@MOLECULE icariin 88 92 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.9200 -2.0224 -0.5454 O.3 1 UNL1 -0.4362 2 O 3.7792 -1.4339 1.6451 O.3 1 UNL1 -0.4303 3 O -3.8907 -0.0809 -1.2785 O.3 1 UNL1 -0.4244 4 O 3.6870 -0.6959 -0.5701 O.3 1 UNL1 -0.3809 5 O -5.5433 1.3390 0.3494 O.3 1 UNL1 -0.5657 6 O -6.2902 -0.3272 2.3633 O.3 1 UNL1 -0.5280 7 O -6.2149 0.8767 -2.3038 O.3 1 UNL1 -0.5088 8 O 5.4527 -2.6260 -1.1750 O.3 1 UNL1 -0.5581 9 O 5.4865 -4.5456 0.7956 O.3 1 UNL1 -0.5326 10 O 6.2236 -0.0035 -0.6386 O.3 1 UNL1 -0.5226 11 O -3.4912 -3.2122 1.7900 O.3 1 UNL1 -0.5363 12 O 0.5191 1.1089 -0.5948 O.2 1 UNL1 -0.2307 13 O -0.5698 -3.4681 -1.6134 O.3 1 UNL1 -0.4529 14 O 1.9380 -2.6752 -1.2027 O.2 1 UNL1 -0.5413 15 O 4.5421 5.6988 -0.0675 O.3 1 UNL1 -0.3088 16 C -6.4572 0.3183 0.0426 C.3 1 UNL1 0.0385 17 C -6.2903 -0.8354 1.0559 C.3 1 UNL1 0.0480 18 C -6.2457 -0.1835 -1.3947 C.3 1 UNL1 0.0306 19 C -4.9612 -1.5749 0.8103 C.3 1 UNL1 0.0145 20 C 6.0174 -2.3093 0.0729 C.3 1 UNL1 0.0405 21 C 5.3935 -3.1949 1.1695 C.3 1 UNL1 0.0381 22 C -4.9438 -1.0170 -1.5043 C.3 1 UNL1 0.2746 23 C 5.7979 -0.8264 0.4122 C.3 1 UNL1 0.0330 24 C 3.9056 -2.8304 1.3698 C.3 1 UNL1 0.0883 25 C 4.3019 -0.5535 0.7128 C.3 1 UNL1 0.2585 26 C -4.8465 -2.8726 1.6166 C.3 1 UNL1 -0.0143 27 C 3.3243 -3.4995 2.6054 C.3 1 UNL1 -0.4604 28 C -2.6144 -0.5356 -1.2320 C.ar 1 UNL1 0.3912 29 C -1.6825 0.4707 -0.9104 C.ar 1 UNL1 -0.2583 30 C 2.3545 -0.4189 -0.6219 C.ar 1 UNL1 -0.0673 31 C -0.3428 0.0885 -0.8618 C.ar 1 UNL1 0.3461 32 C 0.0928 -1.2257 -1.0800 C.ar 1 UNL1 -0.4628 33 C 1.5017 -1.5545 -0.9811 C.ar 1 UNL1 0.5316 34 C -2.2444 -1.8566 -1.4758 C.ar 1 UNL1 -0.4624 35 C 1.8630 0.8389 -0.5007 C.ar 1 UNL1 0.2284 36 C -0.8890 -2.1929 -1.3934 C.ar 1 UNL1 0.4626 37 C -2.1060 1.8676 -0.5989 C.3 1 UNL1 -0.2231 38 C 2.5665 2.0932 -0.2966 C.ar 1 UNL1 -0.1661 39 C -2.4786 1.9897 0.8458 C.2 1 UNL1 -0.2570 40 C 1.9432 3.1388 0.3932 C.ar 1 UNL1 -0.0171 41 C 3.8411 2.2803 -0.8581 C.ar 1 UNL1 -0.0258 42 C -3.3503 2.8779 1.3413 C.2 1 UNL1 0.0643 43 C 2.5655 4.3774 0.5088 C.ar 1 UNL1 -0.3267 44 C 4.4769 3.5034 -0.7489 C.ar 1 UNL1 -0.2660 45 C 3.8221 4.5522 -0.0771 C.ar 1 UNL1 0.2869 46 C -3.6836 2.8956 2.7994 C.3 1 UNL1 -0.4572 47 C -4.0819 3.8929 0.5302 C.3 1 UNL1 -0.4614 48 C 3.9229 6.8590 0.4739 C.3 1 UNL1 -0.2046 49 H -7.4413 0.8291 0.1630 H 1 UNL1 0.1700 50 H -7.1608 -1.5276 1.0380 H 1 UNL1 0.1587 51 H -7.1064 -0.8042 -1.7439 H 1 UNL1 0.1691 52 H -4.0847 -0.9172 1.0112 H 1 UNL1 0.1573 53 H 7.0952 -2.5446 -0.0862 H 1 UNL1 0.1667 54 