@MOLECULE [(5beta,8alpha,9beta,10alpha,12alpha,15beta)-15,18-dihydroxy-18-oxoatisan-17-yl](methyl)sulfoniumolate 60 63 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.2454 0.6850 0.6283 S.O 1 UNL1111111111 1.1346 2 O -1.7128 1.4828 0.8012 O.3 1 UNL1111111111 -0.5985 3 O 4.3204 1.9390 1.2341 O.3 1 UNL1111111111 -0.5652 4 O 4.9370 2.2548 -0.8716 O.2 1 UNL1111111111 -0.5254 5 O -4.3738 1.8905 0.7092 O.2 1 UNL1111111111 -0.8407 6 C -0.5769 -0.0065 -0.6862 C.3 1 UNL1111111111 0.0398 7 C 0.1088 -0.7165 0.5029 C.3 1 UNL1111111111 -0.1396 8 C 1.6198 -1.0543 0.3083 C.3 1 UNL1111111111 0.0888 9 C 2.3296 0.2550 -0.1309 C.3 1 UNL1111111111 -0.1315 10 C -2.0641 -1.9697 0.1479 C.3 1 UNL1111111111 -0.1021 11 C -0.7271 -1.9503 0.9136 C.3 1 UNL1111111111 -0.2959 12 C -1.9608 0.5176 -0.1958 C.3 1 UNL1111111111 0.1353 13 C 0.2480 1.1965 -1.1616 C.3 1 UNL1111111111 -0.2910 14 C -0.8927 -0.9696 -1.8486 C.3 1 UNL1111111111 -0.2903 15 C -2.7938 -0.6358 0.4267 C.3 1 UNL1111111111 -0.1575 16 C 1.7096 0.8253 -1.4139 C.3 1 UNL1111111111 -0.2788 17 C -1.7729 -2.1304 -1.3543 C.3 1 UNL1111111111 -0.2812 18 C 3.8731 0.1232 -0.2545 C.3 1 UNL1111111111 0.0156 19 C 2.1686 -1.5001 1.6981 C.3 1 UNL1111111111 -0.3031 20 C 1.8541 -2.1938 -0.6918 C.3 1 UNL1111111111 -0.4628 21 C 4.4402 -0.8102 0.8349 C.3 1 UNL1111111111 -0.2718 22 C 3.5179 -0.8654 2.0531 C.3 1 UNL1111111111 -0.2609 23 C -4.2244 -0.6604 -0.1084 C.3 1 UNL1111111111 -0.5237 24 C 4.3691 -0.3390 -1.6293 C.3 1 UNL1111111111 -0.4613 25 C 4.4380 1.5238 -0.0562 C.2 1 UNL1111111111 0.6173 26 C -6.3518 0.9806 -0.7907 C.3 1 UNL1111111111 -0.6763 27 H 0.0623 0.0239 1.3508 H 1 UNL1111111111 0.1641 28 H 2.1295 0.9962 0.6947 H 1 UNL1111111111 0.1648 29 H -2.6829 -2.8213 0.5024 H 1 UNL1111111111 0.1198 30 H -0.1787 -2.8892 0.7235 H 1 UNL1111111111 0.1391 31 H -0.9130 -1.9316 2.0017 H 1 UNL1111111111 0.1315 32 H -2.4965 1.0160 -1.0310 H 1 UNL1111111111 0.1140 33 H 0.1917 1.9997 -0.3927 H 1 UNL1111111111 0.1723 34 H -0.1991 1.6329 -2.0727 H 1 UNL1111111111 0.1373 35 H 0.0440 -1.3538 -2.2878 H 1 UNL1111111111 0.1466 36 H -1.3969 -0.4229 -2.6644 H 1 UNL1111111111 0.1305 37 H -2.7991 -0.4832 1.5371 H 1 UNL1111111111 0.1610 38 H 1.7834 0.1028 -2.2458 H 1 UNL1111111111 0.1377 39 H 2.2704 1.7231 -1.7415 H 1 UNL1111111111 0.1449 40 H -2.7151 -2.1732 -1.9252 H 1 UNL1111111111 0.1244 41 H -1.2681 -3.0963 -1.5336 H 1 UNL1111111111 0.1333 42 H 2.2552 -2.6007 1.7235 H 1 UNL1111111111 0.1331 43 H 1.4430 -1.2514 2.4953 H 1 UNL1111111111 0.1389 44 H 1.7015 -1.8644 -1.7255 H 1 UNL1111111111 0.1472 45 H 1.1704 -3.0324 -0.5208 H 1 UNL1111111111 0.1403 46 H 2.8738 -2.5878 -0.6145 H 1 UNL1111111111 0.1439 47 H 5.4516 -0.4802 1.1373 H 1 UNL1111111111 0.1393 48 H 4.5712 -1.8304 0.4254 H 1 UNL1111111111 0.1437 49 H 3.9985 -1.4365 2.8684 H 1 UNL1111111111 0.1287 50 H 3.3673 0.1575 2.4565 H 1 UNL1111111111 0.1581 51 H -4.7140 -1.6154 0.1503 H 1 UNL1111111111 0.1603 52 H -4.2127 -0.6141 -1.2104 H 1 UNL1111111111 0.1624 53 H 3.9081 -1.2833 -1.9328 H 1 UNL1111111111 0.1549 54 H 5.4568 -0.4817 -1.6319 H 1 UNL1111111111 0.1507 55 H 4.1537 0.4013 -2.4128 H 1 UNL1111111111 0.1668 56 H -2.5669 1.9475 1.0032 H 1 UNL1111111111 0.3649 57 H 4.6536 2.8566 1.3823 H 1 UNL1111111111 0.3493 58 H -5.8226 1.3651 -1.6688 H 1 UNL1111111111 0.1781 59 H -6.8872 0.0747 -1.0778 H 1 UNL1111111111 0.1653 60 H -7.0931 1.7418 -0.5210 H 1 UNL1111111111 0.1789 @BOND 1 1 5 2 2 1 23 1 3 1 26 1 4 2 12 1 5 2 56 1 6 3 25 1 7 3 57 1 8 4 25 2 9 6 7 1 10 6 12 1 11 6 13 1 12 6 14 1 13 7 8 1 14 7 11 1 15 7 27 1 16 8 9 1 17 8 19 1 18 8 20 1 19 9 16 1 20 9 18 1 21 9 28 1 22 10 11 1 23 10 15 1 24 10 17 1 25 10 29 1 26 11 30 1 27 11 31 1 28 12 15 1 29 12 32 1 30 13 16 1 31 13 33 1 32 13 34 1 33 14 17 1 34 14 35 1 35 14 36 1 36 15 23 1 37 15 37 1 38 16 38 1 39 16 39 1 40 17 40 1 41 17 41 1 42 18 21 1 43 18 24 1 44 18 25 1 45 19 22 1 46 19 42 1 47 19 43 1 48 20 44 1 49 20 45 1 50 20 46 1 51 21 22 1 52 21 47 1 53 21 48 1 54 22 49 1 55 22 50 1 56 23 51 1 57 23 52 1 58 24 53 1 59 24 54 1 60 24 55 1 61 26 58 1 62 26 59 1 63 26 60 1