@MOLECULE 90479160 30 30 1 SMALL USER_CHARGES @ATOM 1 S1 -3.5471 -1.0916 3.6914 S 1 noname 0.0455 2 O1 -0.4312 -1.4328 1.2076 O.3 1 noname -0.2067 3 O2 -4.4203 0.1765 4.0881 O.2 1 noname -0.1916 4 O3 -2.8718 -1.6994 4.9963 O.2 1 noname -0.1916 5 O4 0.7289 -3.3538 1.3976 O.2 1 noname -0.2584 6 C1 -2.2660 -0.5976 2.5274 C.3 1 noname 0.0812 7 C2 -4.6040 -2.3332 2.9289 C.3 1 noname 0.0544 8 C3 -1.4419 -1.8225 2.1258 C.3 1 noname 0.0730 9 C4 -5.2995 -3.1503 4.0196 C.3 1 noname -0.0489 10 C5 0.4229 -2.3538 0.7130 C.2 1 noname 0.0874 11 C6 0.9621 -2.1900 -0.5577 C.2 1 noname -0.0033 12 C7 1.1670 -0.9128 -1.0664 C.2 1 noname -0.0060 13 C8 1.2964 -3.3035 -1.3196 C.2 1 noname -0.0060 14 C9 1.7061 -0.7490 -2.3371 C.2 1 noname -0.0428 15 C10 1.8356 -3.1397 -2.5903 C.2 1 noname -0.0428 16 C11 2.0404 -1.8625 -3.0990 C.2 1 noname -0.0356 17 H1 -2.7283 -0.1641 1.6406 H 1 noname 0.0487 18 H2 -1.6149 0.1408 2.9955 H 1 noname 0.0487 19 H3 -5.3539 -1.8412 2.3096 H 1 noname 0.0460 20 H4 -3.9985 -2.9950 2.3096 H 1 noname 0.0460 21 H5 -2.0929 -2.5609 1.6578 H 1 noname 0.0586 22 H6 -0.9795 -2.2560 3.0126 H 1 noname 0.0586 23 H7 -5.9395 -3.9022 3.5579 H 1 noname 0.0243 24 H8 -5.9049 -2.4885 4.6390 H 1 noname 0.0243 25 H9 -4.5495 -3.6423 4.6390 H 1 noname 0.0243 26 H10 0.9216 -0.0957 -0.5073 H 1 noname 0.0631 27 H11 1.1461 -4.2407 -0.9463 H 1 noname 0.0631 28 H12 1.8565 0.1883 -2.7104 H 1 noname 0.0622 29 H13 2.0809 -3.9568 -3.1494 H 1 noname 0.0622 30 H14 2.4361 -1.7423 -4.0314 H 1 noname 0.0622 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 7 1 5 2 8 1 6 2 10 1 7 5 10 2 8 6 8 1 9 6 17 1 10 6 18 1 11 7 9 1 12 7 19 1 13 7 20 1 14 8 21 1 15 8 22 1 16 9 23 1 17 9 24 1 18 9 25 1 19 10 11 1 20 11 12 2 21 11 13 1 22 12 14 1 23 12 26 1 24 13 15 2 25 13 27 1 26 14 16 2 27 14 28 1 28 15 16 1 29 15 29 1 30 16 30 1 @SUBSTRUCTURE 1 noname 1