@MOLECULE 119025773 30 31 1 SMALL USER_CHARGES @ATOM 1 S1 0.3375 -0.0728 -0.1109 S.3 1 noname -0.1892 2 O1 5.2447 -4.9557 -3.7260 O.3 1 noname -0.2168 3 O2 5.0262 -6.8458 -2.5210 O.2 1 noname -0.2533 4 O3 4.1366 -0.2140 0.9082 O.2 1 noname -0.2911 5 C1 3.1529 -5.4292 -2.5748 C.3 1 noname 0.0671 6 C2 3.1518 -4.1610 -1.8515 C.2 1 noname -0.0284 7 C3 4.2503 -3.7999 -1.0800 C.2 1 noname -0.0387 8 C4 2.0523 -3.3146 -1.9343 C.2 1 noname -0.0387 9 C5 3.1498 -1.7461 -0.4742 C.2 1 noname -0.0150 10 C6 2.5646 -6.5250 -1.6837 C.3 1 noname -0.0490 11 C7 4.2492 -2.5925 -0.3913 C.2 1 noname -0.0145 12 C8 2.0513 -2.1071 -1.2456 C.2 1 noname -0.0145 13 C9 4.5224 -5.7808 -2.9386 C.2 1 noname 0.1386 14 C10 3.1488 -0.5387 0.2145 C.2 1 noname 0.0806 15 C11 2.0493 0.3077 0.1316 C.2 1 noname 0.0492 16 C12 1.9809 1.7025 0.2162 C.2 1 noname 0.0088 17 C13 0.7010 2.2990 0.0938 C.2 1 noname -0.0151 18 C14 -0.4468 1.5112 -0.1044 C.2 1 noname 0.0288 19 H1 2.5504 -5.3328 -3.4780 H 1 noname 0.0456 20 H2 5.0571 -4.4210 -1.0192 H 1 noname 0.0626 21 H3 1.2463 -3.5795 -2.5004 H 1 noname 0.0626 22 H4 2.5654 -7.4718 -2.2238 H 1 noname 0.0242 23 H5 1.5421 -6.2625 -1.4121 H 1 noname 0.0242 24 H6 3.1671 -6.6214 -0.7805 H 1 noname 0.0242 25 H7 5.0553 -2.3276 0.1748 H 1 noname 0.0630 26 H8 1.2445 -1.4860 -1.3064 H 1 noname 0.0630 27 H9 2.8180 2.2672 0.3602 H 1 noname 0.0639 28 H10 0.6113 3.3134 0.1503 H 1 noname 0.0631 29 H11 -1.4270 1.7725 -0.2112 H 1 noname 0.0739 30 H12 6.2194 -4.9172 -3.6317 H 1 noname 0.2213 @BOND 1 1 15 1 2 1 18 1 3 2 13 1 4 2 30 1 5 3 13 2 6 4 14 2 7 5 6 1 8 5 10 1 9 5 13 1 10 5 19 1 11 6 7 2 12 6 8 1 13 7 11 1 14 7 20 1 15 8 12 2 16 8 21 1 17 9 11 2 18 9 12 1 19 9 14 1 20 10 22 1 21 10 23 1 22 10 24 1 23 11 25 1 24 12 26 1 25 14 15 1 26 15 16 2 27 16 17 1 28 16 27 1 29 17 18 2 30 17 28 1 31 18 29 1 @SUBSTRUCTURE 1 noname 1