@MOLECULE icariin 88 92 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -5.0070 0.4678 0.8114 O.3 1 UNL1 -0.4656 2 O 4.2486 0.4252 -0.7756 O.3 1 UNL1 -0.4551 3 O -4.0424 -0.0620 -1.1449 O.3 1 UNL1 -0.3471 4 O 3.1595 2.0599 0.3685 O.3 1 UNL1 -0.2548 5 O -8.6484 -0.9445 -0.3909 O.3 1 UNL1 -0.5406 6 O -8.4018 0.8765 1.8954 O.3 1 UNL1 -0.5459 7 O -6.0452 -1.7738 -0.4949 O.3 1 UNL1 -0.5372 8 O 7.8659 2.2882 -0.2232 O.3 1 UNL1 -0.5182 9 O 6.7856 -0.2201 0.1986 O.3 1 UNL1 -0.5639 10 O 5.6273 1.9190 1.3515 O.3 1 UNL1 -0.5237 11 O -4.6310 1.9099 3.2403 O.3 1 UNL1 -0.5291 12 O 0.4279 -0.3198 0.1241 O.2 1 UNL1 -0.2351 13 O -1.3878 3.8519 -1.4619 O.3 1 UNL1 -0.4598 14 O 1.1872 3.5680 -0.9074 O.2 1 UNL1 -0.5140 15 O 5.3371 -3.4806 2.2508 O.3 1 UNL1 -0.3024 16 C -7.6190 -0.0068 -0.2135 C.3 1 UNL1 0.0427 17 C -7.3489 0.1521 1.2997 C.3 1 UNL1 0.0435 18 C -6.3400 -0.4737 -0.9434 C.3 1 UNL1 0.0352 19 C -6.0946 1.0157 1.5457 C.3 1 UNL1 0.0464 20 C 6.6591 1.9331 -0.8320 C.3 1 UNL1 0.0528 21 C 6.6158 0.4000 -1.0620 C.3 1 UNL1 0.0415 22 C -5.2050 0.5132 -0.5947 C.3 1 UNL1 0.2540 23 C 5.4643 2.3843 0.0424 C.3 1 UNL1 0.0499 24 C 5.2569 0.0408 -1.6997 C.3 1 UNL1 0.0812 25 C 4.1659 1.8371 -0.5988 C.3 1 UNL1 0.2237 26 C -5.6155 0.9324 3.0017 C.3 1 UNL1 -0.0160 27 C 5.0612 -1.4578 -1.8821 C.3 1 UNL1 -0.4702 28 C -2.8754 0.6240 -0.9264 C.ar 1 UNL1 0.3523 29 C -1.8085 -0.1593 -0.4649 C.ar 1 UNL1 -0.2090 30 C 1.9432 1.5258 0.0283 C.ar 1 UNL1 -0.1134 31 C -0.5716 0.4811 -0.3473 C.ar 1 UNL1 0.3218 32 C -0.3728 1.8273 -0.6717 C.ar 1 UNL1 -0.4508 33 C 0.9495 2.4263 -0.5470 C.ar 1 UNL1 0.5192 34 C -2.7513 1.9740 -1.2480 C.ar 1 UNL1 -0.4295 35 C 1.6681 0.2313 0.3310 C.ar 1 UNL1 0.2683 36 C -1.4889 2.5644 -1.1276 C.ar 1 UNL1 0.4429 37 C -1.9629 -1.6087 -0.1392 C.3 1 UNL1 -0.2240 38 C 2.5546 -0.7814 0.8793 C.ar 1 UNL1 -0.1376 39 C -1.4235 -2.4321 -1.2674 C.2 1 UNL1 -0.2344 40 C 3.5643 -0.4109 1.7821 C.ar 1 UNL1 -0.0033 41 C 2.4279 -2.1124 0.4673 C.ar 1 UNL1 -0.0210 42 C -2.1646 -3.1957 -2.0806 C.2 1 UNL1 0.0657 43 C 4.4689 -1.3570 2.2356 C.ar 1 UNL1 -0.3125 44 C 3.3300 -3.0734 0.9114 C.ar 1 UNL1 -0.3361 45 C 4.3524 -2.6804 1.7793 C.ar 1 UNL1 0.2784 46 C -1.5319 -3.9720 -3.1919 C.3 1 UNL1 -0.4566 47 C -3.6430 -3.3448 -1.9636 C.3 1 UNL1 -0.4664 48 C 5.3406 -4.8401 1.8353 C.3 1 UNL1 -0.2035 49 H -8.0433 0.9257 -0.6507 H 1 UNL1 0.1619 50 H -7.2788 -0.8396 1.7972 H 1 UNL1 0.1402 51 H -6.4906 -0.5928 -2.0387 H 1 UNL1 0.1730 52 H -6.2620 2.0746 1.2459 H 1 UNL1 0.1576 53 H 6.6941 2.4808 -1.8003 H 1 UNL1 0.1489 54 H 7.4847 