@MOLECULE DB01053 41 43 1 SMALL USER_CHARGES @ATOM 1 S1 2.6828 -0.6991 1.2871 S.3 1 noname -0.1316 2 C1 1.3499 -1.9614 1.2534 C.3 1 noname 0.0376 3 C2 1.8080 0.6674 0.4211 C.3 1 noname 0.0887 4 C3 0.1975 -0.9352 1.3670 C.3 1 noname 0.1181 5 C4 1.4116 -2.8024 2.5300 C.3 1 noname -0.0486 6 C5 1.2714 -2.7457 -0.0580 C.3 1 noname -0.0486 7 N1 0.3884 0.3492 0.5770 N.3 1 noname -0.0432 8 C6 1.6950 2.0110 1.1079 C.3 1 noname 0.1134 9 C7 -1.0578 -1.5675 0.9720 C.2 1 noname 0.1448 10 C8 0.2730 1.5405 1.4520 C.2 1 noname 0.0603 11 N2 2.4857 2.0101 2.2753 N.3 1 noname -0.0691 12 O1 -2.0050 -1.6377 1.7846 O.2 1 noname -0.2489 13 O2 -1.1955 -2.0763 -0.2708 O.3 1 noname -0.2134 14 O3 -0.6328 1.9897 2.1870 O.2 1 noname -0.2864 15 C9 3.0353 3.1510 2.7133 C.2 1 noname 0.0432 16 O4 2.8469 4.2162 2.0868 O.2 1 noname -0.2945 17 C10 3.8540 3.1501 3.9221 C.3 1 noname 0.0464 18 C11 4.3331 4.5037 4.1865 C.2 1 noname -0.0512 19 C12 5.1375 4.7526 5.2924 C.2 1 noname -0.0548 20 C13 3.9848 5.5434 3.3323 C.2 1 noname -0.0548 21 C14 5.5935 6.0413 5.5441 C.2 1 noname -0.0599 22 C15 4.4408 6.8321 3.5840 C.2 1 noname -0.0599 23 C16 5.2452 7.0811 4.6899 C.2 1 noname -0.0615 24 H1 2.1930 0.8669 -0.5789 H 1 noname 0.0611 25 H2 0.1267 -0.6342 2.4122 H 1 noname 0.0595 26 H3 1.3990 -3.8606 2.2689 H 1 noname 0.0245 27 H4 2.3288 -2.5729 3.0723 H 1 noname 0.0245 28 H5 0.5509 -2.5729 3.1582 H 1 noname 0.0245 29 H6 1.2842 -3.8143 0.1565 H 1 noname 0.0245 30 H7 0.3485 -2.4907 -0.5791 H 1 noname 0.0245 31 H8 2.1253 -2.4907 -0.6855 H 1 noname 0.0245 32 H9 1.9694 2.9714 0.6715 H 1 noname 0.0592 33 H10 2.6627 1.1721 2.8107 H 1 noname 0.1319 34 H11 -1.1906 -3.0353 -0.2263 H 1 noname 0.2213 35 H12 3.1951 2.8825 4.7482 H 1 noname 0.0411 36 H13 4.7325 2.5419 3.7067 H 1 noname 0.0411 37 H14 5.4106 3.9373 5.9623 H 1 noname 0.0625 38 H15 3.3540 5.3482 2.4650 H 1 noname 0.0625 39 H16 6.2243 6.2365 6.4114 H 1 noname 0.0622 40 H17 4.1677 7.6475 2.9141 H 1 noname 0.0622 41 H18 5.6029 8.0916 4.8873 H 1 noname 0.0622 @BOND 1 1 2 1 2 3 1 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 7 1 10 7 10 1 11 8 11 1 12 8 10 1 13 9 12 2 14 9 13 1 15 10 14 2 16 11 15 1 17 15 16 2 18 15 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 3 24 1 27 4 25 1 28 5 26 1 29 5 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 6 31 1 34 8 32 1 35 11 33 1 36 13 34 1 37 17 35 1 38 17 36 1 39 19 37 1 40 20 38 1 41 21 39 1 42 22 40 1 43 23 41 1 @SUBSTRUCTURE 1 noname 1