@MOLECULE 71587429 29 30 1 SMALL USER_CHARGES @ATOM 1 S1 -2.7989 -6.4452 1.9713 S.2 1 noname -0.1169 2 O1 3.2239 0.0574 0.1294 O.3 1 noname -0.3869 3 O2 0.4985 -3.5793 3.9531 O.2 1 noname -0.2861 4 N1 1.6986 0.9168 3.0787 N.3 1 noname -0.1419 5 N2 -0.6638 -3.5262 1.1838 N.2 1 noname -0.2532 6 N3 -1.1846 -4.3896 1.9310 N.3 1 noname 0.0293 7 N4 -2.0798 -4.9781 -0.0692 N.3 1 noname -0.1250 8 C1 2.0541 0.5671 0.7821 C.3 1 noname 0.0937 9 C2 2.3760 1.4852 1.9736 C.3 1 noname 0.0332 10 C3 1.3437 -0.5023 1.4345 C.2 1 noname -0.0075 11 C4 1.2724 -0.2860 2.7666 C.2 1 noname -0.0680 12 C5 0.7882 -1.5988 0.8597 C.2 1 noname 0.0308 13 C6 0.8815 -1.2388 3.6286 C.2 1 noname 0.0481 14 C7 0.5997 1.7296 3.4250 C.3 1 noname -0.0083 15 C8 0.1290 -2.6552 1.6720 C.2 1 noname 0.0697 16 C9 0.5104 -2.5870 3.1931 C.2 1 noname 0.1057 17 C10 -1.9567 -5.1737 1.2203 C.2 1 noname -0.0499 18 H1 1.3901 1.0857 0.0803 H 1 noname 0.0666 19 H2 1.9823 2.4831 1.7801 H 1 noname 0.0465 20 H3 3.4513 1.4268 2.1425 H 1 noname 0.0465 21 H4 0.8228 -1.6978 -0.1247 H 1 noname 0.0651 22 H5 0.8428 -1.0218 4.5938 H 1 noname 0.0681 23 H6 0.0780 1.2918 4.2761 H 1 noname 0.0398 24 H7 -0.0821 1.7992 2.5775 H 1 noname 0.0398 25 H8 0.9538 2.7260 3.6893 H 1 noname 0.0398 26 H9 3.7606 0.8042 -0.2092 H 1 noname 0.2109 27 H10 -1.7129 -3.9490 2.6149 H 1 noname 0.1579 28 H11 -2.6830 -5.6407 -0.4406 H 1 noname 0.1261 29 H12 -2.4367 -4.0904 -0.2289 H 1 noname 0.1261 @BOND 1 1 17 2 2 2 8 1 3 2 26 1 4 3 16 2 5 4 9 1 6 4 11 1 7 4 14 1 8 5 6 1 9 5 15 2 10 6 17 1 11 6 27 1 12 7 17 1 13 7 28 1 14 7 29 1 15 8 9 1 16 8 10 1 17 8 18 1 18 9 19 1 19 9 20 1 20 10 11 1 21 10 12 2 22 11 13 2 23 12 15 1 24 12 21 1 25 13 16 1 26 13 22 1 27 14 23 1 28 14 24 1 29 14 25 1 30 15 16 1 @SUBSTRUCTURE 1 noname 1