@MOLECULE 90478839 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6623 -0.7090 -0.2359 O.2 1 noname -0.2973 2 O2 -0.7902 -7.0608 0.0087 O.2 1 noname -0.2973 3 N1 -2.0377 -2.9715 -0.1268 N.3 1 noname -0.2995 4 C1 -2.6539 -2.0196 0.8503 C.3 1 noname 0.0169 5 C2 -1.8883 -4.4254 0.2626 C.3 1 noname 0.0169 6 C3 -2.8906 -4.9343 1.3741 C.3 1 noname -0.0370 7 C4 -3.9391 -2.5787 1.5251 C.3 1 noname -0.0370 8 C5 -4.1916 -4.0990 1.4145 C.3 1 noname -0.0503 9 C6 -2.9809 -0.7030 0.1427 C.3 1 noname 0.0264 10 C7 -2.0975 -5.2641 -1.0274 C.3 1 noname 0.0264 11 C8 -2.7398 -2.8793 -1.4059 C.3 1 noname -0.0127 12 C9 -1.7544 -0.1220 -0.3955 C.2 1 noname 0.0941 13 C10 -1.5656 -6.7322 -0.9150 C.2 1 noname 0.0941 14 C11 -1.9957 -7.7140 -1.9157 C.2 1 noname -0.0192 15 C12 -1.8010 1.0839 -1.0852 C.2 1 noname -0.0192 16 C13 -1.8318 -7.4650 -3.3245 C.2 1 noname -0.0196 17 C14 -0.6332 1.6370 -1.5976 C.2 1 noname -0.0196 18 C15 -2.4404 -8.9927 -1.4403 C.2 1 noname -0.0196 19 C16 -3.0153 1.7366 -1.2626 C.2 1 noname -0.0196 20 C17 -0.6798 2.8429 -2.2874 C.2 1 noname -0.0486 21 C18 -2.0750 -8.5170 -4.2697 C.2 1 noname -0.0486 22 C19 -3.0619 2.9425 -1.9524 C.2 1 noname -0.0486 23 C20 -2.6793 -10.0561 -2.3658 C.2 1 noname -0.0486 24 C21 -1.8942 3.4956 -2.4648 C.2 1 noname -0.0415 25 C22 -2.4785 -9.7967 -3.7649 C.2 1 noname -0.0415 26 H1 -1.9232 -1.8786 1.6467 H 1 noname 0.0471 27 H2 -0.8539 -4.5936 0.5966 H 1 noname 0.0471 28 H3 -4.8094 -2.0379 1.1534 H 1 noname 0.0282 29 H4 -3.8374 -2.3281 2.5810 H 1 noname 0.0282 30 H5 -3.1360 -5.9804 1.1907 H 1 noname 0.0282 31 H6 -2.3949 -4.7931 2.3346 H 1 noname 0.0282 32 H7 -4.8080 -4.4268 2.2515 H 1 noname 0.0268 33 H8 -4.6978 -4.2707 0.4645 H 1 noname 0.0268 34 H9 -3.6809 -0.8921 -0.6711 H 1 noname 0.0366 35 H10 -3.4296 -0.0098 0.8543 H 1 noname 0.0366 36 H11 -3.1570 -5.2800 -1.2825 H 1 noname 0.0366 37 H12 -1.5849 -4.8137 -1.8774 H 1 noname 0.0366 38 H13 -2.2911 -3.5725 -2.1175 H 1 noname 0.0394 39 H14 -3.7899 -3.1341 -1.2632 H 1 noname 0.0394 40 H15 -2.6617 -1.8625 -1.7907 H 1 noname 0.0394 41 H16 0.2578 1.1581 -1.4674 H 1 noname 0.0630 42 H17 -1.5434 -6.5424 -3.6501 H 1 noname 0.0630 43 H18 -3.8722 1.3307 -0.8866 H 1 noname 0.0630 44 H19 -2.5861 -9.1432 -0.4421 H 1 noname 0.0630 45 H20 -1.9640 -8.3589 -5.2712 H 1 noname 0.0622 46 H21 0.1771 3.2488 -2.6634 H 1 noname 0.0622 47 H22 -3.9530 3.4214 -2.0826 H 1 noname 0.0622 48 H23 -2.9839 -10.9740 -2.0417 H 1 noname 0.0622 49 H24 -1.9284 4.3805 -2.9709 H 1 noname 0.0622 50 H25 -2.6299 -10.5566 -4.4282 H 1 noname 0.0622 @BOND 1 1 12 2 2 2 13 2 3 3 4 1 4 3 5 1 5 3 11 1 6 4 7 1 7 4 9 1 8 4 26 1 9 5 6 1 10 5 10 1 11 5 27 1 12 6 8 1 13 6 30 1 14 6 31 1 15 7 8 1 16 7 28 1 17 7 29 1 18 8 32 1 19 8 33 1 20 9 12 1 21 9 34 1 22 9 35 1 23 10 13 1 24 10 36 1 25 10 37 1 26 11 38 1 27 11 39 1 28 11 40 1 29 12 15 1 30 13 14 1 31 14 16 2 32 14 18 1 33 15 17 2 34 15 19 1 35 16 21 1 36 16 42 1 37 17 20 1 38 17 41 1 39 18 23 2 40 18 44 1 41 19 22 2 42 19 43 1 43 20 24 2 44 20 46 1 45 21 25 2 46 21 45 1 47 22 24 1 48 22 47 1 49 23 25 1 50 23 48 1 51 24 49 1 52 25 50 1 @SUBSTRUCTURE 1 noname 1