REMARK Name = BDB046666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.003 -0.484 -0.179 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.666 0.268 0.791 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -1.747 1.082 0.446 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.186 1.153 -0.881 0.00 0.00 -0.043 A ATOM 5 C LIG 1 -1.514 0.401 -1.853 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.431 -0.414 -1.504 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.035 -1.237 0.294 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 1.777 -2.004 -0.660 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 2.908 -2.730 0.067 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 3.361 -0.491 2.552 0.00 0.00 +0.088 C ATOM 11 C LIG 1 4.195 -0.924 1.418 0.00 0.00 +0.126 A ATOM 12 C LIG 1 4.046 -1.826 0.386 0.00 0.00 +0.086 A ATOM 13 N LIG 1 5.171 -1.803 -0.409 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 5.953 -0.902 0.158 0.00 0.00 +0.228 A ATOM 15 O LIG 1 5.415 -0.326 1.279 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 7.282 -0.450 -0.245 0.00 0.00 +0.037 A ATOM 17 C LIG 1 7.979 0.538 0.468 0.00 0.00 +0.013 A ATOM 18 C LIG 1 9.251 0.952 0.060 0.00 0.00 +0.001 A ATOM 19 C LIG 1 9.842 0.383 -1.067 0.00 0.00 +0.000 A ATOM 20 C LIG 1 9.164 -0.599 -1.786 0.00 0.00 +0.001 A ATOM 21 C LIG 1 7.893 -1.012 -1.377 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 -3.366 2.026 -1.255 0.00 0.00 +0.094 C BRANCH 22 23 ATOM 23 C LIG 1 -4.768 1.454 -0.890 0.00 0.00 +0.207 C ATOM 24 C LIG 1 -4.945 0.033 -1.464 0.00 0.00 +0.068 C BRANCH 23 25 ATOM 25 C LIG 1 -5.767 2.466 -1.510 0.00 0.00 +0.349 C ATOM 26 O LIG 1 -6.278 3.397 -0.901 0.00 0.00 -0.246 OA BRANCH 25 27 ATOM 27 O LIG 1 -6.016 2.308 -2.834 0.00 0.00 -0.478 OA ATOM 28 H LIG 1 -5.563 1.573 -3.283 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 23 25 BRANCH 23 29 ATOM 29 O LIG 1 -4.840 1.489 0.555 0.00 0.00 -0.474 OA BRANCH 29 30 ATOM 30 C LIG 1 -5.771 0.688 1.151 0.00 0.00 +0.122 A ATOM 31 C LIG 1 -7.137 0.949 1.081 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -8.038 0.106 1.735 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -7.570 -0.982 2.473 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.200 -1.222 2.569 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -5.300 -0.379 1.916 0.00 0.00 +0.046 A ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11