@MOLECULE viburgenin 85 89 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.1204 0.3301 -0.8102 C.3 1 UNL1 0.0807 2 C -1.5376 -0.7236 0.3040 C.3 1 UNL1 0.0489 3 C -0.1070 -1.0126 -0.3305 C.3 1 UNL1 0.0709 4 C 2.7387 -0.4815 0.3707 C.3 1 UNL1 -0.1422 5 C 0.5813 0.3667 -0.5197 C.3 1 UNL1 -0.1419 6 C -3.8144 0.2131 -0.6358 C.3 1 UNL1 -0.1793 7 C -4.4112 1.2256 0.3883 C.3 1 UNL1 0.3182 8 C 4.6606 1.0902 0.5587 C.3 1 UNL1 0.0857 9 C -4.3826 -1.2216 -0.5248 C.3 1 UNL1 0.1004 10 C 4.1634 1.8613 -0.6766 C.3 1 UNL1 0.1358 11 C -5.9645 1.1832 0.3459 C.3 1 UNL1 -0.1512 12 C 4.6733 -1.0204 1.8862 C.3 1 UNL1 -0.0071 13 C 5.0018 -1.1829 -0.6000 C.3 1 UNL1 -0.0042 14 C 2.4477 -0.2252 -2.1995 C.3 1 UNL1 -0.4651 15 C -1.4063 0.0072 1.6609 C.3 1 UNL1 -0.4541 16 C -0.2699 -1.7599 -1.6652 C.3 1 UNL1 -0.4711 17 C -3.8919 2.6451 0.1101 C.3 1 UNL1 -0.5188 18 C -4.0394 -1.9847 -1.8230 C.3 1 UNL1 -0.4742 19 C -6.6076 2.1551 1.3392 C.3 1 UNL1 -0.4508 20 H -4.3473 1.4254 2.3571 H 1 UNL1 0.3081 21 H 6.4333 0.8163 1.3725 H 1 UNL1 0.3605 22 H 5.3850 3.3467 -0.2226 H 1 UNL1 0.3341 23 H 6.5627 -1.2891 1.3857 H 1 UNL1 0.3527 24 H 6.6852 -0.1714 -0.4367 H 1 UNL1 0.3490 25 C 2.6365 1.7869 -0.7503 C.3 1 UNL1 -0.3428 26 C 0.7059 -1.9165 0.6244 C.3 1 UNL1 -0.2952 27 C -0.1894 1.1949 -1.5613 C.3 1 UNL1 -0.2730 28 C -2.2559 -2.0690 0.5578 C.3 1 UNL1 -0.2848 29 C 2.2077 -1.9202 0.3216 C.3 1 UNL1 -0.2751 30 C -3.7729 -1.9294 0.6928 C.3 1 UNL1 -0.2900 31 C -5.9243 -1.2041 -0.4183 C.3 1 UNL1 -0.3005 32 C -6.4246 -0.2467 0.6615 C.3 1 UNL1 -0.2738 33 O -3.9718 0.8392 1.6724 O.3 1 UNL1 -0.5622 34 O 6.0656 1.2833 0.5734 O.3 1 UNL1 -0.6068 35 O 4.4523 3.2383 -0.5101 O.3 1 UNL1 -0.5648 36 O 6.0560 -0.8848 2.1416 O.3 1 UNL1 -0.5817 37 O 6.4108 -1.1252 -0.4795 O.3 1 UNL1 -0.5817 38 C -1.6686 1.0585 -1.4323 C.2 1 UNL1 -0.2488 39 C 4.2811 -0.4076 0.5149 C.3 1 UNL1 -0.1312 40 C -2.3029 0.2001 -0.6173 C.2 1 UNL1 0.0230 41 H -4.1463 0.6020 -1.6391 H 1 UNL1 0.1464 42 H 0.4819 0.9080 0.4593 H 1 UNL1 0.1456 43 H 2.3321 -0.0089 1.3089 H 1 UNL1 0.1473 44 H -2.2232 1.7280 -2.0883 H 1 UNL1 0.1423 45 H 2.2923 2.3546 -1.6369 H 1 UNL1 0.1621 46 H 2.2065 2.3253 0.1172 H 1 UNL1 0.1605 47 H 4.2609 1.5661 1.4869 H 1 UNL1 0.1372 48 H 4.6675 1.5261 -1.6068 H 1 UNL1 0.1275 49 H 0.5511 -1.5996 1.6749 H 1 UNL1 0.1432 50 H 0.3186 -2.9513 0.5732 H 1 UNL1 0.1373 51 H 0.0905 2.2656 -1.4666 H 1 UNL1 0.1441 52 H 0.1095 0.9008 -2.5908 H 