@MOLECULE DB01606 32 34 1 SMALL USER_CHARGES @ATOM 1 S1 2.4831 0.8497 2.1963 S 1 noname 0.0598 2 O1 2.8263 1.7793 0.9390 O.2 1 noname -0.1844 3 O2 3.2581 -0.5522 2.0266 O.2 1 noname -0.1844 4 C1 0.6759 0.6039 2.4600 C.3 1 noname 0.1210 5 C2 2.9030 1.6396 3.8074 C.3 1 noname 0.1359 6 C3 0.6784 0.5852 4.0407 C.3 1 noname 0.1275 7 C4 0.2623 -0.7723 1.8356 C.3 1 noname 0.0595 8 C5 -0.0913 1.8312 1.8946 C.3 1 noname -0.0393 9 N1 1.7198 1.4717 4.6725 N.3 1 noname -0.0444 10 C6 3.8151 0.8179 4.7272 C.3 1 noname 0.0544 11 C7 -0.6714 0.7235 4.8130 C.2 1 noname 0.1451 12 N2 0.2382 -1.0451 0.4051 N.3 1 noname 0.0223 13 C8 2.5543 0.6437 5.5927 C.2 1 noname 0.0534 14 O3 -1.0478 -0.1875 5.5817 O.2 1 noname -0.2487 15 O4 -1.4321 1.8269 4.6507 O.3 1 noname -0.2133 16 N3 0.1544 -2.2548 -0.0502 N.2 1 noname -0.2167 17 C9 0.3202 -0.2056 -0.6659 C.2 1 noname -0.0258 18 O5 2.3185 0.0385 6.6607 O.2 1 noname -0.2920 19 N4 0.1528 -2.2630 -1.3492 N.2 1 noname -0.1614 20 C10 0.2383 -0.9987 -1.7977 C.2 1 noname 0.0571 21 H1 3.2958 2.6515 3.7085 H 1 noname 0.0680 22 H2 0.9856 -0.4459 4.2150 H 1 noname 0.0601 23 H3 1.0109 -1.4835 2.1846 H 1 noname 0.0510 24 H4 -0.7852 -0.9075 2.1050 H 1 noname 0.0510 25 H5 -0.4690 2.4353 2.7196 H 1 noname 0.0250 26 H6 0.5830 2.4314 1.2837 H 1 noname 0.0250 27 H7 -0.9263 1.4879 1.2837 H 1 noname 0.0250 28 H8 4.1161 -0.1201 4.2607 H 1 noname 0.0391 29 H9 4.5583 1.4447 5.2199 H 1 noname 0.0391 30 H10 -1.6742 2.1780 5.5107 H 1 noname 0.2213 31 H11 0.4290 0.8782 -0.6256 H 1 noname 0.0826 32 H12 0.2407 -0.6873 -2.8422 H 1 noname 0.0873 @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 5 9 1 9 5 10 1 10 6 11 1 11 6 9 1 12 7 12 1 13 9 13 1 14 10 13 1 15 11 14 2 16 11 15 1 17 12 16 1 18 12 17 1 19 13 18 2 20 16 19 2 21 17 20 2 22 19 20 1 23 5 21 1 24 6 22 1 25 7 23 1 26 7 24 1 27 8 25 1 28 8 26 1 29 8 27 1 30 10 28 1 31 10 29 1 32 15 30 1 33 17 31 1 34 20 32 1 @SUBSTRUCTURE 1 noname 1