@MOLECULE DB03309 30 30 1 SMALL USER_CHARGES @ATOM 1 S1 -3.0076 -3.7650 1.8298 S 1 noname 0.0270 2 O1 -3.5541 -4.5625 3.0921 O.2 1 noname -0.1606 3 O2 -4.2327 -3.1920 0.9938 O.2 1 noname -0.1606 4 O3 -2.0988 -4.8054 0.8564 O.3 1 noname -0.1454 5 C1 -1.9700 -2.4026 2.3840 C.3 1 noname 0.0947 6 C2 -1.3915 -1.6750 1.1688 C.3 1 noname 0.0141 7 N1 -0.5487 -0.5684 1.6189 N.3 1 noname -0.3126 8 C3 0.0041 0.1269 0.4577 C.3 1 noname 0.0069 9 C4 0.8637 -0.8736 -0.3901 C.3 1 noname -0.0377 10 C5 0.6887 1.4601 0.9232 C.3 1 noname -0.0377 11 C6 2.0750 -0.2313 -1.1303 C.3 1 noname -0.0518 12 C7 2.2477 1.4139 0.9636 C.3 1 noname -0.0518 13 C8 2.9352 0.7635 -0.2814 C.3 1 noname -0.0532 14 H1 -1.5838 -5.3951 1.4119 H 1 noname 0.2384 15 H2 -2.5892 -1.6488 2.8704 H 1 noname 0.0501 16 H3 -1.0921 -2.7988 2.8944 H 1 noname 0.0501 17 H4 -0.7263 -2.3695 0.6557 H 1 noname 0.0441 18 H5 -2.2234 -1.2195 0.6316 H 1 noname 0.0441 19 H6 -0.3752 -0.3223 2.5830 H 1 noname 0.1225 20 H7 -0.8197 0.4280 -0.1895 H 1 noname 0.0464 21 H8 1.2970 -1.5717 0.3261 H 1 noname 0.0282 22 H9 0.2028 -1.2391 -1.1760 H 1 noname 0.0282 23 H10 0.4384 2.2019 0.1649 H 1 noname 0.0282 24 H11 0.3744 1.6092 1.9562 H 1 noname 0.0282 25 H12 2.7398 -1.0611 -1.3705 H 1 noname 0.0267 26 H13 1.6401 0.3677 -1.9304 H 1 noname 0.0267 27 H14 2.5686 2.4556 0.9628 H 1 noname 0.0267 28 H15 2.4968 0.7675 1.8052 H 1 noname 0.0267 29 H16 3.7484 0.1620 0.1249 H 1 noname 0.0266 30 H17 3.1542 1.5945 -0.9517 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 13 1 13 12 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 13 29 1 30 13 30 1 @SUBSTRUCTURE 1 noname 1