@MOLECULE helonioside a 87 90 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5380 -1.3597 -0.7523 O.3 1 UNL1111111111 -0.4580 2 O 3.3986 0.2912 0.4107 O.3 1 UNL1111111111 -0.4561 3 O 3.1056 1.5656 -1.4629 O.3 1 UNL1111111111 -0.4337 4 O 1.7524 -1.5144 0.9557 O.3 1 UNL1111111111 -0.3986 5 O 4.0309 -4.1330 0.6887 O.3 1 UNL1111111111 -0.5602 6 O 4.7233 2.3596 1.6958 O.3 1 UNL1111111111 -0.5818 7 O 4.9475 -0.1790 2.5648 O.3 1 UNL1111111111 -0.5294 8 O 2.3039 3.9922 1.7157 O.3 1 UNL1111111111 -0.5738 9 O 0.1640 2.6449 0.3182 O.3 1 UNL1111111111 -0.5822 10 O 1.8009 -2.1346 -1.8954 O.3 1 UNL1111111111 -0.4102 11 O 1.6173 3.2461 -3.0259 O.3 1 UNL1111111111 -0.5371 12 O 1.6893 -0.7717 3.0882 O.2 1 UNL1111111111 -0.4892 13 O 1.3268 -1.2813 -3.9175 O.2 1 UNL1111111111 -0.5239 14 O -4.9145 -2.4472 0.0947 O.3 1 UNL1111111111 -0.2996 15 O -6.7182 -0.7479 1.5545 O.3 1 UNL1111111111 -0.4774 16 O -3.8409 2.3350 0.2862 O.3 1 UNL1111111111 -0.2704 17 O -6.0212 1.5398 -0.8054 O.3 1 UNL1111111111 -0.4380 18 C 4.0886 -0.9085 0.5094 C.3 1 UNL1111111111 0.4255 19 C 3.0908 -1.9461 1.0904 C.3 1 UNL1111111111 0.0267 20 C 3.1960 -3.1476 0.1205 C.3 1 UNL1111111111 0.0859 21 C 3.9746 -2.6212 -1.1002 C.3 1 UNL1111111111 0.0875 22 C 3.9401 1.3381 -0.3668 C.3 1 UNL1111111111 0.2848 23 C 3.8950 2.5590 0.5885 C.3 1 UNL1111111111 0.0386 24 C 5.3844 -0.7504 1.3421 C.3 1 UNL1111111111 -0.0909 25 C 2.4435 2.7504 1.0507 C.3 1 UNL1111111111 0.0428 26 C 1.4884 2.8437 -0.1511 C.3 1 UNL1111111111 0.0930 27 C 1.7209 1.7012 -1.1574 C.3 1 UNL1111111111 0.0402 28 C 3.1210 -2.4277 -2.3533 C.3 1 UNL1111111111 -0.0625 29 C 1.0985 2.0345 -2.5229 C.3 1 UNL1111111111 -0.0253 30 C 1.1373 -0.9450 2.0348 C.2 1 UNL1111111111 0.6032 31 C 0.9941 -1.4827 -2.7745 C.2 1 UNL1111111111 0.6094 32 C -0.2686 -0.7110 1.6769 C.2 1 UNL1111111111 -0.2684 33 C -0.2610 -1.0905 -2.1231 C.2 1 UNL1111111111 -0.2972 34 C -1.2176 -0.8229 2.6137 C.2 1 UNL1111111111 -0.0325 35 C -2.6464 -0.7513 2.3109 C.ar 1 UNL1111111111 -0.0451 36 C -1.1880 -0.4262 -2.8263 C.2 1 UNL1111111111 -0.0163 37 C -3.1766 -1.5743 1.3141 C.ar 1 UNL1111111111 -0.1986 38 C -3.4772 0.0954 3.0456 C.ar 1 UNL1111111111 -0.1429 39 C -2.4543 0.0499 -2.2679 C.ar 1 UNL1111111111 -0.0410 40 C -4.5514 -1.5718 1.0656 C.ar 1 UNL1111111111 0.1611 41 C -4.8455 0.1241 2.7871 C.ar 1 UNL1111111111 -0.2248 42 C -2.4580 0.9592 -1.1999 C.ar 1 UNL1111111111 -0.2294 43 C -3.6469 -0.3780 -2.8426 C.ar 1 UNL1111111111 -0.1374 44 C -5.3802 -0.7122 1.8103 C.ar 1 UNL1111111111 0.1697 45 C -3.6671 1.4475 -0.7250 C.ar 1 UNL1111111111 0.1610 46 C -4.8705 0.0982 -2.3627 C.ar 1 UNL1111111111 -0.2575 47 C -4.8794 1.0094 -1.3176 C.ar 1 UNL1111111111 0.1863 48 C -6.2915 -2.5139 -0.2523 C.3 1 UNL1111111111 -0.1896 49 C -2.6523 2.8400 0.8842 C.3 1 UNL1111111111 -0.2205 50 H 3.3285 -2.1924 2.1474 H 1 UNL1111111111 0.1768 51 H 2.2065 -3.5845 -0.1292 H 1 UNL1111111111 