REMARK Name = BDB050531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.209 0.778 1.256 0.00 0.00 +0.197 C ATOM 2 O LIG 1 -1.225 1.744 2.016 0.00 0.00 -0.287 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -3.679 0.416 0.949 0.00 0.00 +0.117 A ATOM 4 C LIG 1 -2.378 -0.058 1.044 0.00 0.00 +0.071 A ATOM 5 C LIG 1 -2.473 -1.484 0.924 0.00 0.00 +0.031 A ATOM 6 C LIG 1 -3.822 -1.761 0.736 0.00 0.00 +0.136 A ATOM 7 C LIG 1 -4.347 -3.040 0.565 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -3.438 -4.100 0.599 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -2.075 -3.872 0.800 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -1.577 -2.572 0.968 0.00 0.00 +0.012 A ATOM 11 O LIG 1 -4.549 -0.614 0.749 0.00 0.00 -0.459 OA BRANCH 3 12 ATOM 12 C LIG 1 -4.293 1.772 0.994 0.00 0.00 +0.075 C BRANCH 12 13 ATOM 13 C LIG 1 -4.775 2.246 -0.382 0.00 0.00 +0.007 C BRANCH 13 15 ATOM 14 C LIG 1 -2.714 3.592 -1.061 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -3.671 2.468 -1.422 0.00 0.00 -0.003 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 3 12 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 C LIG 1 0.050 0.471 0.527 0.00 0.00 +0.023 A ATOM 17 C LIG 1 1.271 0.756 1.149 0.00 0.00 +0.015 A ATOM 18 C LIG 1 2.480 0.496 0.492 0.00 0.00 +0.046 A ATOM 19 C LIG 1 2.477 -0.037 -0.797 0.00 0.00 +0.121 A ATOM 20 C LIG 1 1.255 -0.307 -1.421 0.00 0.00 +0.046 A ATOM 21 C LIG 1 0.044 -0.048 -0.772 0.00 0.00 +0.015 A BRANCH 19 22 ATOM 22 O LIG 1 3.574 -0.346 -1.549 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 4.866 0.047 -1.083 0.00 0.00 +0.230 C BRANCH 23 24 ATOM 24 C LIG 1 5.487 -1.060 -0.234 0.00 0.00 +0.056 C BRANCH 24 25 ATOM 25 C LIG 1 6.858 -0.694 0.330 0.00 0.00 +0.081 C BRANCH 25 26 ATOM 26 N LIG 1 7.891 -0.570 -0.691 0.00 0.00 -0.330 NA ATOM 27 H LIG 1 7.674 0.181 -1.342 0.00 0.00 +0.118 HD ATOM 28 H LIG 1 7.939 -1.426 -1.244 0.00 0.00 +0.118 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 16 TORSDOF 10