REMARK Name = BDB046664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.393 -0.237 0.388 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.911 -1.379 1.002 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -2.002 -2.054 0.451 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.593 -1.592 -0.730 0.00 0.00 -0.043 A ATOM 5 C LIG 1 -2.072 -0.447 -1.344 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.979 0.228 -0.789 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.671 0.327 1.035 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 1.264 1.483 0.433 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 2.446 1.931 1.290 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 3.265 -1.098 2.533 0.00 0.00 +0.088 C ATOM 11 C LIG 1 3.947 -0.161 1.625 0.00 0.00 +0.126 A ATOM 12 C LIG 1 3.647 1.075 1.093 0.00 0.00 +0.086 A ATOM 13 N LIG 1 4.675 1.482 0.271 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 5.550 0.495 0.329 0.00 0.00 +0.228 A ATOM 15 O LIG 1 5.166 -0.542 1.139 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 6.842 0.366 -0.341 0.00 0.00 +0.037 A ATOM 17 C LIG 1 7.655 -0.766 -0.178 0.00 0.00 +0.013 A ATOM 18 C LIG 1 8.887 -0.862 -0.832 0.00 0.00 +0.001 A ATOM 19 C LIG 1 9.321 0.173 -1.658 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.526 1.304 -1.831 0.00 0.00 +0.001 A ATOM 21 C LIG 1 7.295 1.399 -1.177 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 -3.796 -2.297 -1.315 0.00 0.00 +0.091 C BRANCH 22 23 ATOM 23 C LIG 1 -5.127 -1.727 -0.798 0.00 0.00 +0.285 C BRANCH 23 24 ATOM 24 C LIG 1 -6.258 -2.689 -1.158 0.00 0.00 +0.346 C ATOM 25 O LIG 1 -6.151 -3.808 -1.636 0.00 0.00 -0.247 OA BRANCH 24 26 ATOM 26 O LIG 1 -7.485 -2.214 -0.851 0.00 0.00 -0.478 OA ATOM 27 H LIG 1 -8.099 -2.921 -1.138 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 O LIG 1 -5.381 -0.477 -1.457 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.741 0.556 -0.636 0.00 0.00 +0.122 A ATOM 30 C LIG 1 -6.830 1.322 -1.051 0.00 0.00 +0.045 A ATOM 31 C LIG 1 -7.246 2.419 -0.295 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -6.560 2.761 0.869 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.454 2.012 1.271 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -5.039 0.914 0.515 0.00 0.00 +0.045 A ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11