@MOLECULE 71587513 32 31 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8290 2.9079 0.0954 O.3 1 noname -0.2098 2 O2 -0.9014 4.1055 -0.1450 O.2 1 noname -0.2610 3 C1 3.7966 1.4976 -0.1164 C.3 1 noname -0.0166 4 C2 4.8685 3.4750 2.0776 C.3 1 noname -0.0379 5 C3 3.6608 2.9559 -0.0747 C.2 1 noname -0.0860 6 C4 4.1398 3.7902 0.8636 C.2 1 noname -0.0871 7 C5 2.6836 0.5470 -0.0596 C.2 1 noname -0.0745 8 C6 4.0603 3.7717 3.3505 C.3 1 noname -0.0619 9 C7 1.3473 0.6613 -0.0095 C.2 1 noname -0.0621 10 C8 -3.6508 4.0235 0.4522 C.3 1 noname 0.0539 11 C9 0.6096 1.7943 -0.0494 C.2 1 noname -0.0237 12 C10 -0.7292 1.8228 -0.0323 C.2 1 noname 0.0555 13 C11 -5.1323 3.6587 0.4101 C.3 1 noname -0.0409 14 C12 -1.4701 2.9943 -0.0430 C.2 1 noname 0.0945 15 H1 4.3794 1.2766 -1.0165 H 1 noname 0.0353 16 H2 4.3626 1.1785 0.7420 H 1 noname 0.0353 17 H3 5.2273 2.4446 2.1286 H 1 noname 0.0307 18 H4 5.7043 4.1719 2.1391 H 1 noname 0.0307 19 H5 3.1832 3.3663 -0.8338 H 1 noname 0.0575 20 H6 4.0114 4.7602 0.6855 H 1 noname 0.0572 21 H7 2.9974 -0.4015 -0.0325 H 1 noname 0.0579 22 H8 4.6560 3.5164 4.2269 H 1 noname 0.0233 23 H9 3.1461 3.1782 3.3471 H 1 noname 0.0233 24 H10 3.8056 4.8311 3.3804 H 1 noname 0.0233 25 H11 0.8182 -0.1896 0.0973 H 1 noname 0.0619 26 H12 -3.4603 4.8491 -0.2335 H 1 noname 0.0570 27 H13 -3.3695 4.3644 1.4485 H 1 noname 0.0570 28 H14 1.0940 2.6577 -0.0671 H 1 noname 0.0624 29 H15 -5.7286 4.5284 0.6864 H 1 noname 0.0254 30 H16 -5.3996 3.3401 -0.5974 H 1 noname 0.0254 31 H17 -5.3268 2.8472 1.1114 H 1 noname 0.0254 32 H18 -1.2448 0.9656 0.0184 H 1 noname 0.0686 @BOND 1 1 10 1 2 1 14 1 3 2 14 2 4 3 5 1 5 3 7 1 6 3 15 1 7 3 16 1 8 4 6 1 9 4 8 1 10 4 17 1 11 4 18 1 12 5 6 2 13 5 19 1 14 6 20 1 15 7 9 2 16 7 21 1 17 8 22 1 18 8 23 1 19 8 24 1 20 9 11 1 21 9 25 1 22 10 13 1 23 10 26 1 24 10 27 1 25 11 12 2 26 11 28 1 27 12 14 1 28 12 32 1 29 13 29 1 30 13 30 1 31 13 31 1 @SUBSTRUCTURE 1 noname 1