@MOLECULE 91667754 50 51 1 SMALL USER_CHARGES @ATOM 1 S1 -0.4638 0.7963 3.5908 S 1 noname -0.0429 2 S2 0.3724 -5.3209 0.2629 S 1 noname -0.0429 3 O1 1.0631 1.5659 3.7528 O.3 1 noname -0.1481 4 O2 1.7934 -5.5542 -0.6602 O.3 1 noname -0.1481 5 O3 -1.2943 1.2633 4.8758 O.2 1 noname -0.1679 6 O4 -1.2444 1.5290 2.3893 O.2 1 noname -0.1679 7 O5 -0.8870 -6.0014 -0.4568 O.2 1 noname -0.1679 8 O6 0.6475 -6.3701 1.4549 O.2 1 noname -0.1679 9 C1 0.1629 -2.8996 -2.2390 C.3 1 noname 0.0344 10 C2 -0.2916 -1.5766 5.9930 C.3 1 noname 0.0344 11 C3 0.0965 -2.5769 -0.7237 C.2 1 noname 0.0321 12 C4 -0.0595 -1.9047 4.4993 C.2 1 noname 0.0321 13 C5 -0.0134 -1.5229 2.0300 C.2 1 noname 0.0367 14 C6 0.1366 -2.9216 1.7450 C.2 1 noname 0.0367 15 C7 -0.1655 -0.9836 3.3700 C.2 1 noname 0.0331 16 C8 0.1757 -3.5006 0.4161 C.2 1 noname 0.0331 17 C9 0.0239 -1.1903 -0.3946 C.2 1 noname -0.0291 18 C10 0.2414 -3.2473 4.1582 C.2 1 noname -0.0291 19 C11 0.2969 -3.7342 2.8711 C.2 1 noname 0.0080 20 C12 0.0103 -0.6862 0.8920 C.2 1 noname 0.0080 21 C13 0.7023 -0.5423 6.6378 C.3 1 noname -0.0560 22 C14 -1.7849 -1.2770 6.2211 C.3 1 noname -0.0560 23 C15 -0.2460 -2.7369 7.0332 C.3 1 noname -0.0560 24 C16 1.6349 -2.6748 -2.6861 C.3 1 noname -0.0560 25 C17 -0.6922 -1.9959 -3.1966 C.3 1 noname -0.0560 26 C18 -0.4140 -4.2926 -2.6405 C.3 1 noname -0.0560 27 H1 0.3984 -3.9612 4.8652 H 1 noname 0.0626 28 H2 -0.0110 -0.4703 -1.1209 H 1 noname 0.0626 29 H3 0.4547 -4.7176 2.8197 H 1 noname 0.0629 30 H4 0.0279 0.3298 0.9514 H 1 noname 0.0629 31 H5 -0.5548 -4.5259 -3.6964 H 1 noname 0.0239 32 H6 -1.3621 -4.4038 -2.1098 H 1 noname 0.0239 33 H7 0.4831 -0.2801 7.6840 H 1 noname 0.0239 34 H8 0.7739 0.4091 6.1253 H 1 noname 0.0239 35 H9 0.2414 -5.0933 -2.3455 H 1 noname 0.0239 36 H10 -0.5564 -2.3271 -4.2262 H 1 noname 0.0239 37 H11 -1.7451 -2.0739 -2.9257 H 1 noname 0.0239 38 H12 -0.3688 -0.9592 -3.1028 H 1 noname 0.0239 39 H13 1.7284 -2.8911 -3.7503 H 1 noname 0.0239 40 H14 1.9169 -1.6385 -2.4998 H 1 noname 0.0239 41 H15 2.2912 -3.3371 -2.1216 H 1 noname 0.0239 42 H16 -0.4279 -2.3377 8.0310 H 1 noname 0.0239 43 H17 -1.0129 -3.4726 6.7907 H 1 noname 0.0239 44 H18 1.6994 -0.9791 6.5816 H 1 noname 0.0239 45 H19 -1.9524 -1.0452 7.2730 H 1 noname 0.0239 46 H20 -2.3771 -2.1486 5.9424 H 1 noname 0.0239 47 H21 -2.0821 -0.4251 5.6096 H 1 noname 0.0239 48 H22 0.7348 -3.2117 7.0050 H 1 noname 0.0239 49 H23 1.4272 1.7597 2.8639 H 1 noname 0.2388 50 H24 2.5791 -5.4154 -0.0911 H 1 noname 0.2388 @BOND 1 1 3 1 2 1 5 2 3 1 6 2 4 1 15 1 5 2 4 1 6 2 7 2 7 2 8 2 8 2 16 1 9 3 49 1 10 4 50 1 11 9 11 1 12 9 24 1 13 9 25 1 14 9 26 1 15 10 12 1 16 10 21 1 17 10 22 1 18 10 23 1 19 11 16 2 20 11 17 1 21 12 15 2 22 12 18 1 23 13 14 2 24 13 15 1 25 13 20 1 26 14 16 1 27 14 19 1 28 17 20 2 29 17 28 1 30 18 19 2 31 18 27 1 32 19 29 1 33 20 30 1 34 21 33 1 35 21 34 1 36 21 44 1 37 22 45 1 38 22 46 1 39 22 47 1 40 23 42 1 41 23 43 1 42 23 48 1 43 24 39 1 44 24 40 1 45 24 41 1 46 25 36 1 47 25 37 1 48 25 38 1 49 26 31 1 50 26 32 1 51 26 35 1 @SUBSTRUCTURE 1 noname 1