@MOLECULE ajugasalicigenin 84 88 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.4487 -0.4659 0.1395 C.3 1 UNL1 0.0658 2 C -1.1630 0.8888 0.4348 C.3 1 UNL1 -0.1411 3 C 1.0325 -0.1185 0.5086 C.3 1 UNL1 0.2177 4 C -3.3838 -0.2569 0.6472 C.3 1 UNL1 -0.1423 5 C -4.8070 -0.3975 0.0146 C.3 1 UNL1 0.0714 6 C 1.1752 1.3919 0.0648 C.3 1 UNL1 0.1128 7 C 2.1629 -1.0106 -0.0500 C.3 1 UNL1 -0.2494 8 C 3.5209 -0.6558 0.5874 C.3 1 UNL1 0.0521 9 C -5.4110 1.0307 -0.0804 C.3 1 UNL1 -0.1176 10 C 4.7607 -1.2691 -0.1182 C.3 1 UNL1 0.1172 11 C 5.0535 1.1189 0.3536 C.3 1 UNL1 0.2378 12 C 5.7635 -0.1027 -0.2740 C.3 1 UNL1 -0.2035 13 C -7.7013 0.1593 0.4666 C.3 1 UNL1 0.1694 14 C 1.9140 -2.5073 0.1875 C.3 1 UNL1 -0.0005 15 C 5.0376 2.3175 -0.6228 C.3 1 UNL1 -0.0449 16 C 7.1298 -0.4177 0.3354 C.3 1 UNL1 -0.2505 17 C -0.5236 -0.8388 -1.3433 C.3 1 UNL1 -0.4667 18 C -4.7406 -1.0595 -1.3674 C.3 1 UNL1 -0.4593 19 C 5.5377 1.5480 1.7317 C.3 1 UNL1 -0.4808 20 C 7.8644 -1.4784 -0.4850 C.3 1 UNL1 -0.4384 21 H 1.8451 0.3242 2.2613 H 1 UNL1 0.3262 22 H 2.7303 1.1431 -1.1298 H 1 UNL1 0.3390 23 H 3.7993 -2.4119 -1.4122 H 1 UNL1 0.3515 24 H 1.7407 -3.1252 -1.6997 H 1 UNL1 0.3262 25 H -9.5965 -0.4436 0.4075 H 1 UNL1 0.3118 26 H 3.2748 3.1026 -0.2238 H 1 UNL1 0.3294 27 C -0.2400 1.9465 -0.1748 C.3 1 UNL1 -0.3082 28 C -1.1505 -1.5002 1.0252 C.3 1 UNL1 -0.2855 29 C -2.6325 -1.6067 0.6320 C.3 1 UNL1 -0.2736 30 C -4.5951 1.8876 -1.0626 C.3 1 UNL1 -0.2776 31 C -5.6842 -1.2456 0.9674 C.3 1 UNL1 -0.2920 32 C -6.8847 1.0205 -0.5019 C.3 1 UNL1 -0.3163 33 C -7.1523 -1.2719 0.5348 C.3 1 UNL1 -0.3330 34 O 1.0760 -0.1782 1.9191 O.3 1 UNL1 -0.5747 35 O 1.8226 1.5246 -1.1797 O.3 1 UNL1 -0.5827 36 O 4.4788 -1.6928 -1.4267 O.3 1 UNL1 -0.5870 37 O 2.3481 -3.2541 -0.9414 O.3 1 UNL1 -0.5706 38 O -9.0097 0.1528 -0.0874 O.3 1 UNL1 -0.5753 39 O 4.2236 3.3491 -0.1177 O.3 1 UNL1 -0.5336 40 O 3.6771 0.7534 0.5084 O.3 1 UNL1 -0.4796 41 C -3.1408 1.8222 -0.7416 C.2 1 UNL1 -0.2110 42 C -2.5945 0.8620 0.0125 C.2 1 UNL1 -0.0098 43 H -1.1568 1.0413 1.5521 H 1 UNL1 0.1621 44 H -3.5212 0.0351 1.7234 H 1 UNL1 0.1433 45 H 3.5296 -0.9047 1.6731 H 1 UNL1 0.1297 46 H -5.3397 1.4992 0.9326 H 1 UNL1 0.1370 47 H 1.7379 1.9668 0.8288 H 1 UNL1 0.1242 48 H 2.2219 -0.8280 -1.1582 H 1 UNL1 0.1912 49 H -0.4128 2.0699 -1.2631 H 1 UNL1 0.1735 50 H -0.3802 2.9391 0.2759 H 1 UNL1 0.1459 51 H -0.6768 -2.4960 0.9431 H 1 UNL1 