@MOLECULE 90470007 57 59 1 SMALL USER_CHARGES @ATOM 1 S1 2.7431 -0.3095 1.6154 S.3 1 noname -0.1348 2 S2 -4.8165 5.7658 3.3575 S.3 1 noname -0.1830 3 O1 -0.9955 1.3745 -0.3755 O.2 1 noname -0.2823 4 O2 -1.8706 -1.4838 -0.6533 O.3 1 noname -0.2140 5 O3 -0.4888 -1.9907 -2.3178 O.2 1 noname -0.2527 6 O4 -0.8527 3.7768 2.0666 O.2 1 noname -0.2787 7 O5 -0.4262 -0.7082 5.6986 O.3 1 noname -0.1837 8 O6 -0.7380 1.7774 5.3755 O.3 1 noname -0.1717 9 O7 -0.0501 -2.8873 5.9627 O.2 1 noname -0.2499 10 N1 0.3671 -0.3628 0.5420 N.3 1 noname 0.0612 11 N2 -0.5589 1.6354 2.6925 N.3 1 noname -0.0539 12 N3 -1.7461 2.5305 5.0838 N.2 1 noname -0.1529 13 N4 -3.7815 4.2895 5.0831 N.2 1 noname -0.2161 14 N5 -5.5848 5.5912 6.0079 N.3 1 noname -0.0904 15 C1 0.9531 -0.1044 1.8051 C.3 1 noname 0.0924 16 C2 0.3802 1.3313 1.6860 C.3 1 noname 0.1144 17 C3 -0.2271 0.8378 0.4553 C.2 1 noname 0.0863 18 C4 0.4874 -1.4258 -0.2692 C.2 1 noname 0.0340 19 C5 2.7854 -1.8735 0.6802 C.3 1 noname 0.0219 20 C6 1.6211 -2.1978 -0.1923 C.2 1 noname -0.0007 21 C7 -0.6052 -1.6543 -1.1173 C.2 1 noname 0.1020 22 C8 -1.1408 2.8552 2.8810 C.2 1 noname 0.0705 23 C9 1.7847 -3.3410 -0.9441 C.2 1 noname -0.0522 24 C10 -1.9940 3.1092 3.9537 C.2 1 noname 0.1169 25 C11 -2.2934 -2.5048 5.2565 C.3 1 noname 0.0480 26 C12 2.3543 -4.4844 -0.5187 C.2 1 noname -0.0827 27 C13 -3.0500 4.0337 3.9548 C.2 1 noname 0.0598 28 C14 -2.1804 -3.4294 4.0255 C.3 1 noname -0.0508 29 C15 -2.9129 -3.2671 6.4618 C.3 1 noname -0.0508 30 C16 -3.3233 -1.4060 4.8398 C.3 1 noname -0.0508 31 C17 -0.8979 -2.0177 5.6507 C.2 1 noname 0.1514 32 C18 -3.4364 4.8217 2.8452 C.2 1 noname 0.0502 33 C19 -1.2683 0.4615 5.5686 C.3 1 noname 0.1845 34 C20 -4.7822 5.1932 5.0126 C.2 1 noname 0.0986 35 H1 0.5170 -0.7212 2.6012 H 1 noname 0.0615 36 H2 1.1483 2.0958 1.5287 H 1 noname 0.0592 37 H3 2.9326 -2.6486 1.4360 H 1 noname 0.0431 38 H4 3.6964 -1.8438 0.0755 H 1 noname 0.0431 39 H5 -0.7903 0.9012 3.2856 H 1 noname 0.1323 40 H6 1.4883 -3.3367 -1.8899 H 1 noname 0.0620 41 H7 2.4566 -5.2525 -1.1323 H 1 noname 0.0538 42 H8 2.6979 -4.5972 0.4040 H 1 noname 0.0538 43 H9 -2.6382 -1.8432 -1.1481 H 1 noname 0.2217 44 H10 -1.7183 -2.8811 3.1946 H 1 noname 0.0241 45 H11 -3.5454 -0.8186 5.7262 H 1 noname 0.0241 46 H12 -4.3035 -1.7604 4.5292 H 1 noname 0.0241 47 H13 -2.9035 -0.8187 4.0115 H 1 noname 0.0241 48 H14 -2.9620 -2.6100 7.3374 H 1 noname 0.0241 49 H15 -3.9283 -3.5861 6.2051 H 1 noname 0.0241 50 H16 -2.3186 -4.1511 6.7144 H 1 noname 0.0241 51 H17 -3.1832 -3.7559 3.7226 H 1 noname 0.0241 52 H18 -1.5783 -4.3125 4.2543 H 1 noname 0.0241 53 H19 -3.0150 4.8564 1.9230 H 1 noname 0.0764 54 H20 -2.0575 0.4683 6.3422 H 1 noname 0.0915 55 H21 -1.8716 0.2718 4.6808 H 1 noname 0.0915 56 H22 -5.3523 5.1155 6.8206 H 1 noname 0.1266 57 H23 -6.5072 5.4016 5.7749 H 1 noname 0.1266 @BOND 1 1 15 1 2 1 19 1 3 2 32 1 4 2 34 1 5 3 17 2 6 4 21 1 7 4 43 1 8 5 21 2 9 6 22 2 10 7 31 1 11 7 33 1 12 8 12 1 13 8 33 1 14 9 31 2 15 10 15 1 16 10 17 1 17 10 18 1 18 16 11 1 19 11 22 1 20 11 39 1 21 12 24 2 22 13 27 1 23 13 34 2 24 14 34 1 25 14 56 1 26 14 57 1 27 15 16 1 28 15 35 1 29 16 17 1 30 16 36 1 31 18 20 2 32 18 21 1 33 19 20 1 34 19 37 1 35 19 38 1 36 20 23 1 37 22 24 1 38 23 26 2 39 23 40 1 40 24 27 1 41 25 28 1 42 25 29 1 43 25 30 1 44 25 31 1 45 26 41 1 46 26 42 1 47 27 32 2 48 28 44 1 49 28 51 1 50 28 52 1 51 29 48 1 52 29 49 1 53 29 50 1 54 30 45 1 55 30 46 1 56 30 47 1 57 32 53 1 58 33 54 1 59 33 55 1 @SUBSTRUCTURE 1 noname 1