0.1654 52 H 4.8656 -3.2603 -1.3200 H 1 UNL1111111111 0.1668 53 H 4.9240 1.1093 -0.8162 H 1 UNL1111111111 0.1530 54 H 4.3076 3.4734 0.1066 H 1 UNL1111111111 0.1673 55 H 6.1044 -0.0708 0.8529 H 1 UNL1111111111 0.1448 56 H 5.8568 -1.7317 1.5226 H 1 UNL1111111111 0.1449 57 H 2.1340 1.9484 1.7622 H 1 UNL1111111111 0.1585 58 H 1.5363 3.8478 -0.6341 H 1 UNL1111111111 0.1654 59 H 1.3441 0.7320 -0.7549 H 1 UNL1111111111 0.1631 60 H 3.5086 -1.5878 -2.9685 H 1 UNL1111111111 0.1738 61 H 3.0639 -3.3399 -2.9716 H 1 UNL1111111111 0.1394 62 H 3.5787 -4.5987 1.4203 H 1 UNL1111111111 0.3257 63 H 0.0120 2.2300 -2.4296 H 1 UNL1111111111 0.1594 64 H 1.2853 1.2302 -3.2594 H 1 UNL1111111111 0.1368 65 H 4.6041 1.4530 2.0803 H 1 UNL1111111111 0.3607 66 H 5.6886 -0.1501 3.2104 H 1 UNL1111111111 0.3257 67 H 3.0314 4.0963 2.3680 H 1 UNL1111111111 0.3394 68 H 0.0130 3.2368 1.0895 H 1 UNL1111111111 0.3379 69 H 2.5956 3.1850 -3.0754 H 1 UNL1111111111 0.3215 70 H -0.4762 -0.4799 0.6308 H 1 UNL1111111111 0.1932 71 H -0.3728 -1.3659 -1.0746 H 1 UNL1111111111 0.1909 72 H -0.9698 -1.0057 3.6670 H 1 UNL1111111111 0.1672 73 H -1.0389 -0.1988 -3.8927 H 1 UNL1111111111 0.1730 74 H -2.5339 -2.2304 0.7269 H 1 UNL1111111111 0.1802 75 H -3.0594 0.7379 3.8184 H 1 UNL1111111111 0.1607 76 H -5.4927 0.7985 3.3422 H 1 UNL1111111111 0.1626 77 H -1.5117 1.2862 -0.7614 H 1 UNL1111111111 0.1956 78 H -3.6373 -1.0907 -3.6660 H 1 UNL1111111111 0.1566 79 H -5.7997 -0.2407 -2.8098 H 1 UNL1111111111 0.1581 80 H -7.1868 0.0051 1.9957 H 1 UNL1111111111 0.3314 81 H -6.8926 -2.8425 0.6023 H 1 UNL1111111111 0.1448 82 H -6.6443 -1.5508 -0.6338 H 1 UNL1111111111 0.1372 83 H -6.2906 -3.2730 -1.0448 H 1 UNL1111111111 0.1443 84 H -6.8204 1.1753 -1.2617 H 1 UNL1111111111 0.3163 85 H -2.0680 2.0311 1.3393 H 1 UNL1111111111 0.1476 86 H -2.0624 3.4020 0.1494 H 1 UNL1111111111 0.1515 87 H -3.0517 3.5111 1.6543 H 1 UNL1111111111 0.1462 @BOND 1 1 18 1 2 1 21 1 3 2 18 1 4 2 22 1 5 3 22 1 6 3 27 1 7 4 19 1 8 4 30 1 9 5 20 1 10 5 62 1 11 6 23 1 12 6 65 1 13 7 24 1 14 7 66 1 15 8 25 1 16 8 67 1 17 9 26 1 18 9 68 1 19 10 28 1 20 10 31 1 21 11 29 1 22 11 69 1 23 12 30 2 24 13 31 2 25 14 40 1 26 14 48 1 27 15 44 1 28 15 80 1 29 16 45 1 30 16 49 1 31 17 47 1 32 17 84 1 33 18 19 1 34 18 24 1 35 19 20 1 36 19 50 1 37 20 21 1 38 20 51 1 39 21 28 1 40 21 52 1 41 22 23 1 42 22 53 1 43 23 25 1 44 23 54 1 45 24 55 1 46 24 56 1 47 25 26 1 48 25 57 1 49 26 27 1 50 26 58 1 51 27 29 1 52 27 59 1 53 28 60 1 54 28 61 1 55 29 63 1 56 29 64 1 57 30 32 1 58 31 33 1 59 32 34 2 60 32 70 1 61 33 36 2 62 33 71 1 63 34 35 1 64 34 72 1 65 35 37 ar 66 35 38 ar 67 36 39 1 68 36 73 1 69 37 40 ar 70 37 74 1 71 38 41 ar 72 38 75 1 73 39 42 ar 74 39 43 ar 75 40 44 ar 76 41 44 ar 77 41 76 1 78 42 45 ar 79 42 77 1 80 43 46 ar 81 43 78 1 82 45 47 ar 83 46 47 ar 84 46 79 1 85 48 81 1 86 48 82 1 87 48 83 1 88 49 85 1 89 49 86 1 90 49 87 1