REMARK Name = BDB046673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.124 -0.255 -0.027 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.747 0.593 0.889 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -1.803 1.417 0.493 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.259 1.402 -0.831 0.00 0.00 -0.043 A ATOM 5 C LIG 1 -1.625 0.555 -1.746 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.567 -0.271 -1.348 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.891 -1.010 0.492 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 1.586 -1.878 -0.409 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 2.688 -2.604 0.361 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 3.250 -0.204 2.667 0.00 0.00 +0.088 C ATOM 11 C LIG 1 4.063 -0.765 1.574 0.00 0.00 +0.126 A ATOM 12 C LIG 1 3.870 -1.735 0.614 0.00 0.00 +0.086 A ATOM 13 N LIG 1 4.996 -1.831 -0.174 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 5.821 -0.929 0.325 0.00 0.00 +0.228 A ATOM 15 O LIG 1 5.311 -0.241 1.396 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 7.172 -0.576 -0.105 0.00 0.00 +0.037 A ATOM 17 C LIG 1 7.919 0.425 0.535 0.00 0.00 +0.013 A ATOM 18 C LIG 1 9.210 0.741 0.102 0.00 0.00 +0.001 A ATOM 19 C LIG 1 9.771 0.061 -0.976 0.00 0.00 +0.000 A ATOM 20 C LIG 1 9.043 -0.936 -1.623 0.00 0.00 +0.001 A ATOM 21 C LIG 1 7.753 -1.251 -1.190 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -3.405 2.296 -1.258 0.00 0.00 +0.094 C BRANCH 22 23 ATOM 23 C LIG 1 -4.844 1.786 -0.946 0.00 0.00 +0.207 C ATOM 24 C LIG 1 -5.790 2.982 -1.218 0.00 0.00 +0.068 C BRANCH 23 25 ATOM 25 C LIG 1 -5.250 0.690 -1.975 0.00 0.00 +0.349 C ATOM 26 O LIG 1 -4.530 0.127 -2.786 0.00 0.00 -0.246 OA BRANCH 25 27 ATOM 27 O LIG 1 -6.565 0.374 -1.941 0.00 0.00 -0.478 OA ATOM 28 H LIG 1 -6.652 -0.363 -2.581 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 23 25 BRANCH 23 29 ATOM 29 O LIG 1 -4.941 1.567 0.469 0.00 0.00 -0.474 OA BRANCH 29 30 ATOM 30 C LIG 1 -5.454 0.363 0.856 0.00 0.00 +0.122 A ATOM 31 C LIG 1 -6.689 0.365 1.501 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -7.239 -0.836 1.952 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -6.543 -2.031 1.773 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.294 -2.026 1.152 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -4.743 -0.826 0.701 0.00 0.00 +0.046 A ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11