@MOLECULE DB01600 30 31 1 SMALL USER_CHARGES @ATOM 1 S1 0.3969 0.0925 0.2556 S.3 1 noname -0.1800 2 C1 2.0882 0.4066 -0.1622 C.2 1 noname 0.0520 3 C2 -0.3187 1.7065 0.3393 C.2 1 noname 0.0403 4 C3 3.1378 -0.4822 -0.3637 C.2 1 noname 0.0809 5 C4 2.0682 1.8038 -0.2319 C.2 1 noname 0.0118 6 C5 0.8333 2.4497 0.0265 C.2 1 noname -0.0065 7 C6 -1.6818 2.1348 0.6396 C.3 1 noname 0.0764 8 O1 4.0604 -0.1907 -1.1550 O.2 1 noname -0.2910 9 C7 3.1613 -1.6951 0.3148 C.2 1 noname -0.0159 10 C8 -2.0503 1.6823 1.9779 C.2 1 noname 0.1390 11 C9 -2.6437 1.5312 -0.3857 C.3 1 noname -0.0481 12 C10 4.2109 -2.5839 0.1133 C.2 1 noname -0.0172 13 C11 2.1353 -2.0192 1.1948 C.2 1 noname -0.0172 14 O2 -2.3650 2.5157 2.8549 O.2 1 noname -0.2530 15 O3 -2.0513 0.3639 2.2683 O.3 1 noname -0.2166 16 C12 4.2344 -3.7968 0.7918 C.2 1 noname -0.0472 17 C13 2.1589 -3.2321 1.8733 C.2 1 noname -0.0472 18 C14 3.2084 -4.1209 1.6718 C.2 1 noname -0.0406 19 H1 2.9717 2.3626 -0.4760 H 1 noname 0.0639 20 H2 0.7685 3.5369 -0.0161 H 1 noname 0.0634 21 H3 -1.7058 3.2245 0.6304 H 1 noname 0.0464 22 H4 -3.4555 1.0218 0.1336 H 1 noname 0.0242 23 H5 -3.0535 2.3247 -1.0106 H 1 noname 0.0242 24 H6 -2.1074 0.8170 -1.0106 H 1 noname 0.0242 25 H7 5.0154 -2.3297 -0.5767 H 1 noname 0.0630 26 H8 1.3123 -1.3222 1.3528 H 1 noname 0.0630 27 H9 -2.0513 0.2461 3.2211 H 1 noname 0.2213 28 H10 5.0574 -4.4938 0.6338 H 1 noname 0.0622 29 H11 1.3543 -3.4863 2.5633 H 1 noname 0.0622 30 H12 3.2269 -5.0721 2.2039 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 3 7 1 7 4 8 2 8 4 9 1 9 5 6 1 10 7 10 1 11 7 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 12 16 1 17 13 17 2 18 16 18 2 19 17 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 11 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 15 27 1 29 16 28 1 30 17 29 1 31 18 30 1 @SUBSTRUCTURE 1 noname 1