@MOLECULE 76965111 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 1.6381 2.0222 3.3476 S.3 1 noname -0.0111 2 O1 3.3719 7.2410 -0.0292 O.3 1 noname -0.2742 3 O2 1.9375 -1.0731 1.2311 O.2 1 noname -0.2838 4 O3 2.4313 0.2300 5.3458 O.2 1 noname -0.2742 5 O4 3.8585 14.1924 -0.9588 O.3 1 noname -0.1777 6 O5 0.6125 16.1053 3.0205 O.3 1 noname -0.2788 7 N1 2.2148 9.7977 -2.1820 N.3 1 noname -0.0947 8 N2 1.0521 -0.3834 3.3817 N.3 1 noname 0.0878 9 N3 1.7124 11.6805 -3.3826 N.2 1 noname -0.2417 10 N4 2.4840 13.8212 -2.8310 N.2 1 noname -0.2231 11 C1 1.5342 1.3249 1.6499 C.3 1 noname 0.0916 12 C2 2.6863 1.7904 0.7172 C.3 1 noname -0.0070 13 C3 2.8468 3.2333 0.4795 C.2 1 noname -0.0650 14 C4 1.5534 -0.1658 2.0004 C.2 1 noname 0.0909 15 C5 4.0252 3.6476 -0.2240 C.2 1 noname -0.0470 16 C6 1.9160 4.1415 1.0622 C.2 1 noname -0.0470 17 C7 2.7969 9.0408 -1.1394 C.3 1 noname 0.0282 18 C8 3.3201 5.9237 0.2414 C.2 1 noname 0.0000 19 C9 2.5858 7.5671 -1.1997 C.3 1 noname 0.0665 20 C10 4.2927 5.0418 -0.3370 C.2 1 noname -0.0291 21 C11 2.1822 5.5085 0.9969 C.2 1 noname -0.0291 22 C12 1.8293 0.4795 4.2791 C.2 1 noname 0.0849 23 C13 2.3697 11.1379 -2.2997 C.2 1 noname 0.0544 24 C14 0.8477 9.4710 -2.2932 C.3 1 noname -0.0069 25 C15 3.1389 11.9633 -1.4125 C.2 1 noname 0.0339 26 C16 3.1606 13.3382 -1.7371 C.2 1 noname 0.0769 27 C17 1.7515 13.0245 -3.6743 C.2 1 noname 0.0621 28 C18 3.0588 14.6636 0.0215 C.2 1 noname -0.0068 29 C19 3.5593 15.5655 0.9533 C.2 1 noname -0.0108 30 C20 1.7350 14.2469 0.0991 C.2 1 noname -0.0108 31 C21 1.4122 15.6340 2.0402 C.2 1 noname -0.0045 32 C22 2.7359 16.0507 1.9626 C.2 1 noname -0.0180 33 C23 0.9117 14.7321 1.1085 C.2 1 noname -0.0180 34 C24 0.6988 15.2525 4.1527 C.3 1 noname 0.0423 35 H1 0.5774 1.5741 1.1976 H 1 noname 0.0521 36 H2 2.6128 1.2707 -0.2381 H 1 noname 0.0332 37 H3 3.6396 1.4674 1.1356 H 1 noname 0.0332 38 H4 4.6572 2.9600 -0.6340 H 1 noname 0.0626 39 H5 1.0709 3.7979 1.5185 H 1 noname 0.0626 40 H6 2.4490 9.4187 -0.1781 H 1 noname 0.0459 41 H7 3.8623 9.2663 -1.0913 H 1 noname 0.0459 42 H8 1.5368 7.3422 -1.0071 H 1 noname 0.0585 43 H9 2.9305 7.0884 -2.1162 H 1 noname 0.0585 44 H10 5.1290 5.3936 -0.8031 H 1 noname 0.0650 45 H11 1.5861 6.1867 1.4712 H 1 noname 0.0650 46 H12 0.3395 -0.9871 3.6434 H 1 noname 0.1409 47 H13 0.3989 10.0546 -3.0970 H 1 noname 0.0398 48 H14 0.3425 9.6973 -1.3542 H 1 noname 0.0398 49 H15 0.7448 8.4087 -2.5143 H 1 noname 0.0398 50 H16 3.6344 11.5844 -0.6054 H 1 noname 0.0701 51 H17 1.2590 13.4106 -4.4797 H 1 noname 0.1063 52 H18 4.5307 15.8713 0.8963 H 1 noname 0.0651 53 H19 1.3678 13.5851 -0.5846 H 1 noname 0.0651 54 H20 3.1032 16.7126 2.6464 H 1 noname 0.0651 55 H21 -0.0597 14.4263 1.1654 H 1 noname 0.0651 56 H22 0.0532 15.6330 4.9442 H 1 noname 0.0535 57 H23 0.3804 14.2475 3.8757 H 1 noname 0.0535 58 H24 1.7291 15.2224 4.5072 H 1 noname 0.0535 @BOND 1 1 11 1 2 1 22 1 3 2 18 1 4 2 19 1 5 3 14 2 6 4 22 2 7 5 26 1 8 5 28 1 9 6 31 1 10 6 34 1 11 7 17 1 12 7 23 1 13 7 24 1 14 8 14 1 15 8 22 1 16 8 46 1 17 9 23 1 18 9 27 2 19 10 26 2 20 10 27 1 21 11 12 1 22 11 14 1 23 11 35 1 24 12 13 1 25 12 36 1 26 12 37 1 27 13 15 2 28 13 16 1 29 15 20 1 30 15 38 1 31 16 21 2 32 16 39 1 33 17 19 1 34 17 40 1 35 17 41 1 36 18 20 2 37 18 21 1 38 19 42 1 39 19 43 1 40 20 44 1 41 21 45 1 42 23 25 2 43 24 47 1 44 24 48 1 45 24 49 1 46 25 26 1 47 25 50 1 48 27 51 1 49 28 29 2 50 28 30 1 51 29 32 1 52 29 52 1 53 30 33 2 54 30 53 1 55 31 32 2 56 31 33 1 57 32 54 1 58 33 55 1 59 34 56 1 60 34 57 1 61 34 58 1 @SUBSTRUCTURE 1 noname 1