@MOLECULE 72710639 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 6.7584 1.5185 4.3652 O.3 1 noname -0.3777 2 O2 7.5832 4.4453 2.2652 O.3 1 noname -0.3903 3 O3 4.5533 4.9793 3.9374 O.3 1 noname -0.2079 4 O4 4.2328 4.5433 1.7512 O.2 1 noname -0.2523 5 O5 -3.2871 2.4502 -2.4816 O.3 1 noname -0.2759 6 N1 4.5331 2.9444 -0.6822 N.3 1 noname -0.2943 7 N2 0.9405 2.8382 -0.1135 N.3 1 noname -0.0836 8 C1 5.1476 1.6403 1.8512 C.3 1 noname -0.0206 9 C2 6.2993 1.9167 0.8233 C.3 1 noname -0.0222 10 C3 3.7828 1.3291 1.1589 C.3 1 noname -0.0280 11 C4 5.0828 2.6705 3.0650 C.3 1 noname 0.0770 12 C5 3.4149 2.5456 0.2565 C.3 1 noname 0.0485 13 C6 5.8874 3.0949 -0.0988 C.3 1 noname 0.0021 14 C7 7.6698 2.1795 1.5072 C.3 1 noname -0.0201 15 C8 6.4916 2.7580 3.7415 C.3 1 noname 0.0955 16 C9 7.6441 3.1055 2.7489 C.3 1 noname 0.0814 17 C10 2.1613 2.4155 -0.5065 C.2 1 noname -0.1118 18 C11 4.6731 2.2617 -1.9934 C.3 1 noname 0.0030 19 C12 2.1791 1.9286 -1.8075 C.2 1 noname -0.0278 20 C13 3.4007 1.5768 -2.5718 C.3 1 noname 0.0257 21 C14 4.5912 4.1417 2.8794 C.2 1 noname 0.1421 22 C15 0.8350 1.9445 -2.1855 C.2 1 noname -0.0378 23 C16 0.1107 2.5342 -1.1175 C.2 1 noname -0.0794 24 C17 5.7624 1.2565 5.3428 C.3 1 noname 0.0361 25 C18 0.1905 1.5009 -3.3777 C.2 1 noname -0.0292 26 C19 -1.3093 2.7233 -1.1748 C.2 1 noname -0.0118 27 C20 -1.2184 1.6852 -3.4436 C.2 1 noname -0.0208 28 C21 -1.9520 2.2906 -2.3618 C.2 1 noname 0.0108 29 C22 4.7400 6.3739 3.7459 C.3 1 noname 0.0453 30 C23 -3.5621 3.7137 -3.0684 C.3 1 noname 0.0423 31 H1 5.3927 0.6779 2.2855 H 1 noname 0.0316 32 H2 6.4640 1.0339 0.1825 H 1 noname 0.0320 33 H3 3.0126 1.1939 1.9183 H 1 noname 0.0289 34 H4 3.9156 0.4569 0.5188 H 1 noname 0.0289 35 H5 4.3519 2.2840 3.7894 H 1 noname 0.0440 36 H6 3.1920 3.3448 0.9397 H 1 noname 0.0531 37 H7 5.9405 4.0293 0.4598 H 1 noname 0.0433 38 H8 6.6247 3.1741 -0.8976 H 1 noname 0.0433 39 H9 8.1316 1.2285 1.7726 H 1 noname 0.0297 40 H10 8.3558 2.5978 0.7707 H 1 noname 0.0297 41 H11 6.4751 3.4813 4.5589 H 1 noname 0.0638 42 H12 8.5981 3.0090 3.2746 H 1 noname 0.0627 43 H13 5.0740 2.9617 -2.7265 H 1 noname 0.0434 44 H14 5.4328 1.4862 -1.8963 H 1 noname 0.0434 45 H15 3.2735 1.8680 -3.6144 H 1 noname 0.0330 46 H16 3.4835 0.4901 -2.5557 H 1 noname 0.0330 47 H17 0.7126 3.2724 0.7235 H 1 noname 0.1525 48 H18 7.5652 5.0658 3.0235 H 1 noname 0.2105 49 H19 5.9681 0.3003 5.8239 H 1 noname 0.0529 50 H20 4.7840 1.2191 4.8637 H 1 noname 0.0529 51 H21 5.7705 2.0489 6.0911 H 1 noname 0.0529 52 H22 0.7124 1.0738 -4.1430 H 1 noname 0.0630 53 H23 -1.8280 3.1455 -0.4047 H 1 noname 0.0670 54 H24 -1.7215 1.3813 -4.2772 H 1 noname 0.0650 55 H25 4.6765 6.8843 4.7070 H 1 noname 0.0536 56 H26 3.9664 6.7560 3.0798 H 1 noname 0.0536 57 H27 5.7204 6.5520 3.3040 H 1 noname 0.0536 58 H28 -4.6401 3.8425 -3.1652 H 1 noname 0.0535 59 H29 -3.1570 4.5038 -2.4361 H 1 noname 0.0535 60 H30 -3.1001 3.7646 -4.0544 H 1 noname 0.0535 @BOND 1 15 1 1 2 1 24 1 3 16 2 1 4 2 48 1 5 3 21 1 6 3 29 1 7 4 21 2 8 5 28 1 9 5 30 1 10 6 12 1 11 6 13 1 12 6 18 1 13 7 17 1 14 7 23 1 15 7 47 1 16 8 9 1 17 8 10 1 18 8 11 1 19 8 31 1 20 9 13 1 21 9 14 1 22 9 32 1 23 10 12 1 24 10 33 1 25 10 34 1 26 11 15 1 27 11 21 1 28 11 35 1 29 12 17 1 30 12 36 1 31 13 37 1 32 13 38 1 33 14 16 1 34 14 39 1 35 14 40 1 36 15 16 1 37 15 41 1 38 16 42 1 39 17 19 2 40 18 20 1 41 18 43 1 42 18 44 1 43 19 20 1 44 19 22 1 45 20 45 1 46 20 46 1 47 22 23 2 48 22 25 1 49 23 26 1 50 24 49 1 51 24 50 1 52 24 51 1 53 25 27 2 54 25 52 1 55 26 28 2 56 26 53 1 57 27 28 1 58 27 54 1 59 29 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 30 60 1 @SUBSTRUCTURE 1 noname 1