@MOLECULE DB03004 46 46 1 SMALL USER_CHARGES @ATOM 1 S1 -1.5882 -2.0406 0.7081 S.2 1 noname 0.1487 2 O1 -2.6732 -1.4498 1.7090 O.2 1 noname -0.3168 3 C1 -1.9132 -1.4342 -0.9553 C.3 1 noname 0.0315 4 C2 -1.6774 -3.8384 0.7194 C.3 1 noname -0.0056 5 C3 -1.8374 0.0939 -0.9649 C.3 1 noname 0.1109 6 N1 -0.5508 0.5031 -0.5585 N.3 1 noname -0.0413 7 C4 -2.1010 0.5857 -2.3140 C.2 1 noname 0.1444 8 C5 0.7080 0.7779 -1.2679 C.2 1 noname 0.0638 9 C6 0.0571 0.8217 0.7370 C.3 1 noname 0.0919 10 O2 -3.0664 1.3519 -2.5224 O.2 1 noname -0.2492 11 O3 -1.3021 0.2131 -3.3365 O.3 1 noname -0.2137 12 O4 1.0725 0.7451 -2.4631 O.2 1 noname -0.2839 13 C7 1.3861 1.1197 0.0569 C.3 1 noname 0.1508 14 S2 -0.6488 2.3514 1.3709 S.3 1 noname -0.1569 15 N2 1.6350 2.4710 0.1092 N.2 1 noname -0.2211 16 C8 2.8312 2.8946 0.2325 C.2 1 noname 0.0218 17 O5 3.8308 2.0360 0.3099 O.3 1 noname -0.2649 18 C9 3.0900 4.3000 0.2869 C.3 1 noname 0.0116 19 C10 3.0451 4.7709 1.7419 C.3 1 noname -0.0437 20 C11 3.3219 6.2745 1.8002 C.3 1 noname -0.0279 21 C12 3.2770 6.7454 3.2552 C.3 1 noname 0.0913 22 N3 3.5416 8.1822 3.3108 N.3 1 noname -0.3194 23 C13 4.2904 6.0336 4.0286 C.2 1 noname 0.1437 24 O6 3.9514 5.3271 5.0024 O.2 1 noname -0.2496 25 O7 5.5935 6.1386 3.6919 O.3 1 noname -0.2140 26 H1 -1.1042 -1.7408 -1.6183 H 1 noname 0.0368 27 H2 -2.9480 -1.6468 -1.2237 H 1 noname 0.0368 28 H3 -1.6951 -4.1948 1.7493 H 1 noname 0.0310 29 H4 -2.5845 -4.1604 0.2079 H 1 noname 0.0310 30 H5 -0.8067 -4.2486 0.2079 H 1 noname 0.0310 31 H6 -2.5397 0.5587 -0.2730 H 1 noname 0.0585 32 H7 0.0487 0.0071 1.4611 H 1 noname 0.0615 33 H8 -1.2665 -0.7452 -3.3819 H 1 noname 0.2213 34 H9 2.3506 0.7294 0.3819 H 1 noname 0.0676 35 H10 -0.6377 2.3273 2.6907 H 1 noname 0.1039 36 H11 4.0328 1.8624 1.2322 H 1 noname 0.2195 37 H12 4.1107 4.4242 -0.0746 H 1 noname 0.0353 38 H13 2.2627 4.7711 -0.2439 H 1 noname 0.0353 39 H14 2.0218 4.6257 2.0882 H 1 noname 0.0272 40 H15 3.8698 4.2789 2.2575 H 1 noname 0.0272 41 H16 4.3452 6.4196 1.4539 H 1 noname 0.0288 42 H17 2.4972 6.7665 1.2846 H 1 noname 0.0288 43 H18 2.3063 6.5589 3.7146 H 1 noname 0.0571 44 H19 4.4932 8.5201 3.3300 H 1 noname 0.1191 45 H20 2.7727 8.8368 3.3300 H 1 noname 0.1191 46 H21 6.1274 6.1816 4.4886 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 5 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 9 13 1 15 13 15 1 16 15 16 2 17 16 17 1 18 16 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 21 23 1 24 23 24 2 25 23 25 1 26 3 26 1 27 3 27 1 28 4 28 1 29 4 29 1 30 4 30 1 31 5 31 1 32 9 32 1 33 11 33 1 34 13 34 1 35 14 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 19 39 1 40 19 40 1 41 20 41 1 42 20 42 1 43 21 43 1 44 22 44 1 45 22 45 1 46 25 46 1 @SUBSTRUCTURE 1 noname 1