0.1326 52 H -1.0492 -1.2155 2.0917 H 1 UNL1 0.1598 53 H -3.1402 -2.3094 1.3194 H 1 UNL1 0.1312 54 H -2.6991 -2.0651 -0.3729 H 1 UNL1 0.1461 55 H -2.5481 2.6307 -1.1630 H 1 UNL1 0.1494 56 H 0.1036 -0.1740 -1.9559 H 1 UNL1 0.1686 57 H -0.2167 -1.8701 -1.5243 H 1 UNL1 0.1306 58 H -1.5486 -0.7266 -1.7235 H 1 UNL1 0.1625 59 H 5.1719 -2.1294 0.4466 H 1 UNL1 0.1261 60 H -4.7672 1.5538 -2.1072 H 1 UNL1 0.1513 61 H -4.9507 2.9374 -1.0263 H 1 UNL1 0.1438 62 H -5.2938 -2.2790 1.0128 H 1 UNL1 0.1393 63 H -5.6083 -0.8486 1.9975 H 1 UNL1 0.1370 64 H 5.9022 0.0672 -1.3757 H 1 UNL1 0.1791 65 H 2.5234 -2.9272 1.0096 H 1 UNL1 0.1450 66 H 0.8539 -2.7484 0.3864 H 1 UNL1 0.1429 67 H -7.2923 2.0483 -0.5237 H 1 UNL1 0.1506 68 H -7.0090 0.6387 -1.5332 H 1 UNL1 0.1584 69 H -4.5619 -2.1368 -1.2966 H 1 UNL1 0.1399 70 H -5.6775 -0.9278 -1.9207 H 1 UNL1 0.1506 71 H -3.9372 -0.6240 -1.9739 H 1 UNL1 0.1535 72 H -7.7645 0.6221 1.4752 H 1 UNL1 0.1102 73 H -7.7470 -1.8840 1.2346 H 1 UNL1 0.1332 74 H -7.2567 -1.7557 -0.4558 H 1 UNL1 0.1575 75 H 6.0385 2.7816 -0.6949 H 1 UNL1 0.1478 76 H 4.6906 2.0263 -1.6305 H 1 UNL1 0.1274 77 H 7.7437 0.5040 0.3780 H 1 UNL1 0.1399 78 H 7.0221 -0.7562 1.3831 H 1 UNL1 0.1369 79 H 5.4755 0.7324 2.4582 H 1 UNL1 0.1486 80 H 6.5668 1.9193 1.7131 H 1 UNL1 0.1541 81 H 4.9080 2.3732 2.1044 H 1 UNL1 0.1767 82 H 7.2565 -2.3832 -0.6135 H 1 UNL1 0.1536 83 H 8.1037 -1.1137 -1.4910 H 1 UNL1 0.1478 84 H 8.8041 -1.7733 -0.0074 H 1 UNL1 0.1385 @BOND 1 60 30 1 2 71 18 1 3 56 17 1 4 70 18 1 5 58 17 1 6 24 37 1 7 76 15 1 8 68 32 1 9 57 17 1 10 83 20 1 11 36 23 1 12 36 10 1 13 64 12 1 14 18 69 1 15 18 5 1 16 17 1 1 17 49 27 1 18 35 22 1 19 35 6 1 20 55 41 1 21 48 7 1 22 30 61 1 23 30 41 1 24 30 9 1 25 37 14 1 26 41 42 2 27 75 15 1 28 15 39 1 29 15 11 1 30 82 20 1 31 67 32 1 32 32 9 1 33 32 13 1 34 20 84 1 35 20 16 1 36 74 33 1 37 54 29 1 38 12 10 1 39 12 16 1 40 12 11 1 41 26 39 1 42 27 6 1 43 27 50 1 44 27 2 1 45 10 59 1 46 10 8 1 47 38 25 1 48 38 13 1 49 9 5 1 50 9 46 1 51 7 14 1 52 7 3 1 53 7 8 1 54 42 2 1 55 42 4 1 56 5 4 1 57 5 31 1 58 6 3 1 59 6 47 1 60 1 2 1 61 1 3 1 62 1 28 1 63 14 66 1 64 14 65 1 65 16 77 1 66 16 78 1 67 11 40 1 68 11 19 1 69 2 43 1 70 13 33 1 71 13 72 1 72 40 8 1 73 3 34 1 74 33 31 1 75 33 73 1 76 8 45 1 77 29 4 1 78 29 28 1 79 29 53 1 80 4 44 1 81 51 28 1 82 31 62 1 83 31 63 1 84 28 52 1 85 80 19 1 86 19 81 1 87 19 79 1 88 34 21 1