@MOLECULE DB04323 32 32 1 SMALL USER_CHARGES @ATOM 1 S1 -1.2537 -0.3496 -1.4771 S.3 1 noname -0.1383 2 C1 -0.3471 0.2745 -0.0189 C.3 1 noname 0.0802 3 C2 -2.1199 -1.8896 -0.9645 C.3 1 noname 0.0198 4 N1 0.6558 -0.6757 0.4133 N.3 1 noname -0.1384 5 C3 0.5117 1.4970 -0.2804 C.3 1 noname 0.0045 6 C4 -2.8982 -2.4567 -2.1533 C.3 1 noname 0.1004 7 O1 1.3251 0.0189 1.3523 O.3 1 noname -0.3454 8 C5 1.5069 1.3449 0.8539 C.3 1 noname 0.1061 9 N2 -3.5866 -3.6805 -1.7460 N.3 1 noname -0.3187 10 C6 -1.9729 -2.7581 -3.2417 C.2 1 noname 0.1441 11 C7 2.9286 1.4943 0.3085 C.3 1 noname 0.1198 12 O2 -2.1055 -2.1936 -4.3491 O.2 1 noname -0.2494 13 O3 -0.9742 -3.6464 -3.0521 O.3 1 noname -0.2138 14 N3 3.8879 1.3476 1.4019 N.3 1 noname -0.3172 15 C8 3.0807 2.8132 -0.2988 C.2 1 noname 0.1450 16 O4 3.3795 2.9136 -1.5084 O.2 1 noname -0.2487 17 O5 2.8987 3.9244 0.4460 O.3 1 noname -0.2133 18 H1 -0.9814 0.5083 0.8362 H 1 noname 0.0606 19 H2 -1.3896 -2.6680 -0.7435 H 1 noname 0.0402 20 H3 -2.8989 -1.6516 -0.2402 H 1 noname 0.0402 21 H4 0.8480 -1.6233 0.1214 H 1 noname 0.1560 22 H5 1.0339 1.3652 -1.2280 H 1 noname 0.0320 23 H6 -0.0863 2.3918 -0.1075 H 1 noname 0.0320 24 H7 -3.6433 -1.7537 -2.5260 H 1 noname 0.0580 25 H8 1.3384 2.0504 1.6675 H 1 noname 0.0647 26 H9 -4.5868 -3.6744 -1.6053 H 1 noname 0.1192 27 H10 -3.0620 -4.5320 -1.6053 H 1 noname 0.1192 28 H11 3.1561 0.7437 -0.4484 H 1 noname 0.0600 29 H12 -0.8324 -3.7725 -2.1111 H 1 noname 0.2213 30 H13 4.8768 1.2970 1.2028 H 1 noname 0.1192 31 H14 3.5618 1.2970 2.3565 H 1 noname 0.1192 32 H15 2.9363 3.6950 1.3774 H 1 noname 0.2213 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 8 7 1 11 8 11 1 12 10 12 2 13 10 13 1 14 11 14 1 15 11 15 1 16 15 16 2 17 15 17 1 18 2 18 1 19 3 19 1 20 3 20 1 21 4 21 1 22 5 22 1 23 5 23 1 24 6 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 11 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 17 32 1 @SUBSTRUCTURE 1 noname 1