@MOLECULE 25028 62 67 1 SMALL USER_CHARGES @ATOM 1 S1 5.4169 6.2170 -2.1868 S 1 noname -0.0613 2 O1 5.4801 6.3862 -0.6071 O.2 1 noname -0.1932 3 O2 6.8726 6.4038 -2.7985 O.2 1 noname -0.1932 4 N1 4.8261 4.6358 -2.5749 N.3 1 noname 0.0110 5 C1 4.3114 7.4573 -2.8793 C.3 1 noname 0.0604 6 C2 5.8319 3.6053 -2.1436 C.3 1 noname 0.0290 7 C3 3.3922 4.5211 -2.1542 C.3 1 noname 0.0290 8 C4 5.3690 2.7053 -0.9386 C.3 1 noname 0.0128 9 C5 3.0024 3.0496 -1.8543 C.3 1 noname 0.0128 10 N2 3.9268 2.3278 -0.9169 N.3 1 noname -0.2955 11 C6 3.4403 2.2658 0.4877 C.3 1 noname 0.0330 12 C7 2.1465 1.5940 0.5067 C.2 1 noname 0.0516 13 S2 1.8469 -0.0532 -0.0234 S.3 1 noname -0.1969 14 C8 0.9233 2.2172 0.7443 C.2 1 noname 0.0404 15 C9 0.1060 0.0620 0.1003 C.2 1 noname 0.0015 16 C10 -0.1741 1.3778 0.5138 C.2 1 noname 0.0861 17 C11 -0.9257 -0.8772 -0.0358 C.2 1 noname 0.0737 18 N3 -1.4560 1.7512 0.7271 N.2 1 noname -0.2396 19 N4 -2.1720 -0.4093 0.2163 N.2 1 noname -0.2300 20 N5 -0.7794 -2.2010 -0.3021 N.3 1 noname -0.0828 21 C12 -2.4838 0.8631 0.5900 C.2 1 noname 0.0796 22 C13 -0.6773 -2.6652 -1.6710 C.3 1 noname 0.0282 23 C14 -0.9237 -3.1063 0.8138 C.3 1 noname 0.0282 24 C15 -3.8391 1.2035 0.8487 C.2 1 noname 0.0110 25 C16 -1.4948 -3.9782 -1.9149 C.3 1 noname 0.0599 26 C17 -2.1223 -4.0687 0.5405 C.3 1 noname 0.0599 27 C18 -4.9289 0.2798 0.7014 C.2 1 noname 0.0278 28 C19 -4.1785 2.5284 1.2817 C.2 1 noname -0.0122 29 O3 -2.4742 -4.2677 -0.8690 O.3 1 noname -0.3786 30 C20 -6.2521 0.6600 0.9586 C.2 1 noname -0.0472 31 C21 -5.0188 -1.0600 0.3184 C.2 1 noname 0.0349 32 C22 -5.5213 2.9125 1.5440 C.2 1 noname -0.0362 33 N6 -7.0559 -0.3865 0.7378 N.3 1 noname -0.0149 34 C23 -6.5746 1.9742 1.3813 C.2 1 noname -0.0186 35 N7 -6.3216 -1.3907 0.3630 N.2 1 noname -0.2938 36 H1 3.8252 8.0028 -2.0705 H 1 noname 0.0440 37 H2 4.8842 8.1523 -3.4933 H 1 noname 0.0440 38 H3 3.5554 6.9679 -3.4933 H 1 noname 0.0440 39 H4 5.9381 2.9434 -3.0031 H 1 noname 0.0458 40 H5 6.6870 4.1817 -1.7907 H 1 noname 0.0458 41 H6 3.3159 5.0680 -1.2144 H 1 noname 0.0458 42 H7 2.8055 4.8359 -3.0172 H 1 noname 0.0458 43 H8 5.8930 1.7554 -1.0444 H 1 noname 0.0444 44 H9 5.5028 3.3041 -0.0377 H 1 noname 0.0444 45 H10 2.0464 3.0879 -1.3322 H 1 noname 0.0444 46 H11 3.0860 2.5135 -2.7997 H 1 noname 0.0444 47 H12 4.1300 1.6285 1.0412 H 1 noname 0.0489 48 H13 3.2637 3.2906 0.8145 H 1 noname 0.0489 49 H14 0.8342 3.2519 1.0753 H 1 noname 0.0657 50 H15 -1.1366 -1.8760 -2.2662 H 1 noname 0.0459 51 H16 0.3777 -2.9046 -1.8044 H 1 noname 0.0459 52 H17 -0.0088 -3.6987 0.8284 H 1 noname 0.0459 53 H18 -1.1800 -2.4783 1.6671 H 1 noname 0.0459 54 H19 -2.0925 -3.8222 -2.8129 H 1 noname 0.0580 55 H20 -0.7904 -4.8087 -1.8666 H 1 noname 0.0580 56 H21 -1.8123 -5.0572 0.8793 H 1 noname 0.0580 57 H22 -3.0056 -3.5971 0.9711 H 1 noname 0.0580 58 H23 -3.3894 3.2683 1.4160 H 1 noname 0.0630 59 H24 -4.2101 -1.7329 0.0332 H 1 noname 0.0863 60 H25 -5.7437 3.9284 1.8705 H 1 noname 0.0623 61 H26 -8.0605 -0.4142 0.8384 H 1 noname 0.1754 62 H27 -7.6090 2.2569 1.5768 H 1 noname 0.0643 @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 1 16 14 16 1 17 15 17 1 18 15 16 2 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 27 31 1 35 28 32 2 36 30 33 1 37 30 34 2 38 31 35 2 39 32 34 1 40 33 35 1 41 5 36 1 42 5 37 1 43 5 38 1 44 6 39 1 45 6 40 1 46 7 41 1 47 7 42 1 48 8 43 1 49 8 44 1 50 9 45 1 51 9 46 1 52 11 47 1 53 11 48 1 54 14 49 1 55 22 50 1 56 22 51 1 57 23 52 1 58 23 53 1 59 25 54 1 60 25 55 1 61 26 56 1 62 26 57 1 63 28 58 1 64 31 59 1 65 32 60 1 66 33 61 1 67 34 62 1 @SUBSTRUCTURE 1 noname 1