@MOLECULE DB04033 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5598 -2.8567 -0.2865 O.2 1 noname -0.2524 2 C1 -2.7173 -1.6547 -0.5913 C.2 1 noname 0.0510 3 O2 -1.8088 -0.5942 -0.3667 O.3 1 noname -0.1973 4 N1 -3.8921 -1.0528 -1.2603 N.3 1 noname -0.0302 5 C2 -0.6286 -1.1753 0.1698 C.3 1 noname 0.0828 6 C3 -4.8802 -2.0394 -1.7294 C.3 1 noname 0.0874 7 C4 0.2419 -0.0749 0.5219 C.2 1 noname -0.0434 8 C5 -4.3651 -2.9189 -2.8901 C.2 1 noname 0.0544 9 C6 -6.1485 -1.3124 -2.1838 C.3 1 noname -0.0407 10 C7 0.1343 0.4868 1.8390 C.2 1 noname -0.0497 11 C8 1.1487 0.4358 -0.4674 C.2 1 noname -0.0497 12 O3 -3.3576 -2.5610 -3.5376 O.2 1 noname -0.2884 13 N2 -5.0538 -4.1831 -3.2437 N.3 1 noname -0.0553 14 C9 0.9559 1.6168 2.1669 C.2 1 noname -0.0585 15 C10 1.9639 1.5663 -0.1245 C.2 1 noname -0.0585 16 C11 -4.1372 -4.9718 -4.0657 C.3 1 noname 0.1028 17 C12 -5.3978 -5.1034 -2.1378 C.3 1 noname 0.0068 18 C13 1.8539 2.1417 1.1825 C.2 1 noname -0.0611 19 C14 -4.8861 -5.6380 -5.1272 C.2 1 noname 0.1441 20 C15 -3.4855 -6.0225 -3.1646 C.3 1 noname -0.0263 21 C16 -4.5850 -6.3920 -2.2039 C.3 1 noname -0.0379 22 O4 -4.6138 -5.4055 -6.3248 O.2 1 noname -0.2493 23 O5 -5.8728 -6.5050 -4.8154 O.3 1 noname -0.2138 24 H1 -4.0092 -0.0575 -1.3857 H 1 noname 0.1342 25 H2 -0.9109 -1.6835 1.0919 H 1 noname 0.0625 26 H3 -0.1501 -1.7329 -0.6353 H 1 noname 0.0625 27 H4 -5.0583 -2.6721 -0.8598 H 1 noname 0.0564 28 H5 -6.7142 -0.9882 -1.3103 H 1 noname 0.0251 29 H6 -5.8746 -0.4436 -2.7823 H 1 noname 0.0251 30 H7 -6.7597 -1.9879 -2.7823 H 1 noname 0.0251 31 H8 -0.5540 0.0657 2.5718 H 1 noname 0.0626 32 H9 1.2164 -0.0230 -1.4538 H 1 noname 0.0626 33 H10 0.8982 2.0726 3.1553 H 1 noname 0.0622 34 H11 2.6608 1.9845 -0.8507 H 1 noname 0.0622 35 H12 -3.4128 -4.3085 -4.5383 H 1 noname 0.0580 36 H13 -5.1023 -4.5899 -1.2228 H 1 noname 0.0436 37 H14 -6.4405 -5.3789 -2.2956 H 1 noname 0.0436 38 H15 2.4714 3.0036 1.4353 H 1 noname 0.0622 39 H16 -3.2629 -6.9012 -3.7700 H 1 noname 0.0288 40 H17 -2.6928 -5.5389 -2.5938 H 1 noname 0.0288 41 H18 -4.1363 -6.5685 -1.2263 H 1 noname 0.0280 42 H19 -5.1976 -7.1638 -2.6698 H 1 noname 0.0280 43 H20 -5.9496 -6.5725 -3.8609 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 4 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 2 12 8 13 1 13 10 14 1 14 11 15 2 15 13 16 1 16 13 17 1 17 14 18 2 18 15 18 1 19 16 19 1 20 16 20 1 21 17 21 1 22 19 22 2 23 19 23 1 24 20 21 1 25 4 24 1 26 5 25 1 27 5 26 1 28 6 27 1 29 9 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 11 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 23 43 1 @SUBSTRUCTURE 1 noname 1