@MOLECULE DB00788 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 4.8450 2.4974 -1.1002 O.2 1 noname -0.2533 2 C1 4.1486 1.4951 -0.8303 C.2 1 noname 0.1386 3 O2 3.9953 0.5136 -1.7445 O.3 1 noname -0.2168 4 C2 3.5010 1.3857 0.4736 C.3 1 noname 0.0671 5 C3 2.0551 1.2949 0.2928 C.2 1 noname -0.0444 6 C4 4.0052 0.1313 1.1899 C.3 1 noname -0.0490 7 C5 1.4496 0.0522 0.1473 C.2 1 noname -0.0418 8 C6 1.2839 2.4511 0.2662 C.2 1 noname -0.0482 9 C7 0.0730 -0.0344 -0.0248 C.2 1 noname -0.0481 10 C8 -0.0926 2.3645 0.0940 C.2 1 noname -0.0430 11 C9 -0.6981 1.1218 -0.0515 C.2 1 noname -0.0323 12 C10 -0.5325 -1.2771 -0.1703 C.2 1 noname -0.0375 13 C11 -2.0747 1.0353 -0.2236 C.2 1 noname -0.0172 14 C12 -1.9091 -1.3636 -0.3425 C.2 1 noname -0.0259 15 C13 -2.6802 -0.2074 -0.3691 C.2 1 noname 0.0044 16 O3 -4.0171 -0.2914 -0.5363 O.3 1 noname -0.2769 17 C14 -4.6470 -0.3978 0.7319 C.3 1 noname 0.0423 18 H1 3.8643 -0.3246 -1.2953 H 1 noname 0.2213 19 H2 3.7168 2.2931 1.0377 H 1 noname 0.0456 20 H3 3.9455 0.2798 2.2681 H 1 noname 0.0242 21 H4 3.3889 -0.7217 0.9060 H 1 noname 0.0242 22 H5 5.0404 -0.0578 0.9060 H 1 noname 0.0242 23 H6 2.0543 -0.8545 0.1682 H 1 noname 0.0632 24 H7 1.7587 3.4256 0.3802 H 1 noname 0.0625 25 H8 -0.6973 3.2712 0.0731 H 1 noname 0.0629 26 H9 0.0722 -2.1837 -0.1494 H 1 noname 0.0630 27 H10 -2.6794 1.9420 -0.2445 H 1 noname 0.0656 28 H11 -2.3839 -2.3381 -0.4566 H 1 noname 0.0650 29 H12 -4.7739 -1.4497 0.9875 H 1 noname 0.0535 30 H13 -4.0282 0.0874 1.4867 H 1 noname 0.0535 31 H14 -5.6224 0.0874 0.6950 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 1 11 9 12 2 12 10 11 1 13 11 13 2 14 12 14 1 15 13 15 1 16 14 15 2 17 15 16 1 18 16 17 1 19 3 18 1 20 4 19 1 21 6 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 10 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 17 29 1 31 17 30 1 32 17 31 1 @SUBSTRUCTURE 1 noname 1