@MOLECULE 59964283 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7684 1.0289 2.0464 O.3 1 noname -0.3870 2 O2 4.1824 -1.7843 -0.4300 O.3 1 noname -0.2794 3 O3 -4.1594 9.0319 -3.5645 O.3 1 noname -0.2784 4 O4 5.1424 1.6550 2.6932 O.2 1 noname -0.2823 5 N1 -2.1446 2.5690 0.1010 N.3 1 noname -0.3134 6 N2 4.0032 0.1033 1.5411 N.3 1 noname -0.1349 7 C1 -0.7171 0.6705 0.6733 C.3 1 noname 0.0916 8 C2 -0.8632 1.9269 -0.1875 C.3 1 noname 0.0256 9 C3 -2.2843 3.7695 -0.7215 C.3 1 noname -0.0006 10 C4 -3.6253 4.4414 -0.4195 C.3 1 noname 0.0109 11 C5 0.5626 0.0294 0.3851 C.2 1 noname -0.0475 12 C6 -3.7648 5.6404 -1.2409 C.2 1 noname -0.0676 13 C7 1.6941 0.3778 1.1134 C.2 1 noname -0.0165 14 C8 0.6494 -0.9295 -0.6174 C.2 1 noname -0.0418 15 C9 2.9124 -0.2326 0.8390 C.2 1 noname 0.0071 16 C10 -4.9096 6.4223 -1.1405 C.2 1 noname -0.0531 17 C11 -2.7528 5.9999 -2.1234 C.2 1 noname -0.0531 18 C12 1.8676 -1.5399 -0.8918 C.2 1 noname -0.0224 19 C13 2.9992 -1.1915 -0.1635 C.2 1 noname 0.0201 20 C14 -5.0425 7.5637 -1.9225 C.2 1 noname -0.0319 21 C15 -2.8856 7.1413 -2.9054 C.2 1 noname -0.0319 22 C16 -4.0305 7.9233 -2.8050 C.2 1 noname -0.0070 23 C17 4.1249 1.3417 2.0384 C.2 1 noname 0.1221 24 C18 -4.7856 8.6936 -4.7933 C.3 1 noname 0.0423 25 H1 -1.5289 -0.0210 0.4477 H 1 noname 0.0665 26 H2 -0.8239 1.6519 -1.2415 H 1 noname 0.0458 27 H3 -0.0514 2.6184 0.0381 H 1 noname 0.0458 28 H4 -2.2449 3.4945 -1.7755 H 1 noname 0.0431 29 H5 -1.4725 4.4610 -0.4959 H 1 noname 0.0431 30 H6 -4.4371 3.7499 -0.6452 H 1 noname 0.0329 31 H7 -3.6647 4.7165 0.6344 H 1 noname 0.0329 32 H8 -2.9058 1.9206 -0.1105 H 1 noname 0.1223 33 H9 1.6305 1.0815 1.8491 H 1 noname 0.0644 34 H10 -0.1810 -1.1852 -1.1518 H 1 noname 0.0627 35 H11 -5.6523 6.1585 -0.4930 H 1 noname 0.0626 36 H12 -1.9127 5.4261 -2.1971 H 1 noname 0.0626 37 H13 1.9313 -2.2436 -1.6274 H 1 noname 0.0650 38 H14 -0.6747 0.2241 2.5977 H 1 noname 0.2109 39 H15 -5.8825 8.1375 -1.8489 H 1 noname 0.0650 40 H16 -2.1430 7.4051 -3.5529 H 1 noname 0.0650 41 H17 4.7048 -0.5499 1.6893 H 1 noname 0.1369 42 H18 4.0678 -2.4295 -1.1587 H 1 noname 0.2182 43 H19 3.3871 2.0286 1.8825 H 1 noname 0.1234 44 H20 -4.8898 9.5887 -5.4065 H 1 noname 0.0535 45 H21 -5.7712 8.2723 -4.5949 H 1 noname 0.0535 46 H22 -4.1766 7.9600 -5.3216 H 1 noname 0.0535 @BOND 1 1 7 1 2 1 38 1 3 2 19 1 4 2 42 1 5 3 22 1 6 3 24 1 7 4 23 2 8 5 8 1 9 5 9 1 10 5 32 1 11 6 15 1 12 6 23 1 13 6 41 1 14 7 8 1 15 7 11 1 16 7 25 1 17 8 26 1 18 8 27 1 19 9 10 1 20 9 28 1 21 9 29 1 22 10 12 1 23 10 30 1 24 10 31 1 25 11 13 2 26 11 14 1 27 12 16 2 28 12 17 1 29 13 15 1 30 13 33 1 31 14 18 2 32 14 34 1 33 15 19 2 34 16 20 1 35 16 35 1 36 17 21 2 37 17 36 1 38 18 19 1 39 18 37 1 40 20 22 2 41 20 39 1 42 21 22 1 43 21 40 1 44 23 43 1 45 24 44 1 46 24 45 1 47 24 46 1 @SUBSTRUCTURE 1 noname 1