REMARK Name = BDB040734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.734 -2.366 1.583 0.00 0.00 +0.000 C ATOM 2 C LIG 1 3.002 -2.605 0.743 0.00 0.00 +0.000 C ATOM 3 N LIG 1 3.531 -1.410 1.339 0.00 0.00 +0.000 N ATOM 4 C LIG 1 2.219 -0.904 1.646 0.00 0.00 +0.000 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 4.654 -0.669 0.921 0.00 0.00 +0.000 A ATOM 6 C LIG 1 5.673 -1.266 0.172 0.00 0.00 +0.000 A ATOM 7 C LIG 1 6.791 -0.529 -0.220 0.00 0.00 +0.000 A ATOM 8 F LIG 1 7.745 -1.145 -0.934 0.00 0.00 +0.000 F ATOM 9 C LIG 1 6.942 0.815 0.123 0.00 0.00 +0.000 A ATOM 10 C LIG 1 5.928 1.398 0.880 0.00 0.00 +0.000 A ATOM 11 F LIG 1 6.031 2.681 1.256 0.00 0.00 +0.000 F ATOM 12 C LIG 1 4.801 0.676 1.277 0.00 0.00 +0.000 A BRANCH 9 13 ATOM 13 C LIG 1 8.156 1.615 -0.294 0.00 0.00 +0.000 C ATOM 14 C LIG 1 8.348 1.636 -1.810 0.00 0.00 +0.000 C ATOM 15 O LIG 1 7.416 1.628 -2.612 0.00 0.00 +0.000 OA ATOM 16 N LIG 1 9.644 1.746 -2.261 0.00 0.00 +0.000 N ATOM 17 H LIG 1 9.758 1.777 -3.264 0.00 0.00 +0.000 HD ATOM 18 C LIG 1 10.789 1.909 -1.520 0.00 0.00 +0.000 C ATOM 19 O LIG 1 11.874 2.093 -2.063 0.00 0.00 +0.000 OA ATOM 20 C LIG 1 10.623 1.928 -0.020 0.00 0.00 +0.000 C ATOM 21 C LIG 1 9.419 1.102 0.407 0.00 0.00 +0.000 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 -0.719 -2.066 1.293 0.00 0.00 +0.000 C ATOM 23 N LIG 1 0.464 -2.600 0.877 0.00 0.00 +0.000 N ATOM 24 H LIG 1 0.385 -3.246 0.105 0.00 0.00 +0.000 HD ATOM 25 O LIG 1 -0.855 -1.297 2.232 0.00 0.00 +0.000 OA BRANCH 22 26 ATOM 26 O LIG 1 -1.719 -2.528 0.503 0.00 0.00 +0.000 OA BRANCH 26 29 ATOM 27 C LIG 1 -4.801 -1.087 0.102 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -3.377 -0.594 0.458 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -3.034 -2.050 0.851 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -4.168 -2.485 -0.103 0.00 0.00 +0.000 C BRANCH 27 31 ATOM 31 O LIG 1 -5.411 -0.526 -1.078 0.00 0.00 +0.000 OA BRANCH 31 32 ATOM 32 SI LIG 1 -6.319 0.878 -0.969 0.00 0.00 +0.000 Si ATOM 33 C LIG 1 -5.842 1.971 0.477 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -6.210 1.870 -2.565 0.00 0.00 +0.000 C BRANCH 32 36 ATOM 35 C LIG 1 -9.174 1.627 -0.642 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -8.312 0.350 -0.721 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -8.749 -0.507 -1.924 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -8.462 -0.466 0.579 0.00 0.00 +0.000 C ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 8