@MOLECULE (8beta,9alpha,10beta,11alpha,13alpha,15r)-ros-5-ene-11,15,16-triol 57 59 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0468 -2.7846 0.1123 O.3 1 UNL1111111111 -0.5764 2 O 4.6701 -1.1283 -0.3763 O.3 1 UNL1111111111 -0.5658 3 O 5.9899 1.2115 0.5540 O.3 1 UNL1111111111 -0.5648 4 C -0.3353 -0.4507 0.4180 C.3 1 UNL1111111111 0.0395 5 C 0.2532 0.9315 0.0298 C.3 1 UNL1111111111 -0.1120 6 C -1.8051 -0.5021 -0.1086 C.3 1 UNL1111111111 -0.1317 7 C 0.5092 -1.5176 -0.3336 C.3 1 UNL1111111111 0.1420 8 C 2.5791 -0.0250 -0.3803 C.3 1 UNL1111111111 0.0694 9 C 1.7526 1.0568 0.3387 C.3 1 UNL1111111111 -0.3136 10 C 2.0109 -1.4128 -0.0387 C.3 1 UNL1111111111 -0.3488 11 C -2.5677 0.7866 0.0870 C.2 1 UNL1111111111 -0.0134 12 C -0.5179 2.0395 0.7636 C.3 1 UNL1111111111 -0.2774 13 C -2.5810 -1.6773 0.5132 C.3 1 UNL1111111111 -0.2717 14 C -4.0271 0.7624 -0.3315 C.3 1 UNL1111111111 0.0951 15 C -0.2685 -0.6915 1.9273 C.3 1 UNL1111111111 -0.4465 16 C -1.9790 1.9191 0.4910 C.2 1 UNL1111111111 -0.2299 17 C -3.9800 -1.7786 -0.0958 C.3 1 UNL1111111111 -0.2695 18 C -4.7525 -0.4934 0.2011 C.3 1 UNL1111111111 -0.2867 19 C 4.0328 0.0144 0.1686 C.3 1 UNL1111111111 0.1113 20 C 2.5888 0.1947 -1.8963 C.3 1 UNL1111111111 -0.4601 21 C -4.0679 0.7957 -1.8730 C.3 1 UNL1111111111 -0.4575 22 C -4.8104 1.9829 0.1948 C.3 1 UNL1111111111 -0.4677 23 C 4.8200 1.2678 -0.2517 C.3 1 UNL1111111111 -0.0625 24 H 0.1054 1.0736 -1.0694 H 1 UNL1111111111 0.1386 25 H -1.7527 -0.6770 -1.2167 H 1 UNL1111111111 0.1420 26 H 0.3109 -1.4745 -1.4282 H 1 UNL1111111111 0.1108 27 H 2.0999 2.0635 0.0422 H 1 UNL1111111111 0.1356 28 H 1.9154 0.9902 1.4317 H 1 UNL1111111111 0.1463 29 H 2.1898 -1.6471 1.0292 H 1 UNL1111111111 0.1594 30 H 2.5666 -2.1889 -0.6029 H 1 UNL1111111111 0.1606 31 H -0.1486 3.0335 0.4418 H 1 UNL1111111111 0.1373 32 H -0.3307 1.9896 1.8561 H 1 UNL1111111111 0.1511 33 H -2.6598 -1.5491 1.6081 H 1 UNL1111111111 0.1419 34 H -2.0285 -2.6250 0.3558 H 1 UNL1111111111 0.1665 35 H -0.4322 -1.7528 2.1628 H 1 UNL1111111111 0.1638 36 H 0.7063 -0.4196 2.3429 H 1 UNL1111111111 0.1411 37 H -1.0336 -0.1108 2.4549 H 1 UNL1111111111 0.1472 38 H -2.5292 2.8453 0.6323 H 1 UNL1111111111 0.1457 39 H -3.9179 -1.9574 -1.1843 H 1 UNL1111111111 0.1350 40 H -4.5151 -2.6509 0.3227 H 1 UNL1111111111 0.1320 41 H -5.7669 -0.5493 -0.2329 H 1 UNL1111111111 0.1329 42 H -4.8915 -0.3943 1.2953 H 1 UNL1111111111 0.1403 43 H 4.0481 -0.0909 1.2784 H 1 UNL1111111111 0.1345 44 H 3.3077 -0.4828 -2.3786 H 1 UNL1111111111 0.1631 45 H 1.6075 -0.0016 -2.3417 H 1 UNL1111111111 0.1489 46 H 2.8626 1.2195 -2.1621 H 1 UNL1111111111 0.1381 47 H -3.5306 1.6676 -2.2604 H 1 UNL1111111111 0.1450 48 H -5.0974 0.8460 -2.2395 H 1 UNL1111111111 0.1426 49 H -3.6066 -0.0975 -2.3066 H 1 UNL1111111111 0.1475 50 H -5.8768 1.8958 -0.0382 H 1 UNL1111111111 0.1440 51 H -4.4587 2.9154 -0.2581 H 1 UNL1111111111 0.1452 52 H -4.7147 2.0769 1.2817 H 1 UNL1111111111 0.1476 53 H 0.6603 -3.4918 -0.1569 H 1 UNL1111111111 0.3139 54 H 5.1111 1.2303 -1.3154 H 1 UNL1111111111 0.1300 55 H 4.2754 2.2009 -0.0352 H 1 UNL1111111111 0.1237 56 H 5.6227 -1.1107 -0.1425 H 1 UNL1111111111 0.3296 57 H 6.5955 1.9424 0.3318 H 1 UNL1111111111 0.3170 @BOND 1 1 7 1 2 1 53 1 3 2 19 1 4 2 56 1 5 3 23 1 6 3 57 1 7 4 5 1 8 4 6 1 9 4 7 1 10 4 15 1 11 5 9 1 12 5 12 1 13 5 24 1 14 6 11 1 15 6 13 1 16 6 25 1 17 7 10 1 18 7 26 1 19 8 9 1 20 8 10 1 21 8 19 1 22 8 20 1 23 9 27 1 24 9 28 1 25 10 29 1 26 10 30 1 27 11 14 1 28 11 16 2 29 12 16 1 30 12 31 1 31 12 32 1 32 13 17 1 33 13 33 1 34 13 34 1 35 14 18 1 36 14 21 1 37 14 22 1 38 15 35 1 39 15 36 1 40 15 37 1 41 16 38 1 42 17 18 1 43 17 39 1 44 17 40 1 45 18 41 1 46 18 42 1 47 19 23 1 48 19 43 1 49 20 44 1 50 20 45 1 51 20 46 1 52 21 47 1 53 21 48 1 54 21 49 1 55 22 50 1 56 22 51 1 57 22 52 1 58 23 54 1 59 23 55 1