@MOLECULE (-)-gambogic acid 90 95 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.7271 -0.4828 -0.9640 C.3 1 UNL1 0.2078 2 C 3.2533 -0.9077 0.4583 C.3 1 UNL1 0.1338 3 C 3.3981 -1.6448 -1.7829 C.3 1 UNL1 -0.1974 4 C 5.3018 -0.2040 -0.9428 C.3 1 UNL1 -0.2552 5 C -4.0065 1.6861 0.0719 C.3 1 UNL1 0.3153 6 C 2.5253 -0.3455 1.6615 C.3 1 UNL1 -0.3224 7 C -1.2412 -1.4220 -0.4206 C.3 1 UNL1 -0.2148 8 C -5.2650 1.0597 -0.5560 C.3 1 UNL1 -0.3097 9 C -5.5058 -0.3744 -0.0664 C.3 1 UNL1 -0.2574 10 C 1.8859 -3.5879 -1.1058 C.3 1 UNL1 -0.4953 11 C 4.3482 -3.8669 -0.7614 C.3 1 UNL1 -0.4922 12 C 1.7135 3.4167 2.2105 C.3 1 UNL1 -0.4339 13 C -4.0397 1.7764 1.5956 C.3 1 UNL1 -0.4976 14 C -2.7704 -1.8890 2.1431 C.3 1 UNL1 -0.4642 15 C -0.6249 -2.7434 3.1784 C.3 1 UNL1 -0.4610 16 C -5.5735 -3.2986 -0.6803 C.3 1 UNL1 -0.4527 17 C -7.7707 -2.9467 -1.8759 C.3 1 UNL1 -0.4586 18 H 1.1483 4.0221 -1.8715 H 1 UNL1 0.3830 19 C -0.8288 -0.0077 -0.6691 C.ar 1 UNL1 -0.2801 20 C -0.1192 2.6595 -1.2945 C.ar 1 UNL1 0.4741 21 O 5.4876 -0.7425 1.3922 O.2 1 UNL1 -0.3921 22 O 2.6356 3.0617 -1.9510 O.2 1 UNL1 -0.5368 23 O -0.7951 2.0465 2.5062 O.2 1 UNL1 -0.5251 24 O 0.1607 3.9211 -1.6258 O.3 1 UNL1 -0.4623 25 O 0.3000 0.2285 3.1538 O.3 1 UNL1 -0.5605 26 C 1.5878 1.9329 2.1655 C.2 1 UNL1 -0.0952 27 C 0.2569 1.4632 2.5910 C.2 1 UNL1 0.6497 28 C -1.3132 -2.1669 1.9825 C.2 1 UNL1 0.0331 29 C -6.6383 -2.3432 -1.1107 C.2 1 UNL1 0.0470 30 C 2.2544 1.9624 -1.5707 C.2 1 UNL1 0.5520 31 H -0.6007 -0.1568 3.3193 H 1 UNL1 0.3601 32 C 0.4822 0.3368 -0.9845 C.ar 1 UNL1 0.3873 33 C 0.8765 1.6565 -1.2867 C.ar 1 UNL1 -0.5098 34 C -1.7673 1.0474 -0.5988 C.ar 1 UNL1 0.4174 35 C -1.4450 2.3718 -0.9502 C.ar 1 UNL1 -0.3447 36 C 2.5786 1.1371 1.7403 C.2 1 UNL1 -0.0743 37 C -0.6423 -1.9501 0.8444 C.2 1 UNL1 -0.2152 38 C -6.6014 -1.0318 -0.8381 C.2 1 UNL1 -0.2300 39 O 1.3378 -0.7114 -1.0373 O.3 1 UNL1 -0.3071 40 O -2.9895 0.6843 -0.2205 O.3 1 UNL1 -0.3462 41 C -2.5004 3.3566 -0.9599 C.2 1 UNL1 -0.0230 42 C -3.7209 3.0312 -0.5134 C.2 1 UNL1 -0.3055 43 C 4.5484 1.0433 -1.2960 C.2 1 UNL1 -0.0324 44 C 3.2003 -2.8644 -0.8314 C.3 1 UNL1 0.2970 45 O 3.1003 -2.3117 0.4995 O.3 1 UNL1 -0.3965 46 C 4.8741 -1.2626 -1.9917 C.3 1 UNL1 -0.2703 47 C 3.2139 0.8807 -1.3186 C.2 1 UNL1 -0.2322 48 C 4.7769 -0.6328 0.4380 C.2 1 UNL1 0.4148 49 H 2.8854 -1.8069 -2.7480 H 1 UNL1 0.1699 50 H 6.4020 -0.0733 -0.9242 H 1 UNL1 0.1764 51 H 5.5426 -2.1386 -1.9484 H 1 UNL1 0.1603 52 H 5.0177 -0.8463 -3.0088 H 1 UNL1 0.1566 53 H 5.0746 1.9648 -1.5127 H 1 UNL1 0.1770 54 H 1.4737 -0.7346 1.6495 H 1 UNL1 0.2101 55 H 2.9571 -0.7842 2.5963 H 1 UNL1 0.1975 56 H 1.0544 -2.8905 -1.2790 H 1 UNL1 0.1771 57 H 1.9596 -4.2418 -1.9797 H 1 UNL1 0.1516 58 H 1.5976 -4.2058 -0.2437 H 1 UNL1 0.1674 59 H 4.0744 -4.7203 -0.1242 H 1 UNL1 0.1671 60 H 4.6112 -4.2588 -1.7476 H 1 UNL1 0.1513 61 H 5.2432 -3.4292 -0.2999 H 1 UNL1 0.1624 62 H 3.5309 1.5768 1.4255 H 1 UNL1 0.1542 63 H -2.3500 -1.5110 -0.4120 H 1 UNL1 0.1553 64 H -0.9217 -2.0587 -1.2786 H 1 UNL1 0.1486 65 H -2.2578 4.3453 -1.3528 H 1 UNL1 0.1640 66 H -4.5535 3.7241 -0.5152 H 1 UNL1 0.1599 67 H 0.4281 -2.1614 0.7721 H 1 UNL1 0.1646 68 H 0.8412 3.9060 1.7403 H 1 UNL1 0.1788 69 H 1.7588 3.7854 3.2462 H 1 UNL1 0.1594 70 H 2.6070 3.7868 1.6915 H 1 UNL1 0.1560 71 H -6.1414 1.6948 -0.3337 H 1 UNL1 0.1484 72 H -5.1529 1.0577 -1.6595 H 1 UNL1 0.1598 73 H -3.0789 2.1619 1.9804 H 1 UNL1 0.1916 74 H -4.8270 2.4544 1.9385 H 1 UNL1 0.1573 75 H -4.2011 0.8008 2.0647 H 1 UNL1 0.1543 76 H -4.5623 -0.9566 -0.1462 H 1 UNL1 0.1573 77 H -5.7650 -0.3736 1.0132 H 1 UNL1 0.1456 78 H -3.0328 -0.8960 1.7381 H 1 UNL1 0.1714 79 H -3.3743 -2.6287 1.5978 H 1 UNL1 0.1535 80 H -3.1001 -1.9120 3.1877 H 1 UNL1 0.1458 81 H -0.9232 -2.2542 4.1138 H 1 UNL1 0.1470 82 H -0.8649 -3.8115 3.2833 H 1 UNL1 0.1552 83 H 0.4707 -2.6666 3.1112 H 1 UNL1 0.1610 84 H -7.3963 -0.3661 -1.1648 H 1 UNL1 0.1452 85 H -5.4659 -3.3083 0.4138 H 1 UNL1 0.1535 86 H -5.7776 -4.3302 -0.9922 H 1 UNL1 0.1487 87 H -4.5964 -3.0220 -1.1052 H 1 UNL1 0.1592 88 H -8.5307 -2.2092 -2.1645 H 1 UNL1 0.1498 89 H -7.4143 -3.4205 -2.8016 H 1 UNL1 0.1551 90 H -8.2809 -3.7210 -1.2857 H 1 UNL1 0.1537 @BOND 1 52 46 1 2 89 17 1 3 49 3 1 4 88 17 1 5 46 51 1 6 46 3 1 7 46 4 1 8 57 10 1 9 22 30 2 10 17 90 1 11 17 29 1 12 18 24 1 13 3 1 1 14 3 44 1 15 60 11 1 16 72 8 1 17 24 20 1 18 30 47 1 19 30 33 1 20 53 43 1 21 65 41 1 22 47 43 2 23 47 1 1 24 43 4 1 25 20 33 ar 26 20 35 ar 27 33 32 ar 28 56 10 1 29 64 7 1 30 84 38 1 31 29 38 2 32 29 16 1 33 10 44 1 34 10 58 1 35 87 16 1 36 39 32 1 37 39 1 1 38 86 16 1 39 32 19 ar 40 1 2 1 41 41 35 1 42 41 42 2 43 35 34 ar 44 4 50 1 45 4 48 1 46 38 9 1 47 44 11 1 48 44 45 1 49 11 61 1 50 11 59 1 51 16 85 1 52 19 34 ar 53 19 7 1 54 34 40 1 55 8 71 1 56 8 9 1 57 8 5 1 58 66 42 1 59 42 5 1 60 7 63 1 61 7 37 1 62 40 5 1 63 76 9 1 64 9 77 1 65 5 13 1 66 48 2 1 67 48 21 2 68 2 45 1 69 2 6 1 70 67 37 1 71 37 28 2 72 62 36 1 73 13 74 1 74 13 73 1 75 13 75 1 76 79 14 1 77 54 6 1 78 6 36 1 79 6 55 1 80 70 12 1 81 78 14 1 82 68 12 1 83 36 26 2 84 28 14 1 85 28 15 1 86 14 80 1 87 26 12 1 88 26 27 1 89 12 69 1 90 23 27 2 91 27 25 1 92 83 15 1 93 25 31 1 94 15 82 1 95 15 81 1