@MOLECULE 56640724 31 32 1 SMALL USER_CHARGES @ATOM 1 S1 0.2263 -1.9104 0.9600 S.3 1 noname -0.1189 2 O1 2.3677 3.6395 1.0352 O.3 1 noname -0.2773 3 O2 -2.2959 -1.5179 -2.3721 O.2 1 noname -0.2554 4 O3 -2.9425 1.1433 -2.0842 O.3 1 noname -0.1961 5 O4 -0.8404 1.4867 -2.8163 O.2 1 noname -0.2274 6 N1 -0.1475 -1.0279 -1.9511 N.3 1 noname -0.0305 7 C1 0.9563 -0.0532 -1.7822 C.3 1 noname 0.0326 8 C2 0.2425 -2.4479 -1.7758 C.3 1 noname 0.0161 9 C3 1.1094 0.4831 -0.4044 C.2 1 noname -0.0165 10 C4 0.8931 -2.8782 -0.4356 C.3 1 noname 0.0114 11 C5 0.8115 -0.2437 0.8140 C.2 1 noname -0.0315 12 C6 1.6381 1.8080 -0.3326 C.2 1 noname -0.0152 13 C7 1.0152 0.3602 2.0880 C.2 1 noname -0.0272 14 C8 -1.4016 -0.6546 -2.2400 C.2 1 noname 0.1136 15 C9 1.8566 2.3928 0.9501 C.2 1 noname 0.0035 16 C10 1.5427 1.6787 2.1432 C.2 1 noname -0.0232 17 C11 -1.7080 0.6926 -2.3929 C.2 1 noname 0.1582 18 C12 1.3088 4.5856 1.0440 C.3 1 noname 0.0423 19 H1 0.8219 0.7727 -2.4807 H 1 noname 0.0486 20 H2 1.8603 -0.6405 -1.9437 H 1 noname 0.0486 21 H3 -0.6139 -3.0886 -1.9861 H 1 noname 0.0444 22 H4 1.0215 -2.6661 -2.5064 H 1 noname 0.0444 23 H5 0.7060 -3.9384 -0.2647 H 1 noname 0.0397 24 H6 1.9568 -2.6512 -0.5062 H 1 noname 0.0397 25 H7 1.8556 2.3269 -1.1834 H 1 noname 0.0653 26 H8 0.7867 -0.1442 2.9446 H 1 noname 0.0635 27 H9 1.6988 2.1203 3.0493 H 1 noname 0.0650 28 H10 1.7215 5.5921 1.1127 H 1 noname 0.0535 29 H11 0.6618 4.3988 1.9010 H 1 noname 0.0535 30 H12 0.7304 4.4920 0.1248 H 1 noname 0.0535 31 H13 -3.0630 2.0618 -1.7643 H 1 noname 0.2218 @BOND 1 1 10 1 2 1 11 1 3 2 15 1 4 2 18 1 5 3 14 2 6 4 17 1 7 4 31 1 8 5 17 2 9 6 7 1 10 6 8 1 11 6 14 1 12 7 9 1 13 7 19 1 14 7 20 1 15 8 10 1 16 8 21 1 17 8 22 1 18 9 11 2 19 9 12 1 20 10 23 1 21 10 24 1 22 11 13 1 23 12 15 2 24 12 25 1 25 13 16 2 26 13 26 1 27 14 17 1 28 15 16 1 29 16 27 1 30 18 28 1 31 18 29 1 32 18 30 1 @SUBSTRUCTURE 1 noname 1