 -4.758 0.904 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 -3.078 -7.030 1.886 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -2.336 -5.717 2.061 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 0.542 -3.211 -0.436 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 1.381 -2.348 0.370 0.00 0.00 -0.307 N ATOM 13 H LIG 1 1.030 -2.140 1.294 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 2.264 -1.466 -0.218 0.00 0.00 +0.244 C ATOM 15 O LIG 1 2.515 -1.456 -1.418 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 2.886 -0.452 0.677 0.00 0.00 +0.037 A ATOM 17 C LIG 1 3.062 -0.665 2.047 0.00 0.00 +0.014 A ATOM 18 C LIG 1 3.655 0.328 2.841 0.00 0.00 +0.012 A ATOM 19 C LIG 1 4.091 1.553 2.296 0.00 0.00 +0.019 A ATOM 20 C LIG 1 3.911 1.737 0.911 0.00 0.00 +0.012 A ATOM 21 C LIG 1 3.323 0.750 0.111 0.00 0.00 +0.014 A BRANCH 19 22 ATOM 22 C LIG 1 4.714 2.597 3.138 0.00 0.00 +0.160 A ATOM 23 N LIG 1 4.931 2.314 4.439 0.00 0.00 -0.236 NA ATOM 24 C LIG 1 5.502 3.283 5.179 0.00 0.00 +0.114 A ATOM 25 C LIG 1 5.860 4.511 4.680 0.00 0.00 +0.039 A ATOM 26 C LIG 1 5.597 4.705 3.346 0.00 0.00 +0.114 A ATOM 27 N LIG 1 5.031 3.773 2.556 0.00 0.00 -0.236 NA ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 28 ATOM 28 C LIG 1 -2.087 0.108 -3.202 0.00 0.00 +0.050 C BRANCH 28 29 ATOM 29 C LIG 1 -0.867 1.036 -3.389 0.00 0.00 +0.106 C BRANCH 29 30 ATOM 30 C LIG 1 -1.006 1.940 -4.599 0.00 0.00 +0.308 C ATOM 31 O LIG 1 -0.214 2.808 -4.934 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 -2.090 1.712 -5.359 0.00 0.00 -0.480 OA ATOM 33 H LIG 1 -2.009 2.364 -6.087 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 C LIG 1 -0.497 1.875 -2.146 0.00 0.00 +0.050 C BRANCH 34 35 ATOM 35 C LIG 1 -1.595 2.750 -1.584 0.00 0.00 -0.047 A ATOM 36 C LIG 1 -2.318 2.343 -0.454 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -3.334 3.144 0.068 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.635 4.366 -0.529 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -2.917 4.788 -1.646 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -1.901 3.986 -2.169 0.00 0.00 +0.003 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 13