@MOLECULE DB00870 30 31 1 SMALL USER_CHARGES @ATOM 1 S1 0.3628 -0.0717 0.1023 S.3 1 noname -0.1892 2 C1 2.0720 0.3131 -0.1513 C.2 1 noname 0.0492 3 C2 -0.4150 1.5137 0.1777 C.2 1 noname 0.0288 4 C3 3.1665 -0.5326 -0.2888 C.2 1 noname 0.0806 5 C4 2.0079 1.7106 -0.1738 C.2 1 noname 0.0088 6 C5 0.7327 2.3054 -0.0046 C.2 1 noname -0.0151 7 O1 4.1443 -0.1813 -0.9838 O.2 1 noname -0.2911 8 C6 3.1736 -1.7689 0.3464 C.2 1 noname -0.0150 9 C7 4.2681 -2.6146 0.2088 C.2 1 noname -0.0145 10 C8 2.0863 -2.1595 1.1192 C.2 1 noname -0.0145 11 C9 4.2753 -3.8510 0.8440 C.2 1 noname -0.0387 12 C10 2.0935 -3.3959 1.7544 C.2 1 noname -0.0387 13 C11 3.1880 -4.2416 1.6168 C.2 1 noname -0.0284 14 C12 3.1955 -5.5402 2.2840 C.3 1 noname 0.0671 15 C13 2.6161 -6.5458 1.3982 C.2 1 noname 0.1386 16 C14 2.3709 -5.4576 3.5701 C.3 1 noname -0.0490 17 O2 3.2966 -7.5324 1.0430 O.2 1 noname -0.2533 18 O3 1.3455 -6.4102 0.9628 O.3 1 noname -0.2168 19 H1 -1.4152 1.9259 0.3117 H 1 noname 0.0739 20 H2 2.9088 2.3075 -0.3164 H 1 noname 0.0639 21 H3 0.6328 3.3908 -0.0150 H 1 noname 0.0631 22 H4 5.1208 -2.3083 -0.3972 H 1 noname 0.0630 23 H5 1.2280 -1.4964 1.2271 H 1 noname 0.0630 24 H6 5.1336 -4.5142 0.7361 H 1 noname 0.0626 25 H7 1.2408 -3.7022 2.3604 H 1 noname 0.0626 26 H8 4.2317 -5.8159 2.4800 H 1 noname 0.0456 27 H9 2.1451 -6.4641 3.9223 H 1 noname 0.0242 28 H10 2.9393 -4.9249 4.3326 H 1 noname 0.0242 29 H11 1.4409 -4.9249 3.3718 H 1 noname 0.0242 30 H12 0.7540 -6.3471 1.7163 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 2 7 4 8 1 8 5 6 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 12 13 1 15 13 14 1 16 14 15 1 17 14 16 1 18 15 17 2 19 15 18 1 20 3 19 1 21 5 20 1 22 6 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 14 26 1 28 16 27 1 29 16 28 1 30 16 29 1 31 18 30 1 @SUBSTRUCTURE 1 noname 1