@MOLECULE icariin 88 92 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.2400 0.6642 0.8662 O.3 1 UNL1 -0.4768 2 O 3.8816 1.5589 1.2533 O.3 1 UNL1 -0.4130 3 O -4.0912 1.0549 -1.3541 O.3 1 UNL1 -0.3799 4 O 3.5439 0.4550 -0.7647 O.3 1 UNL1 -0.3671 5 O -8.3027 0.2193 0.6725 O.3 1 UNL1 -0.5410 6 O -6.9468 0.6610 3.2227 O.3 1 UNL1 -0.5481 7 O -6.1568 -0.6106 -0.7825 O.3 1 UNL1 -0.5405 8 O 7.6756 1.4428 -0.4334 O.3 1 UNL1 -0.5508 9 O 6.3683 3.9231 0.1438 O.3 1 UNL1 -0.5498 10 O 6.3692 -0.1063 1.3350 O.3 1 UNL1 -0.5478 11 O -2.7777 0.6570 3.2605 O.3 1 UNL1 -0.5318 12 O 0.1429 -0.8174 -0.5204 O.2 1 UNL1 -0.2149 13 O -0.3144 3.8239 -1.7400 O.3 1 UNL1 -0.4538 14 O 2.0477 2.7018 -1.3929 O.2 1 UNL1 -0.5012 15 O 3.8301 -5.5963 0.8990 O.3 1 UNL1 -0.3119 16 C -7.0780 0.8892 0.8190 C.3 1 UNL1 0.0435 17 C -6.3242 0.2733 2.0180 C.3 1 UNL1 0.0450 18 C -6.2386 0.7585 -0.4700 C.3 1 UNL1 0.0354 19 C -4.8930 0.8413 2.1153 C.3 1 UNL1 0.0512 20 C 6.2790 1.5513 -0.3219 C.3 1 UNL1 0.0771 21 C 5.9275 2.6847 0.6593 C.3 1 UNL1 0.0458 22 C -4.8466 1.3685 -0.2050 C.3 1 UNL1 0.2697 23 C 5.6597 0.2291 0.1586 C.3 1 UNL1 0.0279 24 C 4.3919 2.7992 0.7550 C.3 1 UNL1 0.1167 25 C 4.1688 0.4231 0.5261 C.3 1 UNL1 0.2555 26 C -4.0245 0.0274 3.0849 C.3 1 UNL1 -0.0161 27 C 3.9571 3.8161 1.7969 C.3 1 UNL1 -0.4597 28 C -2.7305 1.2189 -1.1957 C.ar 1 UNL1 0.3382 29 C -1.9566 0.1033 -0.8624 C.ar 1 UNL1 -0.1992 30 C 2.1824 0.4223 -0.7333 C.ar 1 UNL1 -0.0396 31 C -0.5702 0.2979 -0.8507 C.ar 1 UNL1 0.3035 32 C 0.0351 1.5244 -1.1397 C.ar 1 UNL1 -0.4421 33 C 1.4874 1.6555 -1.1143 C.ar 1 UNL1 0.5232 34 C -2.1968 2.4721 -1.4838 C.ar 1 UNL1 -0.3972 35 C 1.5091 -0.7251 -0.4730 C.ar 1 UNL1 0.1994 36 C -0.8055 2.6156 -1.4592 C.ar 1 UNL1 0.4310 37 C -2.5424 -1.2363 -0.5567 C.3 1 UNL1 -0.2112 38 C 2.0721 -2.0141 -0.1005 C.ar 1 UNL1 -0.1495 39 C -2.0836 -2.2450 -1.5637 C.2 1 UNL1 -0.2551 40 C 3.2225 -2.4833 -0.7534 C.ar 1 UNL1 -0.0406 41 C 1.4649 -2.7788 0.8990 C.ar 1 UNL1 -0.0230 42 C -2.6851 -2.4556 -2.7422 C.2 1 UNL1 0.0821 43 C 3.7837 -3.6934 -0.3873 C.ar 1 UNL1 -0.2763 44 C 2.0132 -4.0007 1.2774 C.ar 1 UNL1 -0.3201 45 C 3.1710 -4.4438 0.6341 C.ar 1 UNL1 0.2820 46 C -2.1542 -3.4648 -3.7080 C.3 1 UNL1 -0.4564 47 C -3.9002 -1.7170 -3.1888 C.3 1 UNL1 -0.4687 48 C 3.2866 -6.4526 1.8960 C.3 1 UNL1 -0.2040 49 H -7.3812 1.9406 1.0255 H 1 UNL1 0.1609 50 H -6.3306 -0.8374 1.9620 H 1 UNL1 0.1412 51 H -6.7449 1.2066 -1.3539 H 1 UNL1 0.1737 52 H -4.8933 1.9190 2.3904 H 1 UNL1 0.1566 53 H 5.9553 1.7955 -1.3630 H 1 UNL1 0.1728 54 H 6.4019 