@MOLECULE DB01877 42 43 1 SMALL USER_CHARGES @ATOM 1 S1 -0.9186 -1.5905 -0.0422 S 1 noname -0.1151 2 O1 -0.1364 -2.7656 0.7169 O.2 1 noname -0.1971 3 O2 -2.3435 -1.3458 0.6574 O.2 1 noname -0.1971 4 N1 -1.1213 -2.1072 -1.7117 N.3 1 noname 0.0169 5 C1 0.0486 -0.1163 -0.0212 C.2 1 noname 0.0067 6 C2 -1.9333 -3.3163 -1.7314 C.3 1 noname 0.1049 7 C3 -1.9104 -1.1889 -2.5403 C.3 1 noname 0.0351 8 C4 -0.6266 1.1496 -0.0422 C.2 1 noname 0.0237 9 C5 1.4777 -0.2194 0.0174 C.2 1 noname 0.0237 10 C6 -3.1991 -3.0636 -1.0491 C.2 1 noname 0.0921 11 C7 -2.1861 -3.4847 -3.2255 C.3 1 noname -0.0085 12 C8 -2.3122 -2.0477 -3.7449 C.3 1 noname 0.0484 13 C9 0.1441 2.3498 -0.0118 C.2 1 noname -0.0055 14 C10 2.2605 0.9759 0.0512 C.2 1 noname -0.0055 15 O3 -3.5116 -3.7358 -0.0427 O.2 1 noname -0.2759 16 N2 -4.0257 -2.1111 -1.5018 N.3 1 noname 0.0170 17 N3 -1.3586 -1.8374 -4.8330 N.3 1 noname -0.1482 18 C11 1.5736 2.2345 0.0377 C.2 1 noname 0.0291 19 O4 -5.1528 -1.8861 -0.8943 O.3 1 noname -0.3185 20 O5 -1.7130 -2.5948 -5.8954 O.3 1 noname -0.3547 21 O6 2.3079 3.3668 0.0732 O.3 1 noname -0.2737 22 C12 -0.7868 -2.3906 -6.9523 C.3 1 noname 0.0573 23 C13 2.5182 3.7523 1.4236 C.3 1 noname 0.0423 24 H1 -1.4730 -4.1589 -1.2154 H 1 noname 0.0580 25 H2 -2.8088 -0.9341 -1.9781 H 1 noname 0.0462 26 H3 -1.2394 -0.4007 -2.8817 H 1 noname 0.0462 27 H4 -1.7148 1.1990 -0.0808 H 1 noname 0.0640 28 H5 1.9634 -1.1952 0.0210 H 1 noname 0.0640 29 H6 -1.2927 -3.9258 -3.6677 H 1 noname 0.0305 30 H7 -3.1527 -3.9733 -3.3476 H 1 noname 0.0305 31 H8 -3.2887 -1.8052 -4.1642 H 1 noname 0.0503 32 H9 -0.3439 3.3244 -0.0259 H 1 noname 0.0650 33 H10 3.3490 0.9291 0.0862 H 1 noname 0.0650 34 H11 -3.7959 -1.5546 -2.3128 H 1 noname 0.1641 35 H12 -0.5468 -1.2367 -4.8490 H 1 noname 0.1551 36 H13 -5.0154 -1.9135 0.0554 H 1 noname 0.2380 37 H14 -0.4524 -3.3553 -7.3339 H 1 noname 0.0550 38 H15 -1.2679 -1.8298 -7.7537 H 1 noname 0.0550 39 H16 0.0708 -1.8298 -6.5806 H 1 noname 0.0550 40 H17 2.6149 2.8620 2.0449 H 1 noname 0.0535 41 H18 3.4299 4.3455 1.4943 H 1 noname 0.0535 42 H19 1.6711 4.3455 1.7682 H 1 noname 0.0535 @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 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 2 15 10 16 1 16 11 12 1 17 12 17 1 18 13 18 2 19 14 18 1 20 16 19 1 21 17 20 1 22 18 21 1 23 20 22 1 24 21 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 8 27 1 29 9 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 13 32 1 34 14 33 1 35 16 34 1 36 17 35 1 37 19 36 1 38 22 37 1 39 22 38 1 40 22 39 1 41 23 40 1 42 23 41 1 43 23 42 1 @SUBSTRUCTURE 1 noname 1