@MOLECULE saponarin 72 76 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.4497 1.5420 1.2598 O.3 1 UNL1 -0.3930 2 O -1.5783 -1.5826 -0.7342 O.3 1 UNL1 -0.4675 3 O -1.1190 -0.5050 1.1587 O.3 1 UNL1 -0.3394 4 O -1.9174 2.1239 -2.3218 O.3 1 UNL1 -0.5750 5 O -4.6472 1.2402 -2.1393 O.3 1 UNL1 -0.5754 6 O -5.8625 2.1744 0.3220 O.3 1 UNL1 -0.5555 7 O -4.7050 -3.1912 1.1384 O.3 1 UNL1 -0.5489 8 O -2.1008 -2.9101 2.5638 O.3 1 UNL1 -0.5427 9 O -3.7961 -4.3700 -1.3949 O.3 1 UNL1 -0.5553 10 O -3.4353 1.7565 3.7661 O.3 1 UNL1 -0.5419 11 O 0.4038 3.4907 -0.7411 O.3 1 UNL1 -0.4928 12 O 3.5022 -0.0288 0.3020 O.2 1 UNL1 -0.2635 13 O -0.8575 -1.8652 -3.3464 O.3 1 UNL1 -0.5241 14 O 2.9845 3.7650 -1.1125 O.2 1 UNL1 -0.5332 15 O 9.1793 -2.3133 0.6093 O.3 1 UNL1 -0.4582 16 C -1.7586 2.0465 0.1280 C.3 1 UNL1 0.1082 17 C -2.4660 1.5521 -1.1551 C.3 1 UNL1 0.0455 18 C -3.9503 1.9582 -1.1371 C.3 1 UNL1 0.0567 19 C -4.6146 1.5281 0.1824 C.3 1 UNL1 0.0767 20 C -3.7805 2.0202 1.3815 C.3 1 UNL1 0.0228 21 C -0.3698 1.4978 0.1995 C.ar 1 UNL1 -0.3017 22 C -3.3872 -3.3400 0.6453 C.3 1 UNL1 0.1049 23 C -2.5879 -2.2686 1.4034 C.3 1 UNL1 0.0650 24 C -3.4327 -3.1039 -0.8785 C.3 1 UNL1 0.0354 25 C -1.3267 -1.8072 0.6377 C.3 1 UNL1 0.2818 26 C -2.0525 -2.7156 -1.4374 C.3 1 UNL1 0.0312 27 C -0.0761 0.2003 0.6434 C.ar 1 UNL1 0.4062 28 C -4.2683 1.3797 2.6919 C.3 1 UNL1 -0.0091 29 C 0.7020 2.2865 -0.2446 C.ar 1 UNL1 0.4366 30 C -2.1437 -2.2069 -2.8882 C.3 1 UNL1 -0.0241 31 C 1.2243 -0.3197 0.6639 C.ar 1 UNL1 -0.4320 32 C 2.0314 1.8170 -0.2224 C.ar 1 UNL1 -0.4605 33 C 2.2527 0.5150 0.2385 C.ar 1 UNL1 0.3680 34 C 3.1511 2.6341 -0.6733 C.ar 1 UNL1 0.5593 35 C 4.4530 1.9964 -0.5625 C.ar 1 UNL1 -0.4407 36 C 4.5726 0.7385 -0.0935 C.ar 1 UNL1 0.3253 37 C 5.7935 -0.0399 0.0869 C.ar 1 UNL1 -0.1735 38 C 6.9839 0.6065 0.4458 C.ar 1 UNL1 -0.0186 39 C 5.7666 -1.4325 -0.0861 C.ar 1 UNL1 -0.0243 40 C 8.1488 -0.1290 0.6311 C.ar 1 UNL1 -0.3263 41 C 6.9200 -2.1823 0.0883 C.ar 1 UNL1 -0.2648 42 C 8.0990 -1.5149 0.4523 C.ar 1 UNL1 0.3294 43 H -1.7583 3.1649 0.1770 H 1 UNL1 0.1510 44 H -2.3532 0.4507 -1.2900 H 1 UNL1 0.1727 45 H -4.0855 3.0432 -1.3373 H 1 UNL1 0.1464 46 H -4.7808 0.4279 0.2023 H 1 UNL1 0.1466 47 H -3.7796 3.1295 1.4514 H 1 UNL1 0.1517 48 H -3.0148 -4.3639 0.8861 H 1 UNL1 0.1605 49 H -3.2428 -1.4022 1.6648 H 1 UNL1 0.1726 50 H -4.2125 -2.3508 -1.1317 H 1 UNL1 0.1538 51 H -0.4409 -2.4580 0.7664 H 1 UNL1 0.1399 52 H -1.3197 -3.5468 -1.3486 H 1 UNL1 0.1522 53 H -5.2700 1.7603 2.9714 H 1 UNL1 0.1599 54 H -4.2878 0.2774 2.6332 H 1 UNL1 0.1218 55 H -2.8149 -1.3332 -2.9763 H 1 UNL1 0.1358 56 H -2.4655 -3.0080 -3.5786 H 1 UNL1 0.1433 57 H -1.1769 2.7335 -2.1163 H 1 UNL1 0.3421 58 H -4.1922 1.3626 -3.0021 H 1 UNL1 0.3388 59 H -6.4058 2.0142 -0.4820 H 1 UNL1 0.3357 60 H 1.4302 -1.3226 1.0218 H 1 UNL1 0.1972 61 H -5.2627 -3.9402 0.8382 H 1 UNL1 0.3299 62 H -2.1458 -2.3035 3.3337 H 1 UNL1 0.3334 63 H -4.0939 -4.3005 -2.3234 H 1 UNL1 0.3229 64 H -2.4951 1.6530 3.4990 H 1 UNL1 0.3279 65 H 1.2647 3.9910 -1.0218 H 1 UNL1 0.4023 66 H -0.5345 -1.0772 -2.8511 H 1 UNL1 0.3295 67 H 5.3109 2.5796 -0.8924 H 1 UNL1 0.2036 68 H 6.9917 1.6912 0.5908 H 1 UNL1 0.1639 69 H 4.8353 -1.9299 -0.3678 H 1 UNL1 0.1686 70 H 9.0735 0.3688 0.9048 H 1 UNL1 0.1685 71 H 6.9301 -3.2623 -0.0436 H 1 UNL1 0.1841 72 H 9.9924 -1.8084 0.8657 H 1 UNL1 0.3325 @BOND 1 56 30 1 2 13 30 1 3 13 66 1 4 58 5 1 5 55 30 1 6 30 26 1 7 63 9 1 8 4 57 1 9 4 17 1 10 5 18 1 11 26 52 1 12 26 24 1 13 26 2 1 14 9 24 1 15 45 18 1 16 44 17 1 17 17 18 1 18 17 16 1 19 18 19 1 20 50 24 1 21 14 34 2 22 65 11 1 23 67 35 1 24 24 22 1 25 11 29 1 26 2 25 1 27 34 35 ar 28 34 32 ar 29 35 36 ar 30 59 6 1 31 69 39 1 32 29 32 ar 33 29 21 ar 34 32 33 ar 35 36 37 1 36 36 12 ar 37 39 37 ar 38 39 41 ar 39 71 41 1 40 37 38 ar 41 41 42 ar 42 16 43 1 43 16 21 1 44 16 1 1 45 19 46 1 46 19 6 1 47 19 20 1 48 21 27 ar 49 33 12 ar 50 33 31 ar 51 38 68 1 52 38 40 ar 53 42 15 1 54 42 40 ar 55 15 72 1 56 40 70 1 57 25 51 1 58 25 3 1 59 25 23 1 60 27 31 ar 61 27 3 1 62 22 48 1 63 22 7 1 64 22 23 1 65 31 60 1 66 61 7 1 67 1 20 1 68 20 47 1 69 20 28 1 70 23 49 1 71 23 8 1 72 8 62 1 73 54 28 1 74 28 53 1 75 28 10 1 76 64 10 1