@MOLECULE DB04712 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.2389 -2.2925 -0.7433 O.3 1 noname -0.3824 2 C1 0.3510 -1.5231 0.0542 C.3 1 noname 0.1382 3 C2 0.1765 -0.1705 -0.5578 C.2 1 noname -0.0212 4 C3 -1.0409 -2.2242 0.1066 C.3 1 noname 0.1148 5 N1 0.7264 0.9969 -0.1791 N.2 1 noname -0.2181 6 N2 -0.7052 0.0469 -1.5576 N.3 1 noname -0.0266 7 O2 -1.7461 -1.7907 1.2603 O.3 1 noname -0.3870 8 C4 -1.9500 -2.0498 -1.1576 C.3 1 noname 0.1040 9 C5 0.1538 1.9527 -0.9349 C.2 1 noname 0.0259 10 C6 -0.7585 1.3664 -1.8044 C.2 1 noname -0.0559 11 C7 -1.5278 -0.9422 -2.1842 C.3 1 noname -0.0140 12 O3 -2.0719 -3.2953 -1.8285 O.3 1 noname -0.3881 13 C8 0.4455 3.3809 -0.8540 C.3 1 noname 0.0438 14 C9 -2.7794 -0.2754 -2.7585 C.3 1 noname 0.0648 15 N3 0.1494 3.8484 0.4429 N.3 1 noname -0.1414 16 O4 -3.5957 -1.2569 -3.3803 O.3 1 noname -0.3942 17 C10 0.4171 5.1593 0.5171 C.2 1 noname -0.0357 18 C11 0.2028 5.8461 1.7064 C.2 1 noname -0.0695 19 C12 0.9091 5.8323 -0.5952 C.2 1 noname -0.0695 20 C13 0.4805 7.2059 1.7835 C.2 1 noname -0.0654 21 C14 1.1867 7.1921 -0.5181 C.2 1 noname -0.0654 22 C15 0.9724 7.8789 0.6712 C.2 1 noname -0.0926 23 H1 1.8232 -2.7988 -0.1742 H 1 noname 0.2111 24 H2 0.8370 -1.4386 1.0262 H 1 noname 0.0711 25 H3 -0.8595 -3.2908 0.2393 H 1 noname 0.0660 26 H4 -2.0492 -2.5549 1.7561 H 1 noname 0.2107 27 H5 -2.9471 -1.7921 -0.8004 H 1 noname 0.0649 28 H6 -1.3972 1.8514 -2.5427 H 1 noname 0.0811 29 H7 -0.9008 -1.3463 -2.9790 H 1 noname 0.0561 30 H8 -2.1410 -4.0016 -1.1820 H 1 noname 0.2106 31 H9 1.5213 3.5013 -0.9819 H 1 noname 0.0499 32 H10 -0.2438 3.8925 -1.5258 H 1 noname 0.0499 33 H11 -3.3693 0.1088 -1.9264 H 1 noname 0.0584 34 H12 -2.4676 0.3939 -3.5603 H 1 noname 0.0584 35 H13 -0.2089 3.3122 1.2201 H 1 noname 0.1285 36 H14 -4.0330 -1.7828 -2.7067 H 1 noname 0.2101 37 H15 -0.1829 5.3184 2.5787 H 1 noname 0.0639 38 H16 1.0771 5.2937 -1.5278 H 1 noname 0.0639 39 H17 0.3125 7.7445 2.7161 H 1 noname 0.0623 40 H18 1.5725 7.7198 -1.3904 H 1 noname 0.0623 41 H19 1.1902 8.9452 0.7316 H 1 noname 0.0622 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 8 12 1 12 8 11 1 13 9 13 1 14 9 10 2 15 11 14 1 16 13 15 1 17 14 16 1 18 15 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 21 22 1 25 1 23 1 26 2 24 1 27 4 25 1 28 7 26 1 29 8 27 1 30 10 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 14 33 1 36 14 34 1 37 15 35 1 38 16 36 1 39 18 37 1 40 19 38 1 41 20 39 1 42 21 40 1 43 22 41 1 @SUBSTRUCTURE 1 noname 1