@MOLECULE 71586804 32 31 1 SMALL USER_CHARGES @ATOM 1 O1 2.4669 -1.0249 0.1776 O.3 1 noname -0.3831 2 O2 4.0792 2.6786 1.7248 O.3 1 noname -0.3956 3 O3 0.1470 -1.1638 -1.2486 O.2 1 noname -0.2866 4 O4 -3.4723 -0.1381 3.8328 O.3 1 noname -0.2186 5 O5 -4.1434 -0.8274 1.8533 O.2 1 noname -0.2555 6 N1 -0.5116 0.4957 0.1631 N.3 1 noname -0.0704 7 C1 2.1588 1.3807 0.7137 C.3 1 noname 0.0223 8 C2 1.8480 0.1685 -0.2602 C.3 1 noname 0.1344 9 C3 3.7030 1.5928 0.8718 C.3 1 noname 0.0513 10 C4 1.6369 1.1358 2.1604 C.3 1 noname -0.0547 11 C5 1.6182 2.7344 0.1245 C.3 1 noname -0.0547 12 C6 0.4268 -0.1972 -0.4944 C.2 1 noname 0.0521 13 C7 -1.8097 0.0685 0.4557 C.3 1 noname 0.0121 14 C8 -1.9196 0.0777 1.9937 C.3 1 noname 0.0464 15 C9 -3.2242 -0.3284 2.5260 C.2 1 noname 0.1354 16 H1 2.2977 0.3486 -1.2298 H 1 noname 0.0704 17 H2 4.1452 1.7855 -0.1041 H 1 noname 0.0570 18 H3 4.1863 0.6991 1.2579 H 1 noname 0.0570 19 H4 1.6548 3.5823 0.8251 H 1 noname 0.0238 20 H5 0.6151 2.6784 -0.3275 H 1 noname 0.0238 21 H6 1.8768 1.9971 2.7839 H 1 noname 0.0238 22 H7 0.5565 0.9934 2.1377 H 1 noname 0.0238 23 H8 2.1122 0.2455 2.5722 H 1 noname 0.0238 24 H9 2.2736 2.9721 -0.7134 H 1 noname 0.0238 25 H10 2.1374 -1.2548 1.0714 H 1 noname 0.2111 26 H11 -0.2377 1.3375 0.5766 H 1 noname 0.1310 27 H12 5.0565 2.7382 1.7660 H 1 noname 0.2100 28 H13 -2.5274 0.7733 0.0359 H 1 noname 0.0438 29 H14 -2.0225 -0.9215 0.0524 H 1 noname 0.0438 30 H15 -1.6661 1.0687 2.3701 H 1 noname 0.0386 31 H16 -1.1834 -0.5943 2.4347 H 1 noname 0.0386 32 H17 -4.3579 -0.4151 4.1239 H 1 noname 0.2213 @BOND 1 8 1 1 2 1 25 1 3 2 9 1 4 2 27 1 5 3 12 2 6 4 15 1 7 4 32 1 8 5 15 2 9 6 12 1 10 6 13 1 11 6 26 1 12 7 8 1 13 7 9 1 14 7 10 1 15 7 11 1 16 8 12 1 17 8 16 1 18 9 17 1 19 9 18 1 20 10 21 1 21 10 22 1 22 10 23 1 23 11 19 1 24 11 20 1 25 11 24 1 26 13 14 1 27 13 28 1 28 13 29 1 29 14 15 1 30 14 30 1 31 14 31 1 @SUBSTRUCTURE 1 noname 1