@MOLECULE schisantherin a 71 75 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.8172 2.0271 0.5709 C.3 1 UNL1 0.0558 2 C 0.9065 3.0163 -0.6458 C.3 1 UNL1 0.3009 3 C -0.0668 2.6824 -1.8044 C.3 1 UNL1 -0.0694 4 C 2.9790 0.8670 0.8793 C.ar 1 UNL1 -0.2861 5 C -1.9205 0.0453 -2.3325 C.ar 1 UNL1 -0.3087 6 C -2.9966 0.1249 2.7095 C.ar 1 UNL1 -0.0844 7 C -3.2689 1.4455 0.6916 C.ar 1 UNL1 -0.0781 8 C -4.3176 -0.3025 2.6038 C.ar 1 UNL1 -0.1715 9 C -4.5912 1.0178 0.5948 C.ar 1 UNL1 -0.1687 10 C -5.1122 0.1437 1.5478 C.ar 1 UNL1 -0.1142 11 C 0.6982 4.4373 -0.1039 C.3 1 UNL1 -0.5174 12 C 0.0308 3.7481 -2.9037 C.3 1 UNL1 -0.4566 13 C -1.2505 -3.0788 1.5963 C.3 1 UNL1 -0.2135 14 C 2.1547 -2.9582 -2.1682 C.3 1 UNL1 -0.2066 15 C 5.5187 -2.4941 0.1284 C.3 1 UNL1 -0.2026 16 C 5.4631 0.6688 2.2043 C.3 1 UNL1 -0.1976 17 H 2.8995 2.9598 -0.5575 H 1 UNL1 0.3168 18 C -0.9776 -1.4897 -0.1091 C.ar 1 UNL1 0.2364 19 C 2.0935 -1.4374 -0.3943 C.ar 1 UNL1 0.1579 20 C 3.4183 -1.3807 0.0684 C.ar 1 UNL1 0.0691 21 C 3.8447 -0.2101 0.7188 C.ar 1 UNL1 0.1509 22 C -2.4792 0.9962 1.7498 C.ar 1 UNL1 -0.1321 23 O -0.4329 1.5371 2.8921 O.2 1 UNL1 -0.4950 24 C 0.2362 1.2991 -2.4219 C.3 1 UNL1 -0.2884 25 C -4.3161 -2.3417 -1.1353 C.3 1 UNL1 0.1607 26 O 2.1899 2.9381 -1.2259 O.3 1 UNL1 -0.5614 27 C -1.0717 1.4173 1.8785 C.2 1 UNL1 0.6052 28 O -0.5626 1.6822 0.6445 O.3 1 UNL1 -0.3990 29 O -0.4329 -2.0947 0.9673 O.3 1 UNL1 -0.2487 30 O 1.5644 -2.5808 -0.9262 O.3 1 UNL1 -0.2872 31 O 4.1283 -2.5159 -0.1648 O.3 1 UNL1 -0.2799 32 O 5.1519 -0.1942 1.1175 O.3 1 UNL1 -0.3260 33 C 1.2109 -0.3565 -0.2285 C.ar 1 UNL1 -0.0259 34 C -0.1541 -0.5120 -0.7321 C.ar 1 UNL1 -0.1086 35 C 1.6684 0.8029 0.3946 C.ar 1 UNL1 -0.0071 36 C -2.2343 -1.6931 -0.6415 C.ar 1 UNL1 -0.0646 37 C -0.6269 0.2429 -1.8036 C.ar 1 UNL1 0.1007 38 C -2.6832 -0.9289 -1.7352 C.ar 1 UNL1 0.2164 39 O -3.2101 -2.5891 -0.2449 O.3 1 UNL1 -0.3405 40 O -3.9600 -1.3017 -2.0734 O.3 1 UNL1 -0.3551 41 H 1.1023 2.5554 1.5163 H 1 UNL1 0.1549 42 H 3.3181 1.7595 1.3971 H 1 UNL1 0.1605 43 H -1.1055 2.6827 -1.3909 