@MOLECULE DB02529 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 5.8072 0.1503 -5.2768 O.2 1 noname -0.2451 2 C1 5.2967 -0.6504 -4.4654 C.2 1 noname 0.1501 3 O2 5.8529 -1.8779 -4.2933 O.3 1 noname -0.2105 4 C2 4.0841 -0.2694 -3.7497 C.3 1 noname 0.1455 5 O3 4.3606 -0.1944 -2.3244 O.3 1 noname -0.3528 6 C3 2.9858 -1.2801 -4.1724 C.3 1 noname 0.0005 7 C4 3.2176 -0.2662 -1.4065 C.3 1 noname 0.1557 8 C5 2.4725 -2.1746 -3.0367 C.3 1 noname 0.0329 9 C6 2.5167 1.0409 -1.1284 C.2 1 noname 0.0575 10 C7 2.2597 -1.4737 -1.6831 C.3 1 noname 0.1024 11 N1 1.1846 -2.6680 -3.5295 N.3 1 noname -0.3256 12 O4 2.6994 1.3851 0.0669 O.2 1 noname -0.2845 13 N2 1.7376 1.8401 -1.9997 N.3 1 noname -0.0604 14 N3 2.4384 -2.5281 -0.8024 N.2 1 noname -0.2273 15 C8 1.2423 3.1394 -1.6081 C.3 1 noname 0.0030 16 C9 1.4364 1.4700 -3.3513 C.3 1 noname 0.0030 17 C10 1.5289 -2.9867 -0.0186 C.2 1 noname 0.0179 18 C11 -0.2640 3.1811 -1.2949 C.3 1 noname -0.0519 19 C12 0.1968 0.5577 -3.4639 C.3 1 noname -0.0519 20 O5 0.3431 -2.4067 0.0860 O.3 1 noname -0.2661 21 C13 1.7642 -4.1424 0.7957 C.3 1 noname -0.0002 22 H1 5.9365 -2.0626 -3.3549 H 1 noname 0.2214 23 H2 3.7802 0.7534 -3.9725 H 1 noname 0.0714 24 H3 2.1295 -0.6797 -4.4793 H 1 noname 0.0315 25 H4 3.4601 -1.9565 -4.8834 H 1 noname 0.0315 26 H5 3.7451 -0.4415 -0.4689 H 1 noname 0.0725 27 H6 3.1876 -2.9727 -2.8376 H 1 noname 0.0487 28 H7 1.2587 -1.0675 -1.5376 H 1 noname 0.0601 29 H8 0.4276 -2.0214 -3.6994 H 1 noname 0.1187 30 H9 1.0535 -3.6550 -3.6994 H 1 noname 0.1187 31 H10 1.7656 3.3609 -0.6780 H 1 noname 0.0432 32 H11 1.4010 3.7665 -2.4854 H 1 noname 0.0432 33 H12 1.1949 2.4104 -3.8467 H 1 noname 0.0432 34 H13 2.2994 0.8887 -3.6762 H 1 noname 0.0432 35 H14 -0.4105 3.1852 -0.2148 H 1 noname 0.0243 36 H15 -0.6995 4.0835 -1.7240 H 1 noname 0.0243 37 H16 -0.7488 2.3042 -1.7240 H 1 noname 0.0243 38 H17 -0.1554 0.2984 -2.4655 H 1 noname 0.0243 39 H18 -0.5924 1.0819 -4.0029 H 1 noname 0.0243 40 H19 0.4627 -0.3517 -4.0029 H 1 noname 0.0243 41 H20 0.1208 -2.2979 1.0135 H 1 noname 0.2195 42 H21 1.7074 -3.8632 1.8478 H 1 noname 0.0317 43 H22 1.0101 -4.8990 0.5793 H 1 noname 0.0317 44 H23 2.7542 -4.5439 0.5793 H 1 noname 0.0317 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 8 10 1 12 9 12 2 13 9 13 1 14 10 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 15 18 1 19 16 19 1 20 17 20 1 21 17 21 1 22 3 22 1 23 4 23 1 24 6 24 1 25 6 25 1 26 7 26 1 27 8 27 1 28 10 28 1 29 11 29 1 30 11 30 1 31 15 31 1 32 15 32 1 33 16 33 1 34 16 34 1 35 18 35 1 36 18 36 1 37 18 37 1 38 19 38 1 39 19 39 1 40 19 40 1 41 20 41 1 42 21 42 1 43 21 43 1 44 21 44 1 @SUBSTRUCTURE 1 noname 1