@MOLECULE [(2r)-4-acetoxy-7-oxo-2,7-dihydro-2-oxepinyl]methyl benzoate 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 O -2.1662 1.7324 0.6267 O.3 1 UNL111111111 -0.4015 2 O 0.7306 1.8268 -0.0733 O.3 1 UNL111111111 -0.3915 3 O -1.8104 -2.2940 -0.7908 O.3 1 UNL111111111 -0.4240 4 O -3.7583 1.5360 2.0847 O.2 1 UNL111111111 -0.4308 5 O 1.7927 1.6951 -2.0542 O.2 1 UNL111111111 -0.5060 6 O 0.1059 -2.1572 0.4052 O.2 1 UNL111111111 -0.4679 7 C -1.5828 1.4508 -0.6497 C.3 1 UNL111111111 0.1072 8 C -0.3962 2.4348 -0.6840 C.3 1 UNL111111111 -0.0503 9 C -1.1840 0.0184 -0.7388 C.2 1 UNL111111111 -0.2573 10 C -2.0998 -0.9557 -0.6519 C.2 1 UNL111111111 0.2077 11 C -3.5421 -0.7648 -0.5408 C.2 1 UNL111111111 -0.1050 12 C -3.3545 1.1912 1.0022 C.2 1 UNL111111111 0.5878 13 C -4.0902 0.2532 0.1297 C.2 1 UNL111111111 -0.2671 14 C 1.7561 1.4305 -0.8787 C.2 1 UNL111111111 0.5960 15 C 2.7423 0.6709 -0.0949 C.ar 1 UNL111111111 -0.1542 16 C 4.0751 0.6820 -0.5132 C.ar 1 UNL111111111 -0.0803 17 C 2.3493 -0.0651 1.0238 C.ar 1 UNL111111111 -0.0549 18 C 5.0233 -0.0420 0.2032 C.ar 1 UNL111111111 -0.1830 19 C 3.3050 -0.7884 1.7354 C.ar 1 UNL111111111 -0.1719 20 C 4.6371 -0.7753 1.3263 C.ar 1 UNL111111111 -0.1003 21 C -0.6725 -2.8186 -0.2183 C.2 1 UNL111111111 0.6410 22 C -0.6399 -4.2749 -0.5144 C.3 1 UNL111111111 -0.5088 23 H -2.3331 1.7201 -1.4338 H 1 UNL111111111 0.1391 24 H -0.5942 3.3123 -0.0300 H 1 UNL111111111 0.1737 25 H -0.1787 2.7712 -1.7145 H 1 UNL111111111 0.1613 26 H -0.1239 -0.2016 -0.8634 H 1 UNL111111111 0.1968 27 H -4.1536 -1.5115 -1.0612 H 1 UNL111111111 0.1769 28 H -5.1748 0.4062 0.1581 H 1 UNL111111111 0.1879 29 H 4.3628 1.2527 -1.3982 H 1 UNL111111111 0.1656 30 H 1.2998 -0.0825 1.3365 H 1 UNL111111111 0.1829 31 H 6.0640 -0.0378 -0.1130 H 1 UNL111111111 0.1541 32 H 3.0044 -1.3660 2.6081 H 1 UNL111111111 0.1594 33 H 5.3815 -1.3410 1.8848 H 1 UNL111111111 0.1466 34 H -1.0135 -4.5076 -1.5248 H 1 UNL111111111 0.1892 35 H -1.2693 -4.8355 0.1971 H 1 UNL111111111 0.1901 36 H 0.3876 -4.6669 -0.4309 H 1 UNL111111111 0.1915 @BOND 1 5 14 2 2 25 8 1 3 34 22 1 4 23 7 1 5 29 16 1 6 27 11 1 7 14 15 1 8 14 2 1 9 26 9 1 10 3 10 1 11 3 21 1 12 9 10 2 13 9 7 1 14 8 7 1 15 8 2 1 16 8 24 1 17 10 11 1 18 7 1 1 19 11 13 2 20 22 36 1 21 22 21 1 22 22 35 1 23 16 15 ar 24 16 18 ar 25 21 6 2 26 31 18 1 27 15 17 ar 28 13 28 1 29 13 12 1 30 18 20 ar 31 1 12 1 32 12 4 2 33 17 30 1 34 17 19 ar 35 20 19 ar 36 20 33 1 37 19 32 1