@MOLECULE DB00843 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0846 3.5503 -1.1811 O.2 1 noname -0.2962 2 C1 -0.2125 2.3076 -1.2235 C.2 1 noname 0.0959 3 C2 -1.3947 1.5024 -1.0773 C.2 1 noname -0.0173 4 C3 0.8578 1.2132 -1.4477 C.3 1 noname 0.0266 5 C4 -1.1538 0.1294 -1.3247 C.2 1 noname -0.0135 6 C5 -2.6757 2.0055 -0.7413 C.2 1 noname 0.0208 7 C6 0.2397 -0.1705 -1.6069 C.3 1 noname -0.0169 8 C7 1.9240 1.2510 -0.3196 C.3 1 noname -0.0399 9 C8 -2.1939 -0.8322 -1.2845 C.2 1 noname -0.0045 10 C9 -3.7246 1.0474 -0.6839 C.2 1 noname 0.0385 11 C10 2.7235 2.6006 -0.3546 C.3 1 noname -0.0383 12 C11 -3.4917 -0.3409 -0.9569 C.2 1 noname 0.0449 13 O2 -4.9713 1.4551 -0.3644 O.3 1 noname -0.2662 14 C12 3.6267 2.7698 0.9158 C.3 1 noname -0.0375 15 C13 3.3811 2.8937 -1.7597 C.3 1 noname -0.0375 16 O3 -4.5277 -1.2047 -0.9024 O.3 1 noname -0.2651 17 C14 -5.1451 1.3873 1.0433 C.3 1 noname 0.0424 18 C15 4.9808 3.4848 0.6745 C.3 1 noname -0.0012 19 C16 4.8971 2.5901 -1.8003 C.3 1 noname -0.0012 20 C17 -5.1376 -1.2937 -2.1817 C.3 1 noname 0.0424 21 N1 5.6282 3.1952 -0.6474 N.3 1 noname -0.2990 22 C18 6.8790 2.4706 -0.4291 C.3 1 noname 0.0234 23 C19 7.7772 3.2845 0.3849 C.2 1 noname -0.0487 24 C20 9.0354 2.8018 0.7258 C.2 1 noname -0.0531 25 C21 7.3742 4.5419 0.8190 C.2 1 noname -0.0531 26 C22 9.8905 3.5766 1.5007 C.2 1 noname -0.0595 27 C23 8.2293 5.3168 1.5939 C.2 1 noname -0.0595 28 C24 9.4875 4.8341 1.9348 C.2 1 noname -0.0613 29 H1 1.3531 1.4136 -2.3978 H 1 noname 0.0390 30 H2 -2.8437 3.0634 -0.5395 H 1 noname 0.0658 31 H3 0.3129 -0.4802 -2.6494 H 1 noname 0.0323 32 H4 0.6101 -0.8238 -0.8170 H 1 noname 0.0323 33 H5 1.3746 1.2370 0.6217 H 1 noname 0.0277 34 H6 2.6375 0.4586 -0.5460 H 1 noname 0.0277 35 H7 -2.0070 -1.8857 -1.4929 H 1 noname 0.0654 36 H8 2.0164 3.4250 -0.2621 H 1 noname 0.0304 37 H9 3.0718 3.4240 1.5883 H 1 noname 0.0282 38 H10 3.8871 1.7592 1.2304 H 1 noname 0.0282 39 H11 2.9245 2.1977 -2.4633 H 1 noname 0.0282 40 H12 3.2935 3.9681 -1.9213 H 1 noname 0.0282 41 H13 -5.1836 0.3435 1.3549 H 1 noname 0.0535 42 H14 -4.3094 1.8833 1.5369 H 1 noname 0.0535 43 H15 -6.0759 1.8833 1.3187 H 1 noname 0.0535 44 H16 4.7610 4.5521 0.6510 H 1 noname 0.0430 45 H17 5.6714 3.0867 1.4179 H 1 noname 0.0430 46 H18 5.0060 1.5122 -1.6810 H 1 noname 0.0430 47 H19 5.2936 3.0830 -2.6879 H 1 noname 0.0430 48 H20 -5.2660 -2.3421 -2.4509 H 1 noname 0.0535 49 H21 -6.1109 -0.8036 -2.1550 H 1 noname 0.0535 50 H22 -4.5042 -0.8036 -2.9211 H 1 noname 0.0535 51 H23 6.6330 1.5880 0.1613 H 1 noname 0.0481 52 H24 7.3530 2.3592 -1.4043 H 1 noname 0.0481 53 H25 9.3514 1.8157 0.3854 H 1 noname 0.0626 54 H26 6.3876 4.9204 0.5517 H 1 noname 0.0626 55 H27 10.8771 3.1981 1.7680 H 1 noname 0.0622 56 H28 7.9133 6.3028 1.9343 H 1 noname 0.0622 57 H29 10.1581 5.4417 2.5424 H 1 noname 0.0622 @BOND 1 1 2 2 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 5 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 1 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 18 21 1 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 4 29 1 33 6 30 1 34 7 31 1 35 7 32 1 36 8 33 1 37 8 34 1 38 9 35 1 39 11 36 1 40 14 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 20 49 1 53 20 50 1 54 22 51 1 55 22 52 1 56 24 53 1 57 25 54 1 58 26 55 1 59 27 56 1 60 28 57 1 @SUBSTRUCTURE 1 noname 1