@MOLECULE (2s,3s)-2,3-bis(1,3-benzodioxol-5-ylmethyl)succinic acid 46 49 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7727 0.6391 -0.0263 C.3 1 UNL1111111111 -0.1733 2 C -1.2310 1.8836 -0.7557 C.2 1 UNL1111111111 0.6309 3 O -1.2250 2.1016 -1.9371 O.2 1 UNL1111111111 -0.4996 4 O -1.7004 2.7951 0.1294 O.3 1 UNL1111111111 -0.5506 5 C -1.3401 -0.5678 -0.7963 C.3 1 UNL1111111111 -0.2737 6 C -2.8341 -0.6010 -0.6729 C.ar 1 UNL1111111111 -0.0111 7 C -3.6256 -0.0901 -1.6968 C.ar 1 UNL1111111111 -0.1668 8 C -5.0308 -0.0855 -1.6200 C.ar 1 UNL1111111111 -0.1800 9 C -5.5739 -0.6143 -0.4754 C.ar 1 UNL1111111111 0.1233 10 O -6.9022 -0.7283 -0.1487 O.3 1 UNL1111111111 -0.3383 11 C -6.9209 -1.3438 1.1587 C.3 1 UNL1111111111 0.1575 12 O -5.5632 -1.5930 1.5894 O.3 1 UNL1111111111 -0.3424 13 C -4.7704 -1.1344 0.5676 C.ar 1 UNL1111111111 0.1350 14 C -3.4002 -1.1436 0.5011 C.ar 1 UNL1111111111 -0.2117 15 C 0.7660 0.6298 0.0222 C.3 1 UNL1111111111 -0.1729 16 C 1.2326 1.7980 0.8642 C.2 1 UNL1111111111 0.6312 17 O 1.2107 1.9122 2.0599 O.2 1 UNL1111111111 -0.4992 18 O 1.7321 2.7747 0.0695 O.3 1 UNL1111111111 -0.5509 19 C 1.3199 -0.6492 0.6775 C.3 1 UNL1111111111 -0.2730 20 C 2.8168 -0.6675 0.5903 C.ar 1 UNL1111111111 -0.0117 21 C 3.5779 -0.2536 1.6791 C.ar 1 UNL1111111111 -0.1668 22 C 4.9846 -0.2392 1.6421 C.ar 1 UNL1111111111 -0.1802 23 C 5.5613 -0.6548 0.4678 C.ar 1 UNL1111111111 0.1234 24 O 6.8986 -0.7352 0.1683 O.3 1 UNL1111111111 -0.3383 25 C 6.9553 -1.2210 -1.1916 C.3 1 UNL1111111111 0.1575 26 O 5.6111 -1.4386 -1.6780 O.3 1 UNL1111111111 -0.3424 27 C 4.7888 -1.0764 -0.6411 C.ar 1 UNL1111111111 0.1348 28 C 3.4174 -1.0968 -0.6129 C.ar 1 UNL1111111111 -0.2113 29 H -1.1797 0.6404 1.0222 H 1 UNL1111111111 0.1958 30 H -2.0295 3.6285 -0.2906 H 1 UNL1111111111 0.3566 31 H -1.0268 -0.5183 -1.8630 H 1 UNL1111111111 0.1727 32 H -0.9076 -1.5142 -0.4098 H 1 UNL1111111111 0.1610 33 H -3.1519 0.3334 -2.5859 H 1 UNL1111111111 0.1754 34 H -5.6417 0.3175 -2.4216 H 1 UNL1111111111 0.1772 35 H -7.3688 -0.6268 1.8609 H 1 UNL1111111111 0.1438 36 H -7.4262 -2.3150 1.0651 H 1 UNL1111111111 0.1424 37 H -2.7860 -1.5395 1.3024 H 1 UNL1111111111 0.1758 38 H 1.1756 0.7239 -1.0206 H 1 UNL1111111111 0.1952 39 H 2.0681 3.5621 0.5661 H 1 UNL1111111111 0.3566 40 H 0.9805 -0.7103 1.7355 H 1 UNL1111111111 0.1723 41 H 0.9008 -1.5519 0.1852 H 1 UNL1111111111 0.1608 42 H 3.0782 0.0836 2.5908 H 1 UNL1111111111 0.1758 43 H 5.5712 0.0862 2.4955 H 1 UNL1111111111 0.1773 44 H 7.4117 -0.4353 -1.8101 H 1 UNL1111111111 0.1436 45 H 7.4682 -2.1925 -1.1798 H 1 UNL1111111111 0.1427 46 H 2.8267 -1.4207 -1.4626 H 1 UNL1111111111 0.1757 @BOND 1 1 2 1 2 1 5 1 3 1 15 1 4 1 29 1 5 2 3 2 6 2 4 1 7 4 30 1 8 5 6 1 9 5 31 1 10 5 32 1 11 6 7 ar 12 6 14 ar 13 7 8 ar 14 7 33 1 15 8 9 ar 16 8 34 1 17 9 10 1 18 9 13 ar 19 10 11 1 20 11 12 1 21 11 35 1 22 11 36 1 23 12 13 1 24 13 14 ar 25 14 37 1 26 15 16 1 27 15 19 1 28 15 38 1 29 16 17 2 30 16 18 1 31 18 39 1 32 19 20 1 33 19 40 1 34 19 41 1 35 20 21 ar 36 20 28 ar 37 21 22 ar 38 21 42 1 39 22 23 ar 40 22 43 1 41 23 24 1 42 23 27 ar 43 24 25 1 44 25 26 1 45 25 44 1 46 25 45 1 47 26 27 1 48 27 28 ar 49 28 46 1