@MOLECULE 72941653 33 32 1 SMALL USER_CHARGES @ATOM 1 S1 3.4373 -0.1804 -2.5702 S.2 1 noname 0.1616 2 S2 1.2612 0.5445 -0.3181 S 1 noname 0.0268 3 O1 4.9932 -0.7272 -2.9395 O.3 1 noname -0.2282 4 O2 -0.2830 0.9879 0.2062 O.3 1 noname -0.1454 5 O3 2.6516 0.1312 -3.9169 O.2 1 noname -0.2684 6 O4 1.8795 1.7165 -1.1968 O.2 1 noname -0.1607 7 O5 2.1931 0.2790 0.9426 O.2 1 noname -0.1607 8 C1 3.3157 -1.7491 -0.3474 C.3 1 noname -0.0397 9 C2 2.5596 -1.4493 -1.6432 C.3 1 noname 0.0634 10 C3 2.5697 -2.8277 0.4406 C.3 1 noname -0.0525 11 C4 3.3258 -3.1275 1.7365 C.3 1 noname -0.0533 12 C5 1.1510 -0.9542 -1.3089 C.3 1 noname 0.0943 13 C6 2.5797 -4.2061 2.5244 C.3 1 noname -0.0535 14 C7 3.3359 -4.5059 3.8203 C.3 1 noname -0.0561 15 C8 2.5898 -5.5845 4.6082 C.3 1 noname -0.0654 16 H1 3.3825 -0.8416 0.2527 H 1 noname 0.0275 17 H2 4.3192 -2.1018 -0.5855 H 1 noname 0.0275 18 H3 2.4929 -2.3569 -2.2432 H 1 noname 0.0423 19 H4 1.5662 -2.4750 0.6787 H 1 noname 0.0267 20 H5 2.5030 -3.7353 -0.1594 H 1 noname 0.0267 21 H6 3.3925 -2.2200 2.3365 H 1 noname 0.0266 22 H7 4.3293 -3.4802 1.4983 H 1 noname 0.0266 23 H8 0.6124 -0.7407 -2.2321 H 1 noname 0.0496 24 H9 0.6195 -1.7227 -0.7476 H 1 noname 0.0496 25 H10 1.5762 -3.8534 2.7626 H 1 noname 0.0266 26 H11 2.5130 -5.1137 1.9244 H 1 noname 0.0266 27 H12 3.4026 -3.5984 4.4203 H 1 noname 0.0264 28 H13 4.3394 -4.8586 3.5821 H 1 noname 0.0264 29 H14 3.1285 -5.7981 5.5314 H 1 noname 0.0230 30 H15 1.5863 -5.2318 4.8464 H 1 noname 0.0230 31 H16 2.5231 -6.4921 4.0082 H 1 noname 0.0230 32 H17 4.9332 -1.5432 -3.4789 H 1 noname 0.2213 33 H18 -0.8536 1.1645 -0.5707 H 1 noname 0.2384 @BOND 1 1 3 1 2 1 5 2 3 1 9 1 4 2 4 1 5 2 6 2 6 2 7 2 7 2 12 1 8 3 32 1 9 4 33 1 10 8 9 1 11 8 10 1 12 8 16 1 13 8 17 1 14 9 12 1 15 9 18 1 16 10 11 1 17 10 19 1 18 10 20 1 19 11 13 1 20 11 21 1 21 11 22 1 22 12 23 1 23 12 24 1 24 13 14 1 25 13 25 1 26 13 26 1 27 14 15 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 15 31 1 @SUBSTRUCTURE 1 noname 1