@MOLECULE DB07121 50 51 1 SMALL USER_CHARGES @ATOM 1 S1 -1.0736 -1.7781 0.2091 S 1 noname -0.1148 2 O1 -0.3650 -3.0540 0.8766 O.2 1 noname -0.1970 3 O2 -2.5634 -1.6517 0.7901 O.2 1 noname -0.1970 4 N1 -1.1291 -1.9718 -1.5366 N.3 1 noname 0.0172 5 C1 -0.1634 -0.2949 0.5177 C.2 1 noname 0.0079 6 C2 -1.6391 -3.3256 -1.9058 C.3 1 noname 0.1173 7 C3 -1.7343 -0.7193 -2.0928 C.3 1 noname 0.0266 8 C4 -0.8467 0.9682 0.5571 C.2 1 noname 0.0242 9 C5 1.2590 -0.3881 0.6733 C.2 1 noname 0.0242 10 C6 -0.5447 -4.2902 -1.8486 C.2 1 noname 0.0927 11 C7 -2.3169 -3.3980 -3.2907 C.3 1 noname 0.0358 12 C8 -3.2606 -0.7448 -2.2686 C.3 1 noname 0.0081 13 C9 -0.0978 2.1625 0.7821 C.2 1 noname -0.0039 14 C10 2.0069 0.8014 0.9144 C.2 1 noname -0.0039 15 O3 -0.6135 -5.2683 -1.0733 O.2 1 noname -0.2755 16 N2 0.5336 -4.1271 -2.6272 N.3 1 noname 0.0174 17 S2 -3.6661 -2.1466 -3.3828 S.3 1 noname -0.1520 18 C11 -2.9028 -4.7959 -3.4993 C.3 1 noname -0.0486 19 C12 -1.2544 -3.0811 -4.3450 C.3 1 noname -0.0486 20 C13 1.3154 2.0544 0.9691 C.2 1 noname 0.0300 21 O4 1.5081 -4.9860 -2.5763 O.3 1 noname -0.3184 22 O5 2.0259 3.1775 1.2065 O.3 1 noname -0.2624 23 C14 2.0886 3.4109 2.6058 C.3 1 noname 0.1140 24 C15 2.8055 4.5440 2.8454 C.1 1 noname -0.0772 25 C16 3.4339 5.5372 3.0554 C.1 1 noname -0.0810 26 C17 4.1507 6.6703 3.2950 C.3 1 noname 0.0553 27 N3 4.5458 7.2749 2.0238 N.3 1 noname -0.3202 28 H1 -2.3762 -3.5775 -1.1434 H 1 noname 0.0594 29 H2 -1.5309 0.0477 -1.3455 H 1 noname 0.0454 30 H3 -1.3181 -0.6268 -3.0960 H 1 noname 0.0454 31 H4 -1.9264 1.0200 0.4171 H 1 noname 0.0640 32 H5 1.7655 -1.3512 0.6091 H 1 noname 0.0640 33 H6 -3.6413 -0.9429 -1.2667 H 1 noname 0.0394 34 H7 -3.4883 0.2006 -2.7611 H 1 noname 0.0394 35 H8 -0.5929 3.1331 0.8104 H 1 noname 0.0650 36 H9 3.0869 0.7538 1.0542 H 1 noname 0.0650 37 H10 0.6130 -3.3453 -3.2618 H 1 noname 0.1641 38 H11 -3.0961 -5.2571 -2.5308 H 1 noname 0.0245 39 H12 -3.8357 -4.7193 -4.0579 H 1 noname 0.0245 40 H13 -2.1941 -5.4073 -4.0579 H 1 noname 0.0245 41 H14 -0.3235 -2.8034 -3.8505 H 1 noname 0.0245 42 H15 -1.0869 -3.9599 -4.9677 H 1 noname 0.0245 43 H16 -1.5957 -2.2542 -4.9677 H 1 noname 0.0245 44 H17 1.7214 -5.1740 -1.6593 H 1 noname 0.2380 45 H18 1.0750 3.6173 2.9493 H 1 noname 0.0712 46 H19 2.6586 2.5943 3.0490 H 1 noname 0.0712 47 H20 3.4611 7.3525 3.7921 H 1 noname 0.0565 48 H21 5.0552 6.3409 3.8065 H 1 noname 0.0565 49 H22 3.8470 7.4837 1.3251 H 1 noname 0.1193 50 H23 5.5176 7.4837 1.8444 H 1 noname 0.1193 @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 17 1 17 11 18 1 18 11 19 1 19 12 17 1 20 13 20 2 21 14 20 1 22 16 21 1 23 20 22 1 24 22 23 1 25 23 24 1 26 24 25 3 27 25 26 1 28 26 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 9 32 1 34 12 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 16 37 1 39 18 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 19 43 1 45 21 44 1 46 23 45 1 47 23 46 1 48 26 47 1 49 26 48 1 50 27 49 1 51 27 50 1 @SUBSTRUCTURE 1 noname 1