@MOLECULE 71587112 30 30 1 SMALL USER_CHARGES @ATOM 1 S1 -3.0223 0.4334 -1.0859 S.3 1 noname -0.1722 2 O1 -0.5780 2.2746 2.8602 O.2 1 noname -0.2978 3 C1 -0.1814 3.4096 0.7454 C.3 1 noname 0.0200 4 C2 -1.3419 0.8752 -0.6158 C.3 1 noname 0.0171 5 C3 -0.2799 3.3436 -0.8022 C.3 1 noname -0.0419 6 C4 -0.8614 2.0729 -1.4779 C.3 1 noname -0.0378 7 C5 -1.2399 0.9491 0.9309 C.3 1 noname 0.0206 8 C6 -0.8380 4.6985 1.2438 C.3 1 noname -0.0373 9 C7 -0.6597 2.2159 1.6143 C.2 1 noname 0.1359 10 C8 -0.3927 -0.2781 -0.9472 C.3 1 noname -0.0503 11 C9 -2.3095 4.7161 0.8252 C.3 1 noname -0.0621 12 C10 -0.1201 5.9049 0.6352 C.3 1 noname -0.0621 13 H1 0.8772 3.5016 0.9883 H 1 noname 0.0385 14 H2 -0.8062 4.2242 -1.1706 H 1 noname 0.0274 15 H3 0.7245 3.4921 -1.1987 H 1 noname 0.0274 16 H4 -1.6504 2.3598 -2.1731 H 1 noname 0.0281 17 H5 -0.0952 1.6923 -2.1532 H 1 noname 0.0281 18 H6 -2.2082 0.7103 1.3707 H 1 noname 0.0360 19 H7 -0.6582 0.0967 1.2819 H 1 noname 0.0360 20 H8 -0.7688 4.7448 2.3306 H 1 noname 0.0304 21 H9 0.6233 -0.0062 -0.6610 H 1 noname 0.0244 22 H10 -0.6984 -1.1693 -0.3991 H 1 noname 0.0244 23 H11 -0.4267 -0.4805 -2.0177 H 1 noname 0.0244 24 H12 -2.7773 5.6344 1.1803 H 1 noname 0.0233 25 H13 -2.8209 3.8567 1.2588 H 1 noname 0.0233 26 H14 -2.3787 4.6698 -0.2616 H 1 noname 0.0233 27 H15 -0.5879 6.8231 0.9903 H 1 noname 0.0233 28 H16 -0.1893 5.8586 -0.4516 H 1 noname 0.0233 29 H17 0.9282 5.8923 0.9334 H 1 noname 0.0233 30 H18 -3.8446 1.4973 -0.8821 H 1 noname 0.1027 @BOND 1 1 4 1 2 1 30 1 3 2 9 2 4 3 5 1 5 3 8 1 6 3 9 1 7 3 13 1 8 4 6 1 9 4 7 1 10 4 10 1 11 5 6 1 12 5 14 1 13 5 15 1 14 6 16 1 15 6 17 1 16 7 9 1 17 7 18 1 18 7 19 1 19 8 11 1 20 8 12 1 21 8 20 1 22 10 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 12 29 1 @SUBSTRUCTURE 1 noname 1