@MOLECULE 71623008 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 7.8745 8.9366 -1.0354 O.3 1 noname -0.2138 2 O2 6.2282 6.8591 1.2617 O.2 1 noname -0.2962 3 O3 6.6236 9.2569 -2.8807 O.2 1 noname -0.2494 4 O4 1.1925 6.1938 -2.3114 O.3 1 noname -0.2189 5 O5 2.3845 7.5169 -3.6902 O.2 1 noname -0.2559 6 N1 5.6036 0.6655 1.0193 N.3 1 noname -0.1305 7 N2 6.1637 6.6054 -0.9664 N.3 1 noname -0.0694 8 N3 6.3903 -1.9236 2.0885 N.2 1 noname -0.2047 9 N4 4.2609 -2.9372 3.4805 N.2 1 noname -0.1871 10 N5 5.0541 -5.1731 3.1629 N.2 1 noname -0.2275 11 N6 7.0582 -5.4971 1.9511 N.2 1 noname -0.2342 12 N7 8.3196 -3.7345 1.0372 N.3 1 noname -0.1003 13 N8 5.8856 -7.3514 2.8172 N.3 1 noname -0.0773 14 C1 5.6761 7.9061 -1.2084 C.3 1 noname 0.1007 15 C2 4.5237 7.8400 -2.2126 C.3 1 noname -0.0184 16 C3 5.7328 1.9869 0.8380 C.2 1 noname -0.0158 17 C4 3.4000 6.9718 -1.6430 C.3 1 noname 0.0355 18 C5 5.5991 0.3787 2.3998 C.3 1 noname 0.0468 19 C6 6.0008 4.7283 0.4619 C.2 1 noname -0.0436 20 C7 6.1348 6.0990 0.2738 C.2 1 noname 0.0078 21 C8 5.7628 2.5122 -0.4486 C.2 1 noname -0.0518 22 C9 5.8367 2.8322 1.9365 C.2 1 noname -0.0518 23 C10 5.8968 3.8829 -0.6366 C.2 1 noname -0.0192 24 C11 5.9707 4.2029 1.7484 C.2 1 noname -0.0192 25 C12 6.7484 8.7346 -1.7519 C.2 1 noname 0.1440 26 C13 5.4584 -1.0610 2.5973 C.2 1 noname 0.0547 27 C14 4.3926 0.2284 0.4445 C.3 1 noname -0.0080 28 C15 2.3003 6.9088 -2.6013 C.2 1 noname 0.1348 29 C16 4.3580 -1.5796 3.3162 C.2 1 noname 0.0561 30 C17 6.2999 -3.2779 2.2485 C.2 1 noname 0.0294 31 C18 5.1820 -3.8267 2.9805 C.2 1 noname 0.0733 32 C19 7.2574 -4.1731 1.7264 C.2 1 noname 0.0835 33 C20 5.9971 -6.0270 2.6466 C.2 1 noname 0.0946 34 H1 5.3196 8.3401 -0.2742 H 1 noname 0.0578 35 H2 4.1467 8.8455 -2.3997 H 1 noname 0.0293 36 H3 4.8802 7.4061 -3.1468 H 1 noname 0.0293 37 H4 6.5202 6.0772 -1.6978 H 1 noname 0.1322 38 H5 3.0434 7.4058 -0.7089 H 1 noname 0.0373 39 H6 3.7770 5.9663 -1.4560 H 1 noname 0.0373 40 H7 4.7645 0.8940 2.8752 H 1 noname 0.0502 41 H8 6.5353 0.7166 2.8441 H 1 noname 0.0502 42 H9 5.6866 1.8919 -1.2546 H 1 noname 0.0639 43 H10 5.8147 2.4467 2.8806 H 1 noname 0.0639 44 H11 5.9189 4.2684 -1.5807 H 1 noname 0.0631 45 H12 6.0470 4.8232 2.5545 H 1 noname 0.0631 46 H13 4.2875 -0.8464 0.5920 H 1 noname 0.0398 47 H14 3.5579 0.7437 0.9199 H 1 noname 0.0398 48 H15 4.3960 0.4501 -0.6227 H 1 noname 0.0398 49 H16 3.6502 -0.9565 3.7050 H 1 noname 0.0860 50 H17 8.7275 9.0848 -1.4946 H 1 noname 0.2213 51 H18 0.6742 5.7793 -3.0325 H 1 noname 0.2213 52 H19 8.8608 -4.4908 0.7614 H 1 noname 0.1258 53 H20 8.0185 -3.2494 0.2531 H 1 noname 0.1258 54 H21 6.6338 -7.7966 2.3897 H 1 noname 0.1273 55 H22 5.0561 -7.6598 2.4202 H 1 noname 0.1273 @BOND 1 1 25 1 2 1 50 1 3 2 20 2 4 3 25 2 5 4 28 1 6 4 51 1 7 5 28 2 8 6 16 1 9 6 18 1 10 6 27 1 11 14 7 1 12 7 20 1 13 7 37 1 14 8 26 1 15 8 30 2 16 9 29 1 17 9 31 2 18 10 31 1 19 10 33 2 20 11 32 2 21 11 33 1 22 12 32 1 23 12 52 1 24 12 53 1 25 13 33 1 26 13 54 1 27 13 55 1 28 14 15 1 29 14 25 1 30 14 34 1 31 15 17 1 32 15 35 1 33 15 36 1 34 16 21 2 35 16 22 1 36 17 28 1 37 17 38 1 38 17 39 1 39 18 26 1 40 18 40 1 41 18 41 1 42 19 20 1 43 19 23 2 44 19 24 1 45 21 23 1 46 21 42 1 47 22 24 2 48 22 43 1 49 23 44 1 50 24 45 1 51 26 29 2 52 27 46 1 53 27 47 1 54 27 48 1 55 29 49 1 56 30 31 1 57 30 32 1 @SUBSTRUCTURE 1 noname 1