REMARK Name = BDB048677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.609 -3.026 0.257 0.00 0.00 -0.281 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.327 -4.341 0.437 0.00 0.00 +0.291 A ATOM 3 O LIG 1 -0.928 -4.774 0.087 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 -0.916 -6.106 0.366 0.00 0.00 +0.157 A ATOM 5 C LIG 1 0.333 -6.418 0.870 0.00 0.00 +0.111 A ATOM 6 C LIG 1 0.605 -7.742 1.240 0.00 0.00 +0.031 A ATOM 7 C LIG 1 -0.413 -8.694 1.079 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.667 -8.336 0.564 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -1.951 -7.016 0.191 0.00 0.00 +0.048 A ATOM 10 N LIG 1 1.110 -5.290 0.912 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 1.862 -2.545 0.844 0.00 0.00 +0.144 C BRANCH 11 14 ATOM 12 C LIG 1 3.003 1.009 0.003 0.00 0.00 +0.122 A ATOM 13 C LIG 1 2.497 -0.095 0.697 0.00 0.00 +0.050 A ATOM 14 C LIG 1 2.429 -1.360 0.093 0.00 0.00 -0.027 A ATOM 15 C LIG 1 2.891 -1.507 -1.221 0.00 0.00 +0.005 A ATOM 16 C LIG 1 3.412 -0.413 -1.911 0.00 0.00 +0.004 A ATOM 17 C LIG 1 3.472 0.842 -1.299 0.00 0.00 +0.046 A BRANCH 12 18 ATOM 18 O LIG 1 3.015 2.174 0.718 0.00 0.00 -0.478 OA BRANCH 18 19 ATOM 19 C LIG 1 3.092 3.408 -0.006 0.00 0.00 +0.281 C BRANCH 19 21 ATOM 20 C LIG 1 4.783 5.027 -1.000 0.00 0.00 +0.008 C ATOM 21 C LIG 1 4.547 3.893 -0.013 0.00 0.00 +0.053 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 C LIG 1 2.180 4.383 0.737 0.00 0.00 +0.346 C ATOM 23 O LIG 1 2.491 5.438 1.268 0.00 0.00 -0.247 OA BRANCH 22 24 ATOM 24 O LIG 1 0.889 3.984 0.746 0.00 0.00 -0.478 OA ATOM 25 H LIG 1 0.424 4.651 1.292 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 1 26 ATOM 26 C LIG 1 -0.499 -2.077 0.091 0.00 0.00 +0.113 C BRANCH 26 27 ATOM 27 C LIG 1 -1.187 -1.763 1.424 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -2.349 -0.790 1.238 0.00 0.00 +0.230 C BRANCH 28 29 ATOM 29 O LIG 1 -1.829 0.438 0.734 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.727 1.418 0.417 0.00 0.00 +0.121 A ATOM 31 C LIG 1 -2.173 2.526 -0.228 0.00 0.00 +0.049 A ATOM 32 C LIG 1 -2.965 3.620 -0.614 0.00 0.00 -0.044 A ATOM 33 C LIG 1 -2.319 4.784 -1.313 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -4.346 3.595 -0.345 0.00 0.00 -0.047 A ATOM 35 C LIG 1 -5.243 4.738 -0.732 0.00 0.00 +0.044 C ATOM 36 C LIG 1 -4.893 2.481 0.311 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -4.090 1.400 0.690 0.00 0.00 +0.046 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13