@MOLECULE DB03752 30 31 1 SMALL USER_CHARGES @ATOM 1 I1 -0.7086 -1.9282 -0.3054 I 1 noname -0.0323 2 C1 0.2011 -0.1035 -0.0925 C.2 1 noname 0.0620 3 S1 1.9209 0.3162 -0.0925 S.3 1 noname -0.1620 4 C2 -0.3607 1.1641 0.0942 C.2 1 noname 0.0100 5 C3 1.9226 2.0684 0.1402 C.2 1 noname 0.0579 6 C4 0.5313 2.2594 0.2108 C.2 1 noname 0.0180 7 C5 2.9726 2.9751 0.2267 C.2 1 noname 0.0819 8 O1 2.8484 4.0114 0.9147 O.2 1 noname -0.2909 9 C6 4.1605 2.7297 -0.4520 C.2 1 noname -0.0150 10 C7 5.2105 3.6365 -0.3656 C.2 1 noname -0.0145 11 C8 4.2986 1.5774 -1.2171 C.2 1 noname -0.0145 12 C9 6.3984 3.3910 -1.0442 C.2 1 noname -0.0387 13 C10 5.4865 1.3319 -1.8957 C.2 1 noname -0.0387 14 C11 6.5365 2.2387 -1.8093 C.2 1 noname -0.0284 15 C12 7.7843 1.9809 -2.5221 C.3 1 noname 0.0671 16 C13 7.7114 2.5656 -3.8579 C.2 1 noname 0.1386 17 C14 8.0031 0.4710 -2.6375 C.3 1 noname -0.0490 18 O2 8.5355 3.4396 -4.2034 O.2 1 noname -0.2533 19 O3 6.7540 2.1622 -4.7200 O.3 1 noname -0.2168 20 H1 -1.4418 1.2923 0.1463 H 1 noname 0.0642 21 H2 0.1403 3.2663 0.3572 H 1 noname 0.0639 22 H3 5.1022 4.5400 0.2344 H 1 noname 0.0630 23 H4 3.4752 0.8663 -1.2848 H 1 noname 0.0630 24 H5 7.2218 4.1021 -0.9764 H 1 noname 0.0626 25 H6 5.5948 0.4284 -2.4956 H 1 noname 0.0626 26 H7 8.5931 2.4708 -1.9800 H 1 noname 0.0456 27 H8 8.0662 0.0358 -1.6402 H 1 noname 0.0242 28 H9 7.1687 0.0232 -3.1773 H 1 noname 0.0242 29 H10 8.9303 0.2785 -3.1773 H 1 noname 0.0242 30 H11 5.9944 1.8422 -4.2278 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 4 6 1 6 5 7 1 7 5 6 2 8 7 8 2 9 7 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 13 14 1 16 14 15 1 17 15 16 1 18 15 17 1 19 16 18 2 20 16 19 1 21 4 20 1 22 6 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 15 26 1 28 17 27 1 29 17 28 1 30 17 29 1 31 19 30 1 @SUBSTRUCTURE 1 noname 1