@MOLECULE 60150535 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9551 -0.7006 2.9877 O.3 1 noname -0.2412 2 O2 2.0577 -2.6289 2.7769 O.3 1 noname -0.2741 3 O3 3.1486 -1.8866 -0.2239 O.2 1 noname -0.2965 4 N1 0.2519 1.6283 -1.0735 N.3 1 noname -0.0314 5 N2 -2.3986 0.8758 2.0036 N.2 1 noname -0.2550 6 N3 4.0738 -0.1341 -1.1809 N.3 1 noname -0.0875 7 N4 5.2194 0.5751 6.1783 N.1 1 noname -0.1838 8 C1 1.0547 -0.2011 0.8321 C.3 1 noname 0.0484 9 C2 -0.2451 0.5315 0.9831 C.2 1 noname 0.0101 10 C3 1.8816 0.0934 -0.3678 C.2 1 noname 0.0383 11 C4 -0.6038 1.4472 -0.0261 C.2 1 noname -0.0017 12 C5 1.9115 -0.1262 2.0645 C.2 1 noname -0.0087 13 C6 1.4032 1.0086 -1.2647 C.2 1 noname -0.0616 14 C7 -1.1974 0.2279 2.0049 C.2 1 noname 0.0534 15 C8 -1.8579 2.1008 0.0077 C.2 1 noname -0.0361 16 C9 2.3284 -1.2667 2.8476 C.2 1 noname 0.0206 17 C10 2.4169 1.1697 2.4157 C.2 1 noname -0.0307 18 C11 3.0350 -0.6829 -0.5588 C.2 1 noname 0.0222 19 C12 1.9318 1.3968 -2.5556 C.3 1 noname -0.0289 20 C13 -2.7401 1.7849 1.0619 C.2 1 noname -0.0031 21 C14 -2.2443 3.0925 -1.0215 C.3 1 noname 0.0083 22 C15 3.2179 -1.0319 3.9270 C.2 1 noname 0.0138 23 C16 3.3007 1.3562 3.4954 C.2 1 noname -0.0269 24 C17 3.7030 0.2499 4.2618 C.2 1 noname 0.0037 25 C18 -1.6074 -1.9555 2.7232 C.3 1 noname 0.0523 26 C19 1.3572 -3.3274 1.7448 C.3 1 noname 0.0423 27 C20 -1.2966 -2.9397 3.8526 C.3 1 noname -0.0410 28 C21 4.5170 0.4207 5.2879 C.1 1 noname 0.0619 29 H1 0.6444 -1.1762 0.5893 H 1 noname 0.0457 30 H2 -0.2505 1.6403 -1.9031 H 1 noname 0.1339 31 H3 2.1770 2.0089 1.8640 H 1 noname 0.0627 32 H4 2.0441 0.5126 -3.1831 H 1 noname 0.0290 33 H5 1.2462 2.0966 -3.0335 H 1 noname 0.0290 34 H6 2.9030 1.8733 -2.4222 H 1 noname 0.0290 35 H7 -3.6507 2.2370 1.1450 H 1 noname 0.0843 36 H8 -3.1439 2.7522 -1.5344 H 1 noname 0.0281 37 H9 -2.4391 4.0534 -0.5452 H 1 noname 0.0281 38 H10 -1.4344 3.2020 -1.7427 H 1 noname 0.0281 39 H11 3.5234 -1.8330 4.4916 H 1 noname 0.0664 40 H12 3.6465 2.3073 3.7092 H 1 noname 0.0636 41 H13 4.7305 -0.6852 -1.6248 H 1 noname 0.1274 42 H14 4.1457 0.8297 -1.1582 H 1 noname 0.1274 43 H15 -2.6845 -1.7995 2.6633 H 1 noname 0.0569 44 H16 -1.2459 -2.3608 1.7782 H 1 noname 0.0569 45 H17 1.3149 -4.3889 1.9887 H 1 noname 0.0535 46 H18 0.3445 -2.9330 1.6620 H 1 noname 0.0535 47 H19 1.8782 -3.1929 0.7969 H 1 noname 0.0535 48 H20 -1.7908 -3.8904 3.6523 H 1 noname 0.0254 49 H21 -1.6582 -2.5344 4.7976 H 1 noname 0.0254 50 H22 -0.2195 -3.0957 3.9125 H 1 noname 0.0254 @BOND 1 1 14 1 2 1 25 1 3 2 16 1 4 2 26 1 5 3 18 2 6 4 11 1 7 4 13 1 8 4 30 1 9 5 14 2 10 5 20 1 11 6 18 1 12 6 41 1 13 6 42 1 14 7 28 3 15 8 9 1 16 8 10 1 17 8 12 1 18 8 29 1 19 9 11 2 20 9 14 1 21 10 13 2 22 10 18 1 23 11 15 1 24 12 16 2 25 12 17 1 26 13 19 1 27 15 20 2 28 15 21 1 29 16 22 1 30 17 23 2 31 17 31 1 32 19 32 1 33 19 33 1 34 19 34 1 35 20 35 1 36 21 36 1 37 21 37 1 38 21 38 1 39 22 24 2 40 22 39 1 41 23 24 1 42 23 40 1 43 24 28 1 44 25 27 1 45 25 43 1 46 25 44 1 47 26 45 1 48 26 46 1 49 26 47 1 50 27 48 1 51 27 49 1 52 27 50 1 @SUBSTRUCTURE 1 noname 1