@MOLECULE 118984426 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 5.1741 -0.0608 -1.2697 O.3 1 noname -0.2730 2 O2 7.4390 -1.5314 1.2047 O.3 1 noname -0.3892 3 N1 4.9558 -2.5324 2.1438 N.3 1 noname -0.3118 4 C1 6.8385 3.9245 -1.5957 C.3 1 noname -0.0341 5 C2 8.2621 4.2575 -3.2535 C.3 1 noname -0.0405 6 C3 6.8439 2.5496 -2.3512 C.3 1 noname 0.0262 7 C4 7.0279 4.9693 -2.6975 C.3 1 noname -0.0470 8 C5 7.8055 2.8130 -3.5471 C.3 1 noname -0.0431 9 C6 8.1458 4.2552 -0.8329 C.3 1 noname -0.0496 10 C7 9.1671 4.3674 -2.0009 C.3 1 noname -0.0501 11 C8 5.4866 2.0708 -2.7544 C.2 1 noname -0.0259 12 C9 4.8246 0.9155 -2.2025 C.2 1 noname -0.0045 13 C10 4.7780 2.8617 -3.7378 C.2 1 noname -0.0548 14 C11 3.5105 0.6460 -2.6777 C.2 1 noname -0.0322 15 C12 3.4851 2.5684 -4.1596 C.2 1 noname -0.0737 16 C13 2.8426 1.4406 -3.6303 C.2 1 noname -0.0600 17 C14 6.3575 -0.1687 -0.4625 C.3 1 noname 0.0806 18 C15 6.2692 -1.4247 0.4067 C.3 1 noname 0.0904 19 C16 5.0402 -1.3322 1.3133 C.3 1 noname 0.0239 20 C17 3.7814 -2.4440 3.0101 C.3 1 noname 0.0012 21 C18 3.6931 -3.7000 3.8793 C.3 1 noname -0.0500 22 C19 2.5210 -2.3291 2.1503 C.3 1 noname -0.0500 23 H1 5.9476 4.0754 -0.9706 H 1 noname 0.0309 24 H2 8.6451 4.6948 -4.1737 H 1 noname 0.0303 25 H3 7.4053 1.8250 -1.7891 H 1 noname 0.0356 26 H4 6.2107 4.8931 -3.4148 H 1 noname 0.0272 27 H5 7.1815 5.9942 -2.3600 H 1 noname 0.0272 28 H6 7.2403 2.7929 -4.4790 H 1 noname 0.0276 29 H7 8.6259 2.0987 -3.6166 H 1 noname 0.0276 30 H8 8.0457 5.2240 -0.3435 H 1 noname 0.0270 31 H9 8.4165 3.5112 -0.0837 H 1 noname 0.0270 32 H10 9.6385 5.3499 -1.9782 H 1 noname 0.0269 33 H11 9.9045 3.5648 -2.0134 H 1 noname 0.0269 34 H12 5.1853 3.6805 -4.1933 H 1 noname 0.0626 35 H13 3.0031 -0.1708 -2.3190 H 1 noname 0.0650 36 H14 3.0199 3.1661 -4.8506 H 1 noname 0.0622 37 H15 1.9037 1.2099 -3.9480 H 1 noname 0.0623 38 H16 6.4427 0.7102 0.1766 H 1 noname 0.0599 39 H17 7.2331 -0.2346 -1.1083 H 1 noname 0.0599 40 H18 6.1840 -2.3036 -0.2324 H 1 noname 0.0638 41 H19 4.1422 -1.2504 0.7008 H 1 noname 0.0455 42 H20 5.1254 -0.4534 1.9524 H 1 noname 0.0455 43 H21 5.7977 -2.6092 2.7181 H 1 noname 0.1225 44 H22 3.8666 -1.5652 3.6492 H 1 noname 0.0459 45 H23 8.2262 -1.5906 0.6240 H 1 noname 0.2106 46 H24 2.8175 -3.6341 4.5251 H 1 noname 0.0246 47 H25 3.6078 -4.5789 3.2402 H 1 noname 0.0246 48 H26 4.5910 -3.7819 4.4918 H 1 noname 0.0246 49 H27 1.6454 -2.2632 2.7962 H 1 noname 0.0246 50 H28 2.4358 -3.2080 1.5113 H 1 noname 0.0246 51 H29 2.5839 -1.4343 1.5311 H 1 noname 0.0246 @BOND 1 1 12 1 2 1 17 1 3 2 18 1 4 2 45 1 5 3 19 1 6 3 20 1 7 3 43 1 8 4 6 1 9 4 7 1 10 4 9 1 11 4 23 1 12 5 7 1 13 5 8 1 14 5 10 1 15 5 24 1 16 6 8 1 17 6 11 1 18 6 25 1 19 7 26 1 20 7 27 1 21 8 28 1 22 8 29 1 23 9 10 1 24 9 30 1 25 9 31 1 26 10 32 1 27 10 33 1 28 11 12 1 29 11 13 2 30 12 14 2 31 13 15 1 32 13 34 1 33 14 16 1 34 14 35 1 35 15 16 2 36 15 36 1 37 16 37 1 38 17 18 1 39 17 38 1 40 17 39 1 41 18 19 1 42 18 40 1 43 19 41 1 44 19 42 1 45 20 21 1 46 20 22 1 47 20 44 1 48 21 46 1 49 21 47 1 50 21 48 1 51 22 49 1 52 22 50 1 53 22 51 1 @SUBSTRUCTURE 1 noname 1