1 UNL1 0.1467 53 H -2.0360 -2.7896 -0.2522 H 1 UNL1 0.1385 54 H -1.8483 -2.5299 1.4781 H 1 UNL1 0.1345 55 H 2.4015 -2.3847 -0.6622 H 1 UNL1 0.1421 56 H 2.7243 -2.5639 1.0574 H 1 UNL1 0.1326 57 H -4.0172 -1.3564 1.6114 H 1 UNL1 0.1657 58 H -4.2291 -2.9268 0.8255 H 1 UNL1 0.1300 59 H -6.2907 1.4579 -0.6848 H 1 UNL1 0.1403 60 H -6.3624 -0.9199 -1.3942 H 1 UNL1 0.1367 61 H -6.2893 -2.2279 -0.2152 H 1 UNL1 0.1383 62 H -6.0440 -0.5542 1.6556 H 1 UNL1 0.1511 63 H -7.5265 -0.2919 0.7284 H 1 UNL1 0.1317 64 H 4.4186 -2.0939 1.9438 H 1 UNL1 0.1230 65 H 4.2027 -0.4886 2.7332 H 1 UNL1 0.1384 66 H 4.7444 -0.8077 -1.6059 H 1 UNL1 0.1308 67 H 4.7890 -2.2671 -0.5517 H 1 UNL1 0.1391 68 H 1.7050 0.0939 -2.9427 H 1 UNL1 0.1531 69 H 3.4174 0.1254 -2.5708 H 1 UNL1 0.1448 70 H 2.4661 -1.3203 -2.2188 H 1 UNL1 0.1490 71 H -2.2502 -0.2425 2.3190 H 1 UNL1 0.1687 72 H -0.4914 -0.2548 2.1975 H 1 UNL1 0.1356 73 H -1.4342 1.0960 1.5376 H 1 UNL1 0.1533 74 H -0.8515 -1.1781 -2.3883 H 1 UNL1 0.1537 75 H 0.6974 -1.9833 -2.1219 H 1 UNL1 0.1481 76 H -0.7817 -2.7199 -1.5350 H 1 UNL1 0.1393 77 H -4.1698 2.9895 -0.8888 H 1 UNL1 0.1524 78 H -4.2749 3.3677 0.8358 H 1 UNL1 0.1492 79 H -2.7954 2.6729 0.1854 H 1 UNL1 0.1723 80 H -2.9669 -1.9296 -2.0433 H 1 UNL1 0.1560 81 H -4.3089 -3.0414 -1.7409 H 1 UNL1 0.1444 82 H -4.5652 -1.5685 -2.6871 H 1 UNL1 0.1399 83 H -6.3500 3.1962 1.1175 H 1 UNL1 0.1448 84 H -7.7018 2.0831 1.2987 H 1 UNL1 0.1471 85 H -6.3133 1.9424 2.3723 H 1 UNL1 0.1399 @BOND 1 68 14 1 2 82 18 1 3 52 27 1 4 69 14 1 5 74 16 1 6 70 14 1 7 14 1 1 8 75 16 1 9 44 38 1 10 80 18 1 11 18 81 1 12 18 9 1 13 16 76 1 14 16 3 1 15 41 6 1 16 45 25 1 17 48 10 1 18 66 13 1 19 27 51 1 20 27 38 1 21 27 5 1 22 38 40 2 23 60 31 1 24 77 17 1 25 1 25 1 26 1 5 1 27 1 4 1 28 25 10 1 29 25 46 1 30 59 11 1 31 10 35 1 32 10 8 1 33 55 29 1 34 6 40 1 35 6 9 1 36 6 7 1 37 40 2 1 38 13 67 1 39 13 37 1 40 13 39 1 41 9 31 1 42 9 30 1 43 5 3 1 44 5 42 1 45 35 22 1 46 37 24 1 47 31 61 1 48 31 32 1 49 3 2 1 50 3 26 1 51 53 28 1 52 17 79 1 53 17 7 1 54 17 78 1 55 2 28 1 56 2 15 1 57 29 4 1 58 29 26 1 59 29 56 1 60 11 7 1 61 11 32 1 62 11 19 1 63 4 39 1 64 4 43 1 65 7 33 1 66 39 8 1 67 39 12 1 68 28 30 1 69 28 54 1 70 8 34 1 71 8 47 1 72 50 26 1 73 34 21 1 74 26 49 1 75 32 63 1 76 32 62 1 77 30 58 1 78 30 57 1 79 83 19 1 80 84 19 1 81 19 85 1 82 23 36 1 83 73 15 1 84 15 72 1 85 15 71 1 86 33 20 1 87 12 64 1 88 12 36 1 89 12 65 1