@MOLECULE 125514 57 61 1 SMALL USER_CHARGES @ATOM 1 S1 4.4547 -9.8756 1.7552 S 1 noname -0.0336 2 O1 4.5508 -10.2247 3.3034 O.2 1 noname -0.1969 3 O2 5.8681 -10.1184 1.0684 O.2 1 noname -0.1969 4 C1 3.9984 -8.2178 1.5651 C.2 1 noname 0.0072 5 C2 3.2208 -10.9306 0.9777 C.3 1 noname 0.0505 6 C3 4.4648 -7.2625 2.5251 C.2 1 noname 0.0116 7 C4 3.1708 -7.8571 0.4557 C.2 1 noname 0.0116 8 C5 4.0859 -5.8906 2.3657 C.2 1 noname -0.0368 9 C6 2.8013 -6.4890 0.3107 C.2 1 noname -0.0368 10 C7 3.2556 -5.4989 1.2631 C.2 1 noname -0.0197 11 C8 2.9004 -4.0489 1.1747 C.3 1 noname 0.0449 12 C9 2.0426 -3.6664 0.0376 C.2 1 noname -0.0386 13 C10 2.6667 -3.4214 -1.2014 C.2 1 noname 0.0051 14 C11 0.6285 -3.7434 0.1277 C.2 1 noname -0.0133 15 N1 1.8786 -3.3271 -2.2963 N.2 1 noname -0.2512 16 C12 -0.1980 -3.6048 -1.0192 C.2 1 noname 0.0018 17 C13 0.5073 -3.4059 -2.2587 C.2 1 noname 0.0491 18 C14 -1.6279 -3.6641 -0.8849 C.2 1 noname 0.0642 19 N2 -0.1244 -3.1627 -3.4436 N.3 1 noname 0.0075 20 N3 -2.2103 -4.5598 -0.0097 N.2 1 noname -0.2502 21 C15 -2.5411 -2.8823 -1.6403 C.2 1 noname 0.0372 22 C16 0.1168 -2.0926 -4.2581 C.2 1 noname -0.0326 23 C17 -3.5534 -4.8074 0.1055 C.2 1 noname 0.0550 24 N4 -2.4160 -1.8433 -2.4731 N.2 1 noname -0.2203 25 C18 -3.8962 -3.1982 -1.5745 C.2 1 noname 0.1148 26 C19 -0.6106 -1.9400 -5.4800 C.2 1 noname -0.0057 27 C20 1.0686 -1.0772 -3.9056 C.2 1 noname -0.0409 28 N5 -4.3960 -4.1296 -0.7218 N.2 1 noname -0.2293 29 C21 -4.0633 -5.7655 1.0821 C.3 1 noname 0.0663 30 C22 -3.6445 -1.5988 -2.9724 C.2 1 noname -0.0476 31 N6 -4.5598 -2.4329 -2.4433 N.3 1 noname 0.0020 32 N7 -0.3479 -0.8305 -6.2701 N.2 1 noname -0.2692 33 C23 1.3355 0.0534 -4.7260 C.2 1 noname -0.0379 34 C24 0.5832 0.1333 -5.9236 C.2 1 noname -0.0021 35 N8 0.7788 1.1732 -6.7458 N.3 1 noname -0.1244 36 H1 2.6343 -11.4320 1.7477 H 1 noname 0.0430 37 H2 2.5621 -10.3228 0.3574 H 1 noname 0.0430 38 H3 3.7187 -11.6758 0.3574 H 1 noname 0.0430 39 H4 5.0945 -7.5729 3.3589 H 1 noname 0.0638 40 H5 2.8306 -8.6052 -0.2604 H 1 noname 0.0638 41 H6 4.4292 -5.1452 3.0829 H 1 noname 0.0626 42 H7 2.1704 -6.1995 -0.5297 H 1 noname 0.0626 43 H8 2.3063 -3.8363 2.0635 H 1 noname 0.0366 44 H9 3.8417 -3.5244 1.0101 H 1 noname 0.0366 45 H10 3.7450 -3.3063 -1.3113 H 1 noname 0.0842 46 H11 0.1666 -3.9129 1.1003 H 1 noname 0.0634 47 H12 -0.8252 -3.8265 -3.7408 H 1 noname 0.1358 48 H13 -1.3585 -2.6628 -5.8062 H 1 noname 0.0857 49 H14 1.6162 -1.1692 -2.9677 H 1 noname 0.0641 50 H15 -3.8672 -5.3971 2.0890 H 1 noname 0.0312 51 H16 -5.1373 -5.8893 0.9431 H 1 noname 0.0312 52 H17 -3.5660 -6.7254 0.9431 H 1 noname 0.0312 53 H18 -3.8686 -0.8267 -3.7084 H 1 noname 0.1013 54 H19 -5.5463 -2.4759 -2.6555 H 1 noname 0.1552 55 H20 2.0705 0.8109 -4.4539 H 1 noname 0.0656 56 H21 1.7121 1.4034 -7.0556 H 1 noname 0.1257 57 H22 -0.0071 1.7268 -7.0556 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 1 26 21 25 2 27 22 26 2 28 22 27 1 29 23 28 2 30 23 29 1 31 24 30 2 32 25 31 1 33 25 28 1 34 26 32 1 35 27 33 2 36 30 31 1 37 32 34 2 38 33 34 1 39 34 35 1 40 5 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 11 43 1 48 11 44 1 49 13 45 1 50 14 46 1 51 19 47 1 52 26 48 1 53 27 49 1 54 29 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 31 54 1 59 33 55 1 60 35 56 1 61 35 57 1 @SUBSTRUCTURE 1 noname 1