@MOLECULE 66712477 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1871 1.6257 5.2443 O.2 1 noname -0.2949 2 O2 5.2030 5.7781 -1.4666 O.3 1 noname -0.3786 3 N1 1.0953 6.0187 6.7657 N.3 1 noname -0.2977 4 N2 1.3010 3.2592 6.1044 N.3 1 noname -0.0662 5 N3 2.9812 4.0535 -0.6119 N.3 1 noname -0.2944 6 C1 0.7111 7.4194 6.5984 C.3 1 noname 0.0098 7 C2 1.9603 8.3010 6.6542 C.3 1 noname -0.0360 8 C3 1.0434 8.1953 7.8745 C.3 1 noname -0.0360 9 C4 2.0306 5.6256 5.6720 C.3 1 noname 0.0119 10 C5 -0.1322 5.1775 6.8912 C.3 1 noname 0.0119 11 C6 0.2526 3.6777 7.0822 C.3 1 noname 0.0190 12 C7 2.4881 4.1613 5.9100 C.3 1 noname 0.0190 13 C8 0.7742 2.3907 5.0136 C.2 1 noname 0.0151 14 C9 1.3691 2.4217 3.6724 C.2 1 noname -0.0105 15 C10 2.9448 2.6197 -0.2474 C.3 1 noname 0.0236 16 C11 3.2689 4.1903 -2.0706 C.3 1 noname 0.0222 17 C12 3.7282 4.9133 0.3667 C.3 1 noname 0.0222 18 C13 2.3734 2.4414 1.0926 C.2 1 noname -0.0315 19 C14 2.7359 2.0365 3.4735 C.2 1 noname -0.0151 20 C15 0.4885 2.7976 2.6039 C.2 1 noname -0.0151 21 C16 4.1513 5.4517 -2.4357 C.3 1 noname 0.0595 22 C17 5.1760 5.2627 -0.0977 C.3 1 noname 0.0595 23 C18 3.2515 2.0466 2.1485 C.2 1 noname -0.0375 24 C19 0.9984 2.7963 1.2863 C.2 1 noname -0.0375 25 H1 0.1288 7.7750 5.7483 H 1 noname 0.0467 26 H2 1.7664 9.2392 6.1342 H 1 noname 0.0283 27 H3 2.9256 7.7994 6.7220 H 1 noname 0.0283 28 H4 0.4141 9.0832 7.9341 H 1 noname 0.0283 29 H5 1.6171 7.7592 8.6923 H 1 noname 0.0283 30 H6 -0.7399 5.2851 5.9928 H 1 noname 0.0444 31 H7 -0.7613 5.5262 7.7102 H 1 noname 0.0444 32 H8 1.5175 5.6946 4.7128 H 1 noname 0.0444 33 H9 2.8901 6.2941 5.6223 H 1 noname 0.0444 34 H10 3.0687 3.8183 5.0537 H 1 noname 0.0449 35 H11 3.0438 4.1770 6.8476 H 1 noname 0.0449 36 H12 -0.6334 3.0560 6.9531 H 1 noname 0.0449 37 H13 0.6951 3.6168 8.0764 H 1 noname 0.0449 38 H14 2.3425 2.0751 -0.9746 H 1 noname 0.0481 39 H15 3.9805 2.2800 -0.2424 H 1 noname 0.0481 40 H16 3.1707 5.8335 0.5413 H 1 noname 0.0454 41 H17 3.7925 4.4060 1.3293 H 1 noname 0.0454 42 H18 2.3306 4.2308 -2.6237 H 1 noname 0.0454 43 H19 3.8266 3.2982 -2.3557 H 1 noname 0.0454 44 H20 3.3226 1.7624 4.2616 H 1 noname 0.0630 45 H21 -0.4797 3.0589 2.7905 H 1 noname 0.0630 46 H22 5.6056 6.0026 0.5776 H 1 noname 0.0579 47 H23 5.7419 4.3311 -0.0986 H 1 noname 0.0579 48 H24 3.5055 6.3184 -2.5767 H 1 noname 0.0579 49 H25 4.6023 5.3014 -3.4166 H 1 noname 0.0579 50 H26 4.2176 1.7806 1.9577 H 1 noname 0.0626 51 H27 0.4041 3.0412 0.4943 H 1 noname 0.0626 @BOND 1 1 13 2 2 2 21 1 3 2 22 1 4 3 6 1 5 3 9 1 6 3 10 1 7 4 11 1 8 4 12 1 9 4 13 1 10 5 15 1 11 5 16 1 12 5 17 1 13 6 7 1 14 6 8 1 15 6 25 1 16 7 8 1 17 7 26 1 18 7 27 1 19 8 28 1 20 8 29 1 21 9 12 1 22 9 32 1 23 9 33 1 24 10 11 1 25 10 30 1 26 10 31 1 27 11 36 1 28 11 37 1 29 12 34 1 30 12 35 1 31 13 14 1 32 14 19 2 33 14 20 1 34 15 18 1 35 15 38 1 36 15 39 1 37 16 21 1 38 16 42 1 39 16 43 1 40 17 22 1 41 17 40 1 42 17 41 1 43 18 23 2 44 18 24 1 45 19 23 1 46 19 44 1 47 20 24 2 48 20 45 1 49 21 48 1 50 21 49 1 51 22 46 1 52 22 47 1 53 23 50 1 54 24 51 1 @SUBSTRUCTURE 1 noname 1