@MOLECULE 50420714 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 1.4829 4.3429 5.9780 S 1 noname -0.0613 2 O1 1.0468 4.9017 7.4013 O.2 1 noname -0.1932 3 O2 2.9638 4.8212 5.6519 O.2 1 noname -0.1932 4 N1 0.4019 4.9442 4.7657 N.3 1 noname 0.0110 5 C1 1.4236 2.5440 5.9959 C.3 1 noname 0.0604 6 C2 -0.9486 4.2864 4.9244 C.3 1 noname 0.0290 7 C3 0.5194 6.4345 4.6872 C.3 1 noname 0.0290 8 C4 -2.0890 5.2562 5.4385 C.3 1 noname 0.0129 9 C5 -0.7981 7.0739 4.1566 C.3 1 noname 0.0129 10 N2 -2.0314 6.6434 4.8985 N.3 1 noname -0.2947 11 C6 -2.4780 7.5942 5.9137 C.3 1 noname 0.0422 12 C7 -2.7236 8.8942 5.2770 C.2 1 noname 0.0303 13 N3 -3.6443 9.0768 4.3202 N.2 1 noname -0.2034 14 C8 -1.9362 10.0273 5.4621 C.2 1 noname -0.0582 15 C9 -3.4585 10.3330 3.9000 C.2 1 noname -0.0327 16 N4 -2.4263 10.9035 4.5794 N.3 1 noname -0.0841 17 C10 -4.1734 11.0613 2.9322 C.2 1 noname 0.0805 18 C11 -2.0178 12.1756 4.3972 C.2 1 noname -0.0718 19 N5 -3.7703 12.3524 2.7951 N.2 1 noname -0.2061 20 N6 -5.1483 10.5541 2.1340 N.3 1 noname -0.0767 21 C12 -2.7370 12.9768 3.4586 C.2 1 noname 0.0296 22 C13 -6.5210 10.4561 2.5958 C.3 1 noname 0.0282 23 C14 -4.7603 10.2760 0.7727 C.3 1 noname 0.0282 24 C15 -2.4259 14.3472 3.1801 C.2 1 noname -0.0020 25 C16 -7.5392 10.8319 1.4684 C.3 1 noname 0.0599 26 C17 -5.6554 11.1175 -0.1881 C.3 1 noname 0.0599 27 C18 -3.1884 15.1086 2.2412 C.2 1 noname 0.0345 28 C19 -1.3467 15.0736 3.7828 C.2 1 noname 0.0345 29 O3 -6.9217 11.5901 0.3821 O.3 1 noname -0.3786 30 N7 -2.8944 16.4195 1.9558 N.2 1 noname -0.2289 31 N8 -1.0830 16.3803 3.4737 N.2 1 noname -0.2289 32 C20 -1.8501 17.0517 2.5663 C.2 1 noname 0.0901 33 N9 -1.5781 18.3310 2.2749 N.3 1 noname -0.0794 34 H1 1.4120 2.1911 7.0271 H 1 noname 0.0440 35 H2 0.5220 2.2051 5.4857 H 1 noname 0.0440 36 H3 2.3010 2.1464 5.4857 H 1 noname 0.0440 37 H4 -1.2300 3.9806 3.9167 H 1 noname 0.0458 38 H5 -0.8038 3.5358 5.7013 H 1 noname 0.0458 39 H6 0.6505 6.7747 5.7144 H 1 noname 0.0458 40 H7 1.2933 6.6308 3.9451 H 1 noname 0.0458 41 H8 -3.0318 4.8590 5.0624 H 1 noname 0.0444 42 H9 -1.9378 5.3775 6.5111 H 1 noname 0.0444 43 H10 -0.7169 8.1454 4.3393 H 1 noname 0.0444 44 H11 -0.9343 6.7030 3.1408 H 1 noname 0.0444 45 H12 -3.4387 7.2337 6.2816 H 1 noname 0.0498 46 H13 -1.6462 7.7307 6.6048 H 1 noname 0.0498 47 H14 -1.1097 10.1936 6.1531 H 1 noname 0.0815 48 H15 -1.1626 12.5328 4.9708 H 1 noname 0.0819 49 H16 -6.6631 9.4014 2.8312 H 1 noname 0.0459 50 H17 -6.6066 11.2063 3.3819 H 1 noname 0.0459 51 H18 -3.7343 10.6327 0.6823 H 1 noname 0.0459 52 H19 -4.9867 9.2217 0.6135 H 1 noname 0.0459 53 H20 -7.8701 9.9020 1.0060 H 1 noname 0.0580 54 H21 -8.2694 11.5139 1.9040 H 1 noname 0.0580 55 H22 -5.1037 12.0309 -0.4102 H 1 noname 0.0580 56 H23 -5.9571 10.4526 -0.9974 H 1 noname 0.0580 57 H24 -4.0362 14.6677 1.7169 H 1 noname 0.0848 58 H25 -0.6901 14.6065 4.5168 H 1 noname 0.0848 59 H26 -0.6201 18.6313 2.1651 H 1 noname 0.1273 60 H27 -2.3312 18.9950 2.1651 H 1 noname 0.1273 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 2 15 13 15 2 16 14 16 1 17 15 17 1 18 15 16 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 19 21 1 24 20 22 1 25 20 23 1 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 2 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 1 34 28 31 2 35 30 32 2 36 31 32 1 37 32 33 1 38 5 34 1 39 5 35 1 40 5 36 1 41 6 37 1 42 6 38 1 43 7 39 1 44 7 40 1 45 8 41 1 46 8 42 1 47 9 43 1 48 9 44 1 49 11 45 1 50 11 46 1 51 14 47 1 52 18 48 1 53 22 49 1 54 22 50 1 55 23 51 1 56 23 52 1 57 25 53 1 58 25 54 1 59 26 55 1 60 26 56 1 61 27 57 1 62 28 58 1 63 33 59 1 64 33 60 1 @SUBSTRUCTURE 1 noname 1