REMARK Name = BDB043359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.290 0.410 1.487 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.214 -0.322 1.983 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.400 1.505 1.011 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -0.074 2.266 0.170 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.817 1.672 1.617 0.00 0.00 +0.202 C ATOM 6 C LIG 1 1.684 2.063 3.088 0.00 0.00 +0.048 C BRANCH 5 7 ATOM 7 O LIG 1 2.652 2.648 1.010 0.00 0.00 -0.355 OA BRANCH 7 8 ATOM 8 C LIG 1 3.076 2.322 -0.324 0.00 0.00 +0.209 C BRANCH 8 9 ATOM 9 C LIG 1 4.620 2.280 -0.317 0.00 0.00 +0.245 C ATOM 10 N LIG 1 5.194 1.095 0.087 0.00 0.00 -0.299 N ATOM 11 C LIG 1 6.594 0.717 -0.086 0.00 0.00 +0.109 C ATOM 12 C LIG 1 6.167 -0.671 0.402 0.00 0.00 +0.038 C ATOM 13 C LIG 1 4.728 -0.281 0.013 0.00 0.00 +0.109 C ATOM 14 O LIG 1 5.324 3.257 -0.603 0.00 0.00 -0.273 OA ENDBRANCH 8 9 BRANCH 8 15 ATOM 15 C LIG 1 2.573 3.417 -1.280 0.00 0.00 +0.076 C BRANCH 15 16 ATOM 16 C LIG 1 2.466 2.913 -2.702 0.00 0.00 -0.044 A ATOM 17 C LIG 1 1.260 2.368 -3.168 0.00 0.00 +0.004 A ATOM 18 C LIG 1 1.165 1.882 -4.471 0.00 0.00 +0.000 A ATOM 19 C LIG 1 2.268 1.937 -5.321 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.468 2.479 -4.869 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.571 2.963 -3.563 0.00 0.00 +0.004 A ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 22 ATOM 22 C LIG 1 -1.600 0.012 0.967 0.00 0.00 +0.104 C BRANCH 22 23 ATOM 23 C LIG 1 -2.381 -0.762 2.071 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 O LIG 1 -3.775 -0.786 1.761 0.00 0.00 -0.387 OA ATOM 25 H LIG 1 -4.083 0.138 1.742 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -1.858 -2.197 2.329 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 O LIG 1 -0.417 -2.184 2.398 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 -0.139 -3.109 2.504 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 -2.356 -2.855 3.635 0.00 0.00 +0.037 C BRANCH 29 31 ATOM 30 C LIG 1 -4.517 -1.961 4.631 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -3.878 -3.057 3.768 0.00 0.00 -0.015 C ATOM 32 C LIG 1 -4.179 -4.421 4.407 0.00 0.00 +0.007 C ENDBRANCH 29 31 ENDBRANCH 26 29 ENDBRANCH 23 26 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C LIG 1 -1.417 -0.734 -0.376 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 -2.704 -1.160 -1.120 0.00 0.00 -0.009 C ATOM 35 C LIG 1 -3.619 0.017 -1.500 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -3.037 0.889 -2.609 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -2.696 0.061 -3.847 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -1.790 -1.122 -3.516 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -2.361 -1.975 -2.384 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 22 33 ENDBRANCH 1 22 TORSDOF 15