@MOLECULE DB06603 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 11.8718 -8.3822 2.2013 O.3 1 noname -0.1992 2 N1 10.8319 -7.6842 2.0230 N.2 1 noname -0.1773 3 C1 10.0135 -7.9857 1.0930 C.2 1 noname 0.0392 4 O2 10.2512 -9.0260 0.3162 O.3 1 noname -0.2518 5 C2 8.9202 -7.2518 0.9056 C.2 1 noname 0.0247 6 C3 8.0664 -7.5663 -0.0645 C.2 1 noname -0.0218 7 C4 6.9485 -6.8159 -0.2561 C.2 1 noname -0.0438 8 C5 6.3523 -6.1697 0.8204 C.2 1 noname -0.0475 9 C6 6.4021 -6.6953 -1.5285 C.2 1 noname -0.0475 10 C7 5.2096 -5.4027 0.6246 C.2 1 noname -0.0498 11 C8 5.2594 -5.9284 -1.7244 C.2 1 noname -0.0498 12 C9 4.6632 -5.2821 -0.6478 C.2 1 noname -0.0479 13 C10 3.4631 -4.4766 -0.8535 C.3 1 noname 0.0206 14 N2 3.0910 -4.5087 -2.2670 N.3 1 noname -0.3123 15 C11 1.8892 -3.7020 -2.4730 C.3 1 noname -0.0004 16 C12 1.4998 -3.7356 -3.9523 C.3 1 noname 0.0224 17 C13 0.2996 -2.9301 -4.1580 C.2 1 noname -0.0397 18 C14 -1.0251 -3.3569 -4.0906 C.2 1 noname -0.0356 19 C15 0.2366 -1.5669 -4.4644 C.2 1 noname -0.1225 20 C16 -1.8442 -2.2406 -4.3263 C.2 1 noname -0.0969 21 C17 -1.5563 -4.6769 -3.9524 C.2 1 noname -0.0402 22 N3 -1.0544 -1.1741 -4.5464 N.3 1 noname -0.0871 23 C18 1.3924 -0.6978 -4.6656 C.3 1 noname 0.0049 24 C19 -3.2697 -2.3517 -4.4204 C.2 1 noname -0.0463 25 C20 -2.9705 -4.8090 -4.0954 C.2 1 noname -0.0540 26 C21 -3.8102 -3.6685 -4.3185 C.2 1 noname -0.0514 27 H1 12.0289 -8.4876 3.1424 H 1 noname 0.2482 28 H2 10.4275 -9.7975 0.8596 H 1 noname 0.2199 29 H3 8.7238 -6.3927 1.5471 H 1 noname 0.0668 30 H4 8.2805 -8.4291 -0.6953 H 1 noname 0.0630 31 H5 6.7807 -6.2643 1.8182 H 1 noname 0.0629 32 H6 6.8696 -7.2021 -2.3727 H 1 noname 0.0629 33 H7 4.7421 -4.8959 1.4688 H 1 noname 0.0626 34 H8 4.8310 -5.8338 -2.7221 H 1 noname 0.0626 35 H9 2.6584 -4.9658 -0.3047 H 1 noname 0.0478 36 H10 3.7327 -3.4462 -0.6220 H 1 noname 0.0478 37 H11 3.5874 -5.0104 -2.9895 H 1 noname 0.1225 38 H12 1.0958 -4.1969 -1.9129 H 1 noname 0.0431 39 H13 2.1702 -2.6772 -2.2302 H 1 noname 0.0431 40 H14 2.2928 -3.2405 -4.5128 H 1 noname 0.0329 41 H15 1.2184 -4.7602 -4.1955 H 1 noname 0.0329 42 H16 -0.9175 -5.5364 -3.7490 H 1 noname 0.0629 43 H17 -1.3763 -0.2367 -4.7405 H 1 noname 0.1524 44 H18 1.7932 -0.3964 -3.6978 H 1 noname 0.0293 45 H19 2.1582 -1.2354 -5.2246 H 1 noname 0.0293 46 H20 1.0885 0.1872 -5.2246 H 1 noname 0.0293 47 H21 -3.9093 -1.4805 -4.5621 H 1 noname 0.0642 48 H22 -3.4183 -5.8008 -4.0330 H 1 noname 0.0622 49 H23 -4.8873 -3.8062 -4.4131 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 3 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 17 19 2 20 18 20 2 21 18 21 1 22 19 22 1 23 19 23 1 24 20 24 1 25 20 22 1 26 21 25 2 27 24 26 2 28 25 26 1 29 1 27 1 30 4 28 1 31 5 29 1 32 6 30 1 33 8 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 13 35 1 38 13 36 1 39 14 37 1 40 15 38 1 41 15 39 1 42 16 40 1 43 16 41 1 44 21 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 49 24 47 1 50 25 48 1 51 26 49 1 @SUBSTRUCTURE 1 noname 1