@MOLECULE 76967093 40 40 1 SMALL USER_CHARGES @ATOM 1 S1 3.9310 1.0889 0.1356 S 1 noname -0.0465 2 O1 4.3662 1.2952 -1.4843 O.3 1 noname -0.1486 3 O2 4.1740 2.4466 0.9268 O.2 1 noname -0.1687 4 O3 4.8155 -0.0651 0.7792 O.2 1 noname -0.1687 5 C1 -2.6518 4.0383 3.6045 C.3 1 noname -0.0533 6 C2 -2.3952 3.7341 2.1272 C.3 1 noname -0.0530 7 C3 -3.7186 5.1287 3.7229 C.3 1 noname -0.0533 8 C4 -1.3284 2.6437 2.0089 C.3 1 noname -0.0492 9 C5 -3.9752 5.4329 5.2002 C.3 1 noname -0.0535 10 C6 -1.0718 2.3395 0.5315 C.3 1 noname 0.0081 11 C7 -5.0419 6.5233 5.3185 C.3 1 noname -0.0561 12 C8 -0.0538 1.2990 0.4186 C.2 1 noname -0.0292 13 C9 1.2897 1.6467 0.3404 C.2 1 noname 0.0177 14 C10 -5.2986 6.8275 6.7958 C.3 1 noname -0.0654 15 C11 -0.4282 -0.0393 0.3893 C.2 1 noname -0.0270 16 C12 2.2589 0.6561 0.2329 C.2 1 noname 0.0243 17 C13 0.5410 -1.0299 0.2818 C.2 1 noname -0.0348 18 C14 1.8845 -0.6822 0.2036 C.2 1 noname 0.0136 19 H1 -2.9982 3.1350 4.1067 H 1 noname 0.0266 20 H2 -1.7282 4.3816 4.0706 H 1 noname 0.0266 21 H3 -3.3188 3.3908 1.6612 H 1 noname 0.0267 22 H4 -2.0487 4.6374 1.6251 H 1 noname 0.0267 23 H5 -4.6422 4.7854 3.2568 H 1 noname 0.0266 24 H6 -3.3721 6.0320 3.2207 H 1 noname 0.0266 25 H7 -1.6749 1.7404 2.5110 H 1 noname 0.0270 26 H8 -0.4048 2.9870 2.4749 H 1 noname 0.0270 27 H9 -4.3216 4.5296 5.7023 H 1 noname 0.0266 28 H10 -3.0515 5.7762 5.6662 H 1 noname 0.0266 29 H11 -1.9954 1.9962 0.0655 H 1 noname 0.0316 30 H12 -0.7253 3.2428 0.0294 H 1 noname 0.0316 31 H13 -5.9656 6.1800 4.8525 H 1 noname 0.0264 32 H14 -4.6955 7.4266 4.8164 H 1 noname 0.0264 33 H15 1.5644 2.6288 0.3620 H 1 noname 0.0642 34 H16 -6.0585 7.6043 6.8802 H 1 noname 0.0230 35 H17 -5.6450 5.9242 7.2980 H 1 noname 0.0230 36 H18 -4.3749 7.1708 7.2619 H 1 noname 0.0230 37 H19 -1.4141 -0.2945 0.4466 H 1 noname 0.0625 38 H20 0.2662 -2.0120 0.2602 H 1 noname 0.0623 39 H21 2.5957 -1.4091 0.1247 H 1 noname 0.0639 40 H22 5.2506 1.7146 -1.5341 H 1 noname 0.2388 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 16 1 5 2 40 1 6 5 6 1 7 5 7 1 8 5 19 1 9 5 20 1 10 6 8 1 11 6 21 1 12 6 22 1 13 7 9 1 14 7 23 1 15 7 24 1 16 8 10 1 17 8 25 1 18 8 26 1 19 9 11 1 20 9 27 1 21 9 28 1 22 10 12 1 23 10 29 1 24 10 30 1 25 11 14 1 26 11 31 1 27 11 32 1 28 12 13 2 29 12 15 1 30 13 16 1 31 13 33 1 32 14 34 1 33 14 35 1 34 14 36 1 35 15 17 2 36 15 37 1 37 16 18 2 38 17 18 1 39 17 38 1 40 18 39 1 @SUBSTRUCTURE 1 noname 1