@MOLECULE 251656 55 60 1 SMALL USER_CHARGES @ATOM 1 S1 -7.7782 -5.3195 -1.5339 S 1 noname 0.0494 2 O1 -7.6553 -4.7262 -3.0040 O.2 1 noname -0.1896 3 O2 -9.2207 -4.9937 -0.9498 O.2 1 noname -0.1896 4 C1 -6.5223 -4.5764 -0.4801 C.3 1 noname 0.1236 5 C2 -7.5402 -7.1029 -1.5848 C.3 1 noname 0.0469 6 C3 -5.1853 -4.5201 -1.0638 C.2 1 noname 0.0572 7 C4 -6.4171 -4.4970 1.0443 C.3 1 noname -0.0232 8 C5 -6.6576 -5.8458 0.3632 C.3 1 noname -0.0232 9 N1 -4.4750 -5.6461 -1.2872 N.2 1 noname -0.2337 10 C6 -4.5995 -3.2972 -1.4094 C.2 1 noname 0.0536 11 C7 -3.2445 -5.6823 -1.8874 C.2 1 noname 0.0576 12 O3 -5.3032 -2.1358 -1.1980 O.3 1 noname -0.2541 13 C8 -3.2762 -3.2896 -1.9562 C.2 1 noname 0.0733 14 N2 -2.6792 -4.4951 -2.2400 N.2 1 noname -0.2189 15 C9 -2.5277 -6.9137 -2.0435 C.2 1 noname -0.0003 16 C10 -4.5026 -1.0402 -0.7216 C.3 1 noname 0.0719 17 N3 -2.5842 -2.0671 -1.9954 N.3 1 noname -0.0766 18 C11 -1.2728 -7.0612 -2.7217 C.2 1 noname -0.0095 19 C12 -3.0575 -8.1171 -1.4497 C.2 1 noname -0.0156 20 C13 -3.1943 -0.8234 -1.5359 C.3 1 noname 0.0633 21 C14 -1.1819 -2.0035 -2.3523 C.3 1 noname 0.0286 22 C15 -0.6263 -8.3100 -2.8388 C.2 1 noname -0.0870 23 C16 -0.4311 -6.1616 -3.3894 C.2 1 noname -0.0351 24 C17 -2.4106 -9.3750 -1.5524 C.2 1 noname -0.0385 25 C18 -3.2449 0.0394 -2.8346 C.3 1 noname 0.0650 26 C19 -0.8671 -0.8185 -3.2983 C.3 1 noname 0.0600 27 N4 0.5108 -8.1928 -3.5358 N.3 1 noname -0.0777 28 C20 -1.1854 -9.4829 -2.2611 C.2 1 noname -0.0311 29 C21 0.6515 -6.8959 -3.8787 C.2 1 noname -0.1071 30 O4 -1.9589 0.1412 -3.5417 O.3 1 noname -0.3782 31 C22 1.7653 -6.3440 -4.6444 C.3 1 noname 0.0065 32 H1 -7.4884 -7.4917 -0.5678 H 1 noname 0.0426 33 H2 -8.3763 -7.5662 -2.1087 H 1 noname 0.0426 34 H3 -6.6120 -7.3308 -2.1087 H 1 noname 0.0426 35 H4 -5.4138 -4.3406 1.4406 H 1 noname 0.0290 36 H5 -7.2782 -4.0660 1.5550 H 1 noname 0.0290 37 H6 -7.6670 -6.2470 0.4538 H 1 noname 0.0290 38 H7 -5.8027 -6.5216 0.3394 H 1 noname 0.0290 39 H8 -5.1293 -0.1614 -0.8731 H 1 noname 0.0589 40 H9 -4.2128 -1.3357 0.2868 H 1 noname 0.0589 41 H10 -3.9947 -8.0737 -0.8949 H 1 noname 0.0630 42 H11 -2.5874 -0.3390 -0.7710 H 1 noname 0.0520 43 H12 -0.6618 -1.8169 -1.4127 H 1 noname 0.0459 44 H13 -0.9920 -2.9222 -2.9072 H 1 noname 0.0459 45 H14 -0.5891 -5.0894 -3.5065 H 1 noname 0.0645 46 H15 -2.8537 -10.2560 -1.0881 H 1 noname 0.0623 47 H16 -3.9025 -0.4783 -3.5330 H 1 noname 0.0583 48 H17 -3.4715 1.0604 -2.5275 H 1 noname 0.0583 49 H18 -0.0979 -0.2278 -2.8009 H 1 noname 0.0580 50 H19 -0.6711 -1.2546 -4.2778 H 1 noname 0.0580 51 H20 1.1461 -8.9448 -3.7616 H 1 noname 0.1524 52 H21 -0.6844 -10.4459 -2.3596 H 1 noname 0.0642 53 H22 2.5255 -5.9674 -3.9600 H 1 noname 0.0293 54 H23 2.1961 -7.1238 -5.2725 H 1 noname 0.0293 55 H24 1.4059 -5.5289 -5.2725 H 1 noname 0.0293 @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 4 8 1 8 6 9 2 9 6 10 1 10 7 8 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 13 14 1 19 15 18 2 20 15 19 1 21 20 16 1 22 17 21 1 23 20 17 1 24 18 22 1 25 18 23 1 26 19 24 2 27 20 25 1 28 21 26 1 29 22 27 1 30 22 28 2 31 23 29 2 32 24 28 1 33 25 30 1 34 26 30 1 35 27 29 1 36 29 31 1 37 5 32 1 38 5 33 1 39 5 34 1 40 7 35 1 41 7 36 1 42 8 37 1 43 8 38 1 44 16 39 1 45 16 40 1 46 19 41 1 47 20 42 1 48 21 43 1 49 21 44 1 50 23 45 1 51 24 46 1 52 25 47 1 53 25 48 1 54 26 49 1 55 26 50 1 56 27 51 1 57 28 52 1 58 31 53 1 59 31 54 1 60 31 55 1 @SUBSTRUCTURE 1 noname 1