@MOLECULE (3s,6s,6's,7r)-6,7-dihydroxy-6',7-dimethyl-1,3',4',5,5',6,6',7-octahydrospiro[isochromene-3,2'-pyran]-8(4h)-one 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2216 0.3439 0.7439 O.3 1 UNL1111111111 -0.4646 2 O 1.3976 -0.3373 -1.3136 O.3 1 UNL1111111111 -0.4467 3 O -3.5601 1.1632 1.2421 O.3 1 UNL1111111111 -0.5486 4 O -3.0915 -1.9924 -0.3478 O.3 1 UNL1111111111 -0.5474 5 O -2.0749 2.0314 -1.1023 O.2 1 UNL1111111111 -0.4465 6 C 1.8481 -0.7520 -0.0456 C.3 1 UNL1111111111 0.4737 7 C 0.7087 -1.4144 0.7640 C.3 1 UNL1111111111 -0.3731 8 C -0.5917 -0.7202 0.5554 C.2 1 UNL1111111111 0.1359 9 C 3.0198 -1.7007 -0.3410 C.3 1 UNL1111111111 -0.3364 10 C -1.7217 -1.1267 1.4437 C.3 1 UNL1111111111 -0.3698 11 C -0.7554 0.2224 -0.3890 C.2 1 UNL1111111111 -0.2755 12 C -3.2798 0.3743 0.1037 C.3 1 UNL1111111111 0.1648 13 C -3.0569 -1.0446 0.6894 C.3 1 UNL1111111111 0.1463 14 C 4.2155 -0.9077 -0.8766 C.3 1 UNL1111111111 -0.2501 15 C 3.3059 1.1251 0.2454 C.3 1 UNL1111111111 0.1614 16 C 4.5494 0.2424 0.0780 C.3 1 UNL1111111111 -0.3318 17 C 0.3592 0.6242 -1.2968 C.3 1 UNL1111111111 0.0068 18 C -2.0088 0.9669 -0.5365 C.2 1 UNL1111111111 0.4283 19 C -4.4341 0.4074 -0.8827 C.3 1 UNL1111111111 -0.4916 20 C 3.4885 2.1998 1.3137 C.3 1 UNL1111111111 -0.4754 21 H 0.9854 -1.4039 1.8421 H 1 UNL1111111111 0.1834 22 H 0.6230 -2.4831 0.4765 H 1 UNL1111111111 0.1742 23 H 3.2987 -2.2360 0.5850 H 1 UNL1111111111 0.1520 24 H 2.7061 -2.4672 -1.0747 H 1 UNL1111111111 0.1583 25 H -1.7604 -0.4579 2.3356 H 1 UNL1111111111 0.1925 26 H -1.5860 -2.1522 1.8427 H 1 UNL1111111111 0.1700 27 H -3.9190 -1.3389 1.3311 H 1 UNL1111111111 0.1626 28 H 3.9790 -0.5114 -1.8851 H 1 UNL1111111111 0.1520 29 H 5.0901 -1.5708 -1.0049 H 1 UNL1111111111 0.1355 30 H 2.9937 1.5629 -0.7292 H 1 UNL1111111111 0.1264 31 H 4.8684 -0.1543 1.0594 H 1 UNL1111111111 0.1507 32 H 5.3950 0.8391 -0.3050 H 1 UNL1111111111 0.1439 33 H 0.7769 1.6092 -1.0025 H 1 UNL1111111111 0.1469 34 H 0.0531 0.6594 -2.3626 H 1 UNL1111111111 0.1550 35 H -5.3920 0.2515 -0.3689 H 1 UNL1111111111 0.1657 36 H -4.3449 -0.3863 -1.6382 H 1 UNL1111111111 0.1742 37 H -4.4909 1.3669 -1.4148 H 1 UNL1111111111 0.1677 38 H 4.2744 2.9078 1.0354 H 1 UNL1111111111 0.1509 39 H 2.5554 2.7601 1.4622 H 1 UNL1111111111 0.1632 40 H 3.7480 1.7581 2.2834 H 1 UNL1111111111 0.1575 41 H -3.7643 2.0875 0.9750 H 1 UNL1111111111 0.3350 42 H -2.3078 -1.9072 -0.9326 H 1 UNL1111111111 0.3227 @BOND 1 1 6 1 2 1 15 1 3 2 6 1 4 2 17 1 5 3 12 1 6 3 41 1 7 4 13 1 8 4 42 1 9 5 18 2 10 6 7 1 11 6 9 1 12 7 8 1 13 7 21 1 14 7 22 1 15 8 10 1 16 8 11 2 17 9 14 1 18 9 23 1 19 9 24 1 20 10 13 1 21 10 25 1 22 10 26 1 23 11 17 1 24 11 18 1 25 12 13 1 26 12 18 1 27 12 19 1 28 13 27 1 29 14 16 1 30 14 28 1 31 14 29 1 32 15 16 1 33 15 20 1 34 15 30 1 35 16 31 1 36 16 32 1 37 17 33 1 38 17 34 1 39 19 35 1 40 19 36 1 41 19 37 1 42 20 38 1 43 20 39 1 44 20 40 1