@MOLECULE 76970196 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 -3.5739 8.1867 -4.3052 O.3 1 noname -0.3328 2 O2 -5.8733 8.1961 -4.2936 O.3 1 noname -0.2402 3 O3 -3.3353 7.0247 -0.3037 O.3 1 noname -0.3873 4 O4 -8.5503 6.7711 -0.1515 O.3 1 noname -0.2640 5 O5 -5.0380 9.2309 -1.1641 O.3 1 noname -0.3849 6 O6 -1.2092 6.6204 -2.5226 O.3 1 noname -0.3869 7 O7 -10.8087 8.8774 0.0888 O.3 1 noname -0.3896 8 O8 -4.5177 5.8664 -5.8001 O.3 1 noname -0.2098 9 O9 -4.5800 4.9535 -3.7863 O.2 1 noname -0.2442 10 O10 -6.9170 10.7601 -4.8161 O.3 1 noname -0.2660 11 O11 -12.0738 4.9959 2.6793 O.3 1 noname -0.2824 12 O12 -9.1121 11.6244 -3.3643 O.3 1 noname -0.2741 13 O13 -7.6952 3.1277 2.8824 O.3 1 noname -0.2838 14 C1 -3.2432 7.6379 -1.5979 C.3 1 noname 0.1139 15 C2 -4.6532 8.1363 -2.0152 C.3 1 noname 0.1338 16 C3 -2.6329 6.6243 -2.6049 C.3 1 noname 0.1186 17 C4 -4.7135 8.6055 -3.5145 C.3 1 noname 0.1929 18 C5 -3.0839 6.8342 -4.0915 C.3 1 noname 0.1743 19 C6 -9.4956 7.1190 -1.1956 C.3 1 noname 0.1156 20 C7 -10.8706 7.5890 -0.5621 C.3 1 noname 0.0892 21 C8 -11.3787 6.7302 0.6317 C.3 1 noname 0.0431 22 C9 -8.8628 8.1080 -2.1895 C.2 1 noname -0.0351 23 C10 -10.3561 5.8588 1.2281 C.2 1 noname -0.0107 24 C11 -7.0457 8.5801 -3.7707 C.2 1 noname 0.0369 25 C12 -4.0716 5.8205 -4.5368 C.2 1 noname 0.1515 26 C13 -9.0035 5.8665 0.7946 C.2 1 noname 0.0142 27 C14 -7.7692 7.6590 -2.9667 C.2 1 noname -0.0192 28 C15 -9.2886 9.4486 -2.4188 C.2 1 noname -0.0209 29 C16 -7.5078 9.8979 -3.9698 C.2 1 noname 0.0506 30 C17 -10.7844 4.9807 2.2433 C.2 1 noname 0.0127 31 C18 -8.6229 10.3413 -3.2608 C.2 1 noname 0.0348 32 C19 -8.1021 4.9355 1.3607 C.2 1 noname -0.0160 33 C20 -9.8797 4.0642 2.7945 C.2 1 noname -0.0171 34 C21 -8.5462 4.0330 2.3484 C.2 1 noname 0.0081 35 H1 -2.5754 8.4980 -1.5337 H 1 noname 0.0658 36 H2 -5.3528 7.3105 -1.8660 H 1 noname 0.0682 37 H3 -2.9262 5.6377 -2.2483 H 1 noname 0.0662 38 H4 -4.6668 9.6998 -3.5002 H 1 noname 0.0956 39 H5 -2.2124 6.7189 -4.7501 H 1 noname 0.0743 40 H6 -9.7046 6.2015 -1.7491 H 1 noname 0.0688 41 H7 -11.6332 7.5478 -1.3695 H 1 noname 0.0635 42 H8 -12.2176 6.1353 0.2910 H 1 noname 0.0345 43 H9 -11.7892 7.3536 1.4416 H 1 noname 0.0345 44 H10 -7.4630 6.6867 -2.9346 H 1 noname 0.0655 45 H11 -2.4349 6.6952 -0.0943 H 1 noname 0.2106 46 H12 -5.0188 8.9115 -0.2361 H 1 noname 0.2108 47 H13 -1.0137 6.3488 -1.6011 H 1 noname 0.2107 48 H14 -10.1257 9.8332 -1.9735 H 1 noname 0.0654 49 H15 -7.1242 4.9050 1.0549 H 1 noname 0.0677 50 H16 -10.9206 9.5782 -0.5582 H 1 noname 0.2105 51 H17 -10.2019 3.4182 3.5169 H 1 noname 0.0677 52 H18 -5.3659 5.4200 -5.9943 H 1 noname 0.2214 53 H19 -6.1497 10.3248 -5.2430 H 1 noname 0.2184 54 H20 -12.1888 4.3232 3.3825 H 1 noname 0.2182 55 H21 -8.5528 12.1382 -3.9838 H 1 noname 0.2183 56 H22 -6.8100 3.2315 2.4749 H 1 noname 0.2181 @BOND 1 1 17 1 2 1 18 1 3 17 2 1 4 2 24 1 5 14 3 1 6 3 45 1 7 4 19 1 8 4 26 1 9 15 5 1 10 5 46 1 11 16 6 1 12 6 47 1 13 20 7 1 14 7 50 1 15 8 25 1 16 8 52 1 17 9 25 2 18 10 29 1 19 10 53 1 20 11 30 1 21 11 54 1 22 12 31 1 23 12 55 1 24 13 34 1 25 13 56 1 26 14 15 1 27 14 16 1 28 14 35 1 29 15 17 1 30 15 36 1 31 16 18 1 32 16 37 1 33 17 38 1 34 18 25 1 35 18 39 1 36 19 20 1 37 19 22 1 38 19 40 1 39 20 21 1 40 20 41 1 41 21 23 1 42 21 42 1 43 21 43 1 44 22 27 1 45 22 28 2 46 23 26 1 47 23 30 2 48 24 27 2 49 24 29 1 50 26 32 2 51 27 44 1 52 28 31 1 53 28 48 1 54 29 31 2 55 30 33 1 56 32 34 1 57 32 49 1 58 33 34 2 59 33 51 1 @SUBSTRUCTURE 1 noname 1