H 5.9647 -3.1445 2.1213 H 1 UNL1 0.1552 55 H -4.8052 -1.5350 -2.4758 H 1 UNL1 0.1625 56 H 6.4197 -0.5002 1.2778 H 1 UNL1 0.1629 57 H 3.3118 -3.0670 0.4576 H 1 UNL1 0.1580 58 H 4.0879 0.4455 1.1479 H 1 UNL1 0.1541 59 H -5.3795 -3.7103 1.1314 H 1 UNL1 0.1330 60 H -5.2147 -2.7338 2.6540 H 1 UNL1 0.1660 61 H 3.7220 -3.0609 3.5292 H 1 UNL1 0.1576 62 H 3.5654 -4.5723 2.6083 H 1 UNL1 0.1698 63 H 2.2327 -3.3948 2.6410 H 1 UNL1 0.1587 64 H -4.6160 1.0780 0.1159 H 1 UNL1 0.3505 65 H -5.7803 0.5196 2.3970 H 1 UNL1 0.3347 66 H -5.6504 1.6108 -1.9559 H 1 UNL1 0.3350 67 H 4.4858 -2.4008 -1.2006 H 1 UNL1 0.3514 68 H 5.2585 -4.6455 -0.1603 H 1 UNL1 0.3340 69 H 5.9491 -0.4030 -1.5037 H 1 UNL1 0.3395 70 H -2.9644 -2.6319 -1.7215 H 1 UNL1 0.2037 71 H -1.2896 2.5923 -0.8316 H 1 UNL1 0.1681 72 H -2.9408 2.1723 -1.2678 H 1 UNL1 0.1508 73 H -3.0472 -3.3159 0.9194 H 1 UNL1 0.3249 74 H -1.9635 1.2865 1.5004 H 1 UNL1 0.1609 75 H 0.4448 -3.6016 -1.5460 H 1 UNL1 0.3874 76 H 0.9574 2.9865 0.8421 H 1 UNL1 0.1664 77 H 4.3329 1.4553 -1.3874 H 1 UNL1 0.1840 78 H 2.0743 5.1831 1.0410 H 1 UNL1 0.1663 79 H 5.4651 3.6680 -1.1746 H 1 UNL1 0.1820 80 H -3.6637 3.9149 3.2084 H 1 UNL1 0.1550 81 H -3.9268 4.9073 0.9239 H 1 UNL1 0.1557 82 H -3.7796 3.9115 -0.5236 H 1 UNL1 0.1501 83 H -2.9928 2.2923 3.4032 H 1 UNL1 0.1558 84 H -4.6978 2.5041 2.9678 H 1 UNL1 0.1548 85 H -5.1677 3.6994 0.5519 H 1 UNL1 0.1703 86 H 4.6701 7.6376 0.2638 H 1 UNL1 0.1575 87 H 3.7749 6.7503 1.5525 H 1 UNL1 0.1367 88 H 2.9841 7.0844 -0.0414 H 1 UNL1 0.1374 @BOND 1 55 22 1 2 7 66 1 3 7 18 1 4 51 18 1 5 70 34 1 6 13 75 1 7 13 36 1 8 22 18 1 9 22 3 1 10 22 1 1 11 69 10 1 12 34 36 ar 13 34 28 ar 14 18 16 1 15 36 32 ar 16 77 41 1 17 3 28 1 18 72 37 1 19 28 29 ar 20 14 33 2 21 67 8 1 22 8 20 1 23 79 44 1 24 32 33 ar 25 32 31 ar 26 33 30 ar 27 29 31 ar 28 29 37 1 29 31 12 ar 30 41 44 ar 31 41 38 ar 32 71 37 1 33 44 45 ar 34 10 23 1 35 30 4 1 36 30 35 ar 37 37 39 1 38 12 35 ar 39 4 25 1 40 1 19 1 41 82 47 1 42 35 38 1 43 38 40 ar 44 68 9 1 45 53 20 1 46 45 15 1 47 45 43 ar 48 15 48 1 49 88 48 1 50 16 49 1 51 16 5 1 52 16 17 1 53 20 23 1 54 20 21 1 55 64 5 1 56 86 48 1 57 40 43 ar 58 40 76 1 59 23 25 1 60 23 56 1 61 57 24 1 62 48 87 1 63 43 78 1 64 47 85 1 65 47 81 1 66 47 42 1 67 25 58 1 68 25 2 1 69 9 21 1 70 19 52 1 71 19 17 1 72 19 26 1 73 39 42 2 74 39 74 1 75 73 11 1 76 50 17 1 77 17 6 1 78 59 26 1 79 21 24 1 80 21 54 1 81 42 46 1 82 24 2 1 83 24 27 1 84 26 11 1 85 26 60 1 86 6 65 1 87 27 62 1 88 27 63 1 89 27 61 1 90 46 84 1 91 46 80 1 92 46 83 1