2.5340 1.6522 H 1 UNL1 0.1461 55 H -4.8268 2.4594 -0.0142 H 1 UNL1 0.1358 56 H 5.7930 -0.5778 -0.5946 H 1 UNL1 0.1476 57 H 3.9400 2.9995 -0.2449 H 1 UNL1 0.1704 58 H 3.7513 -0.3907 1.1583 H 1 UNL1 0.1440 59 H -3.8649 -1.0068 2.7315 H 1 UNL1 0.1263 60 H -4.4674 0.0210 4.1017 H 1 UNL1 0.1653 61 H 4.4231 4.7907 1.5903 H 1 UNL1 0.1714 62 H 2.8686 3.9484 1.7940 H 1 UNL1 0.1559 63 H 4.2482 3.5084 2.8088 H 1 UNL1 0.1561 64 H -8.1725 -0.6234 0.1721 H 1 UNL1 0.3406 65 H -7.9193 0.5173 3.1514 H 1 UNL1 0.3387 66 H -5.3049 -0.9925 -0.4432 H 1 UNL1 0.3378 67 H 8.0510 1.0208 0.3731 H 1 UNL1 0.3354 68 H 7.2543 3.8104 -0.2680 H 1 UNL1 0.3315 69 H 6.1399 -1.0091 1.6349 H 1 UNL1 0.3246 70 H -2.8322 3.3130 -1.7439 H 1 UNL1 0.1975 71 H -3.6548 -1.1858 -0.5330 H 1 UNL1 0.1432 72 H -2.2496 -1.5515 0.4697 H 1 UNL1 0.1481 73 H -2.3268 0.7608 2.3933 H 1 UNL1 0.3253 74 H -1.1898 -2.7940 -1.2766 H 1 UNL1 0.1552 75 H 0.7106 3.8120 -1.7014 H 1 UNL1 0.3845 76 H 3.6709 -1.8858 -1.5541 H 1 UNL1 0.1772 77 H 0.5594 -2.4140 1.3909 H 1 UNL1 0.1666 78 H 4.6751 -4.0799 -0.8757 H 1 UNL1 0.1774 79 H 1.5404 -4.5878 2.0569 H 1 UNL1 0.1668 80 H -4.7884 -2.0107 -2.6093 H 1 UNL1 0.1608 81 H -4.1373 -1.8804 -4.2467 H 1 UNL1 0.1526 82 H -3.7856 -0.6289 -3.0509 H 1 UNL1 0.1726 83 H -1.3107 -4.0388 -3.3033 H 1 UNL1 0.1507 84 H -1.7994 -2.9752 -4.6271 H 1 UNL1 0.1592 85 H -2.9305 -4.1862 -3.9982 H 1 UNL1 0.1547 86 H 3.2796 -5.9595 2.8730 H 1 UNL1 0.1378 87 H 2.2884 -6.8000 1.6117 H 1 UNL1 0.1382 88 H 3.9994 -7.2898 1.8934 H 1 UNL1 0.1588 @BOND 1 84 46 1 2 81 47 1 3 85 46 1 4 46 83 1 5 46 42 1 6 47 82 1 7 47 42 1 8 47 80 1 9 42 39 2 10 70 34 1 11 13 75 1 12 13 36 1 13 39 74 1 14 39 37 1 15 76 40 1 16 34 36 ar 17 34 28 ar 18 36 32 ar 19 14 33 2 20 53 20 1 21 3 28 1 22 3 22 1 23 51 18 1 24 28 29 ar 25 32 33 ar 26 32 31 ar 27 33 30 ar 28 78 43 1 29 29 31 ar 30 29 37 1 31 31 12 ar 32 7 18 1 33 7 66 1 34 4 30 1 35 4 25 1 36 40 43 ar 37 40 38 ar 38 30 35 ar 39 56 23 1 40 37 71 1 41 37 72 1 42 12 35 ar 43 35 38 1 44 18 22 1 45 18 16 1 46 8 20 1 47 8 67 1 48 43 45 ar 49 20 23 1 50 20 21 1 51 68 9 1 52 57 24 1 53 22 55 1 54 22 1 1 55 38 41 ar 56 9 21 1 57 23 25 1 58 23 10 1 59 64 5 1 60 25 58 1 61 25 2 1 62 45 15 1 63 45 44 ar 64 21 24 1 65 21 54 1 66 5 16 1 67 24 2 1 68 24 27 1 69 16 49 1 70 16 17 1 71 1 19 1 72 41 44 ar 73 41 77 1 74 15 48 1 75 44 79 1 76 10 69 1 77 61 27 1 78 87 48 1 79 62 27 1 80 27 63 1 81 88 48 1 82 48 86 1 83 50 17 1 84 17 19 1 85 17 6 1 86 19 52 1 87 19 26 1 88 73 11 1 89 59 26 1 90 26 11 1 91 26 60 1 92 65 6 1