0.0615 -1.6653 H 1 UNL1 0.1525 55 H -5.3619 1.5537 -0.9386 H 1 UNL1 0.1365 56 H 5.4193 3.4899 0.1685 H 1 UNL1 0.1727 57 H 5.1114 0.5814 -2.6620 H 1 UNL1 0.1306 58 H 3.8933 2.3151 -1.5610 H 1 UNL1 0.1271 59 H -5.2091 -0.0647 3.2486 H 1 UNL1 0.1293 60 H -6.4314 1.1991 3.7042 H 1 UNL1 0.1654 61 H 4.9622 -1.9779 -0.9179 H 1 UNL1 0.1637 62 H 5.8966 -1.9115 -2.4259 H 1 UNL1 0.1573 63 H 4.1364 -1.6676 -2.4371 H 1 UNL1 0.1662 64 H -8.2862 -1.8626 -0.3414 H 1 UNL1 0.3393 65 H -9.2663 0.4972 1.6139 H 1 UNL1 0.3377 66 H -5.4357 -1.7349 0.2824 H 1 UNL1 0.3394 67 H 7.9024 1.9132 0.6921 H 1 UNL1 0.3391 68 H 6.0435 -0.8385 0.4022 H 1 UNL1 0.3392 69 H 5.8960 0.9663 1.3323 H 1 UNL1 0.3337 70 H -3.5853 2.5638 -1.6106 H 1 UNL1 0.1920 71 H -1.4196 -1.8566 0.8023 H 1 UNL1 0.1593 72 H -3.0254 -1.8496 0.0766 H 1 UNL1 0.1527 73 H -3.8817 1.7940 2.6146 H 1 UNL1 0.3246 74 H -0.3467 -2.3476 -1.3983 H 1 UNL1 0.1482 75 H -0.4191 4.1738 -1.3609 H 1 UNL1 0.3857 76 H 3.6393 0.6328 2.1208 H 1 UNL1 0.1963 77 H 1.6231 -2.4001 -0.2142 H 1 UNL1 0.1647 78 H 5.2526 -1.0972 2.9451 H 1 UNL1 0.1847 79 H 3.2270 -4.1030 0.5877 H 1 UNL1 0.1692 80 H -1.7480 -5.0451 -3.0978 H 1 UNL1 0.1527 81 H -1.9191 -3.6435 -4.1673 H 1 UNL1 0.1554 82 H -0.4411 -3.8597 -3.2238 H 1 UNL1 0.1484 83 H -4.1465 -2.3631 -1.9143 H 1 UNL1 0.1779 84 H -4.0884 -3.8822 -2.8091 H 1 UNL1 0.1498 85 H -3.9224 -3.8888 -1.0509 H 1 UNL1 0.1554 86 H 6.2352 -5.2313 2.3409 H 1 UNL1 0.1582 87 H 5.4498 -4.9191 0.7498 H 1 UNL1 0.1332 88 H 4.4443 -5.3589 2.1891 H 1 UNL1 0.1376 @BOND 1 81 46 1 2 82 46 1 3 46 80 1 4 46 42 1 5 84 47 1 6 57 24 1 7 63 27 1 8 62 27 1 9 42 47 1 10 42 39 2 11 51 18 1 12 47 83 1 13 47 85 1 14 27 24 1 15 27 61 1 16 53 20 1 17 24 21 1 18 24 2 1 19 54 21 1 20 70 34 1 21 58 25 1 22 13 75 1 23 13 36 1 24 74 39 1 25 39 37 1 26 34 36 ar 27 34 28 ar 28 3 28 1 29 3 22 1 30 36 32 ar 31 21 20 1 32 21 9 1 33 18 22 1 34 18 7 1 35 18 16 1 36 55 22 1 37 28 29 ar 38 14 33 2 39 20 8 1 40 20 23 1 41 2 25 1 42 32 33 ar 43 32 31 ar 44 49 16 1 45 25 23 1 46 25 4 1 47 22 1 1 48 33 30 ar 49 7 66 1 50 29 31 ar 51 29 37 1 52 5 64 1 53 5 16 1 54 31 12 ar 55 8 67 1 56 77 41 1 57 16 17 1 58 37 72 1 59 37 71 1 60 30 35 ar 61 30 4 1 62 23 56 1 63 23 10 1 64 12 35 ar 65 9 68 1 66 35 38 1 67 41 38 ar 68 41 44 ar 69 79 44 1 70 87 48 1 71 1 19 1 72 38 40 ar 73 44 45 ar 74 52 19 1 75 17 19 1 76 17 50 1 77 17 6 1 78 69 10 1 79 19 26 1 80 65 6 1 81 45 43 ar 82 45 15 1 83 40 76 1 84 40 43 ar 85 48 88 1 86 48 15 1 87 48 86 1 88 43 78 1 89 73 11 1 90 26 11 1 91 26 59 1 92 26 60 1