REMARK Name = BDB055498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.060 0.175 -0.084 0.00 0.00 +0.050 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.083 -1.034 -0.453 0.00 0.00 +0.121 A ATOM 3 C LIG 1 1.051 -1.933 -0.729 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.286 -1.548 -0.605 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -0.611 -0.250 -0.198 0.00 0.00 -0.046 A ATOM 6 C LIG 1 0.424 0.649 0.081 0.00 0.00 +0.007 A ATOM 7 C LIG 1 1.763 0.260 -0.045 0.00 0.00 +0.046 A BRANCH 2 8 ATOM 8 O LIG 1 3.339 -1.549 -0.615 0.00 0.00 -0.490 OA BRANCH 8 9 ATOM 9 C LIG 1 4.467 -0.703 -0.376 0.00 0.00 +0.248 C BRANCH 9 10 ATOM 10 C LIG 1 4.858 -0.706 1.109 0.00 0.00 +0.150 C BRANCH 10 12 ATOM 11 C LIG 1 5.436 1.665 1.647 0.00 0.00 +0.134 C ATOM 12 N LIG 1 5.875 0.299 1.429 0.00 0.00 -0.285 N BRANCH 12 13 ATOM 13 C LIG 1 7.143 0.065 1.018 0.00 0.00 +0.291 A ATOM 14 O LIG 1 8.039 1.101 1.110 0.00 0.00 -0.424 OA ATOM 15 C LIG 1 9.204 0.579 0.634 0.00 0.00 +0.157 A ATOM 16 C LIG 1 8.960 -0.734 0.276 0.00 0.00 +0.111 A ATOM 17 C LIG 1 10.009 -1.499 -0.249 0.00 0.00 +0.031 A ATOM 18 C LIG 1 11.267 -0.891 -0.387 0.00 0.00 +0.002 A ATOM 19 C LIG 1 11.470 0.444 -0.011 0.00 0.00 +0.004 A ATOM 20 C LIG 1 10.431 1.220 0.515 0.00 0.00 +0.048 A ATOM 21 N LIG 1 7.649 -1.046 0.522 0.00 0.00 -0.195 NA ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 C LIG 1 -2.664 0.580 -1.438 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 C LIG 1 -2.102 1.901 -1.914 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -1.712 2.836 -1.234 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.092 1.996 -3.260 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -1.682 2.869 -3.436 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 C LIG 1 -4.206 0.625 -1.466 0.00 0.00 +0.050 C BRANCH 27 28 ATOM 28 C LIG 1 -4.899 1.214 -0.253 0.00 0.00 -0.036 A ATOM 29 C LIG 1 -5.666 0.437 0.639 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.274 1.019 1.763 0.00 0.00 +0.012 A ATOM 31 C LIG 1 -6.152 2.386 1.994 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -5.425 3.173 1.105 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.807 2.594 -0.007 0.00 0.00 +0.004 A BRANCH 29 34 ATOM 34 C LIG 1 -5.856 -1.019 0.443 0.00 0.00 +0.193 C ATOM 35 O LIG 1 -4.876 -1.756 0.489 0.00 0.00 -0.287 OA BRANCH 34 36 ATOM 36 C LIG 1 -7.214 -1.580 0.200 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -8.284 -0.784 -0.229 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -9.539 -1.358 -0.449 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -9.728 -2.725 -0.249 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -8.664 -3.524 0.167 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -7.409 -2.954 0.387 0.00 0.00 +0.012 A ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 27 28 ENDBRANCH 22 27 ENDBRANCH 1 22 TORSDOF 13