@MOLECULE 73425530 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -6.2555 -2.1898 1.3763 O.3 1 noname -0.3959 2 C1 -3.9452 -1.6102 1.7400 C.3 1 noname -0.0209 3 C2 -3.6156 -1.9085 0.2760 C.3 1 noname -0.0482 4 C3 -2.4367 -1.0404 -0.1684 C.3 1 noname -0.0489 5 C4 -2.1071 -1.3386 -1.6324 C.3 1 noname 0.0053 6 C5 -5.1241 -2.4783 2.1844 C.3 1 noname 0.0457 7 C6 -2.7262 -1.9211 2.6108 C.3 1 noname -0.0603 8 C7 -0.9821 -0.5103 -2.0565 C.2 1 noname -0.0579 9 C8 0.3189 -0.9774 -1.9106 C.2 1 noname -0.0653 10 C9 -1.2121 0.7455 -2.6062 C.2 1 noname -0.0653 11 C10 1.3899 -0.1888 -2.3143 C.2 1 noname -0.0635 12 C11 -0.1410 1.5342 -3.0100 C.2 1 noname -0.0635 13 C12 1.1599 1.0670 -2.8640 C.2 1 noname -0.0696 14 H1 -4.2086 -0.5578 1.8460 H 1 noname 0.0323 15 H2 -4.4841 -1.6870 -0.3443 H 1 noname 0.0270 16 H3 -3.3522 -2.9608 0.1700 H 1 noname 0.0270 17 H4 -2.7001 0.0120 -0.0624 H 1 noname 0.0270 18 H5 -1.5682 -1.2618 0.4519 H 1 noname 0.0270 19 H6 -2.9756 -1.1172 -2.2528 H 1 noname 0.0316 20 H7 -1.8437 -2.3910 -1.7385 H 1 noname 0.0316 21 H8 -5.3589 -2.2658 3.2274 H 1 noname 0.0566 22 H9 -4.8607 -3.5307 2.0784 H 1 noname 0.0566 23 H10 -2.9610 -1.7086 3.6538 H 1 noname 0.0234 24 H11 -2.4628 -2.9734 2.5047 H 1 noname 0.0234 25 H12 -1.8863 -1.3026 2.2942 H 1 noname 0.0234 26 H13 0.4876 -1.8989 -1.5072 H 1 noname 0.0625 27 H14 -2.1668 1.0883 -2.7133 H 1 noname 0.0625 28 H15 -7.0106 -2.7458 1.6609 H 1 noname 0.2100 29 H16 2.3446 -0.5316 -2.2072 H 1 noname 0.0622 30 H17 -0.3098 2.4557 -3.4134 H 1 noname 0.0622 31 H18 1.9459 1.6457 -3.1603 H 1 noname 0.0622 @BOND 1 1 6 1 2 1 28 1 3 2 3 1 4 2 6 1 5 2 7 1 6 2 14 1 7 3 4 1 8 3 15 1 9 3 16 1 10 4 5 1 11 4 17 1 12 4 18 1 13 5 8 1 14 5 19 1 15 5 20 1 16 6 21 1 17 6 22 1 18 7 23 1 19 7 24 1 20 7 25 1 21 8 9 2 22 8 10 1 23 9 11 1 24 9 26 1 25 10 12 2 26 10 27 1 27 11 13 2 28 11 29 1 29 12 13 1 30 12 30 1 31 13 31 1 @SUBSTRUCTURE 1 noname 1