H 1 UNL1 0.1508 44 H -2.2848 0.6322 -3.1651 H 1 UNL1 0.1763 45 H 0.0786 1.3231 -3.5184 H 1 UNL1 0.1486 46 H 1.3179 1.0656 -2.3070 H 1 UNL1 0.1811 47 H -4.4979 -3.2595 -1.7097 H 1 UNL1 0.1354 48 H -5.1564 -1.9704 -0.5330 H 1 UNL1 0.1311 49 H 1.3359 4.6492 0.7596 H 1 UNL1 0.1471 50 H 0.9487 5.1854 -0.8661 H 1 UNL1 0.1624 51 H -0.3418 4.5976 0.1990 H 1 UNL1 0.1608 52 H 1.0688 3.8615 -3.2444 H 1 UNL1 0.1596 53 H -0.5791 3.4819 -3.7732 H 1 UNL1 0.1404 54 H -0.3145 4.7268 -2.5589 H 1 UNL1 0.1369 55 H -2.3644 -0.2131 3.5336 H 1 UNL1 0.1699 56 H -2.8520 2.1165 -0.0615 H 1 UNL1 0.1671 57 H -0.6058 -3.4237 2.4146 H 1 UNL1 0.1534 58 H -2.1722 -2.6305 1.9804 H 1 UNL1 0.1382 59 H -1.4731 -3.8979 0.9050 H 1 UNL1 0.1448 60 H 1.5438 -3.8214 -2.4594 H 1 UNL1 0.1454 61 H 2.0616 -2.1519 -2.9008 H 1 UNL1 0.1304 62 H 3.2000 -3.2537 -2.0374 H 1 UNL1 0.1393 63 H 5.8450 -3.4718 -0.2486 H 1 UNL1 0.1416 64 H 6.0285 -1.6844 -0.4027 H 1 UNL1 0.1393 65 H 5.6825 -2.4235 1.2089 H 1 UNL1 0.1417 66 H 5.4985 1.7077 1.8637 H 1 UNL1 0.1287 67 H 4.7605 0.5414 3.0341 H 1 UNL1 0.1418 68 H 6.4646 0.3277 2.4956 H 1 UNL1 0.1432 69 H -4.7288 -0.9854 3.3440 H 1 UNL1 0.1533 70 H -5.2116 1.3586 -0.2319 H 1 UNL1 0.1558 71 H -6.1446 -0.1920 1.4681 H 1 UNL1 0.1447 @BOND 1 53 12 1 2 45 24 1 3 52 12 1 4 44 5 1 5 12 54 1 6 12 3 1 7 61 14 1 8 60 14 1 9 24 46 1 10 24 3 1 11 24 37 1 12 5 37 ar 13 5 38 ar 14 14 62 1 15 14 30 1 16 40 38 1 17 40 25 1 18 3 43 1 19 3 2 1 20 37 34 ar 21 38 36 ar 22 47 25 1 23 26 2 1 24 26 17 1 25 25 48 1 26 25 39 1 27 30 19 1 28 50 11 1 29 34 33 1 30 34 18 ar 31 2 11 1 32 2 1 1 33 36 39 1 34 36 18 ar 35 64 15 1 36 19 33 ar 37 19 20 ar 38 63 15 1 39 70 9 1 40 33 35 ar 41 31 20 1 42 31 15 1 43 18 29 1 44 11 51 1 45 11 49 1 46 56 7 1 47 20 21 ar 48 15 65 1 49 35 1 1 50 35 4 ar 51 1 28 1 52 1 41 1 53 9 7 ar 54 9 10 ar 55 28 27 1 56 7 22 ar 57 21 4 ar 58 21 32 1 59 4 42 1 60 59 13 1 61 29 13 1 62 32 16 1 63 71 10 1 64 10 8 ar 65 13 58 1 66 13 57 1 67 22 27 1 68 22 6 ar 69 66 16 1 70 27 23 2 71 16 68 1 72 16 67 1 73 8 6 ar 74 8 69 1 75 6 55 1