@MOLECULE adonirubin 95 96 0 0 0 SMALL GASTEIGER @ATOM 1 O 14.8423 1.5020 -0.0212 O.3 1 UNL1111111111 -0.5436 2 O 12.7334 2.5754 -1.2935 O.2 1 UNL1111111111 -0.4458 3 O -13.3816 -2.8999 -1.4250 O.2 1 UNL1111111111 -0.4605 4 C 12.1048 -0.9304 0.7813 C.3 1 UNL1111111111 0.0897 5 C -13.0008 0.6736 0.6604 C.3 1 UNL1111111111 0.0903 6 C 13.2889 0.0317 1.0067 C.3 1 UNL1111111111 -0.3289 7 C 11.0440 -0.3080 -0.1073 C.2 1 UNL1111111111 0.0169 8 C -13.9863 -0.4263 1.1134 C.3 1 UNL1111111111 -0.2789 9 C 13.7437 0.6692 -0.3077 C.3 1 UNL1111111111 0.0514 10 C -11.8690 0.0568 -0.1341 C.2 1 UNL1111111111 0.0047 11 C 11.5082 -1.2748 2.1552 C.3 1 UNL1111111111 -0.4577 12 C 12.5966 -2.2168 0.0944 C.3 1 UNL1111111111 -0.4567 13 C 11.2684 0.7549 -0.9000 C.2 1 UNL1111111111 -0.1440 14 C -14.4410 -1.3007 -0.0502 C.3 1 UNL1111111111 -0.3824 15 C 12.5716 1.4472 -0.8928 C.2 1 UNL1111111111 0.4101 16 C -13.7074 1.7047 -0.2349 C.3 1 UNL1111111111 -0.4557 17 C -12.4642 1.3736 1.9200 C.3 1 UNL1111111111 -0.4610 18 C -11.9996 -1.0950 -0.8136 C.2 1 UNL1111111111 -0.1364 19 C -13.2687 -1.8626 -0.8151 C.2 1 UNL1111111111 0.4736 20 C 9.7417 -0.9814 -0.0840 C.2 1 UNL1111111111 -0.1621 21 C 10.2656 1.3450 -1.8256 C.3 1 UNL1111111111 -0.4288 22 C -10.6211 0.8257 -0.1511 C.2 1 UNL1111111111 -0.1549 23 C -10.9124 -1.7135 -1.6198 C.3 1 UNL1111111111 -0.4289 24 C 8.6755 -0.4623 0.5366 C.2 1 UNL1111111111 -0.1608 25 C -9.5383 0.4477 0.5390 C.2 1 UNL1111111111 -0.1670 26 C 7.3620 -1.1095 0.5452 C.2 1 UNL1111111111 0.0338 27 C -8.2721 1.1827 0.5188 C.2 1 UNL1111111111 0.0418 28 C 7.3341 -2.5712 0.8404 C.3 1 UNL1111111111 -0.4506 29 C 6.2627 -0.3787 0.2760 C.2 1 UNL1111111111 -0.2075 30 C -8.3477 2.6679 0.6278 C.3 1 UNL1111111111 -0.4512 31 C -7.1192 0.4982 0.3879 C.2 1 UNL1111111111 -0.2141 32 C 4.9164 -0.9168 0.2244 C.2 1 UNL1111111111 -0.1378 33 C -5.8034 1.1058 0.3254 C.2 1 UNL1111111111 -0.1318 34 C 3.8741 -0.1995 -0.2286 C.2 1 UNL1111111111 -0.1744 35 C -4.7247 0.4174 -0.0857 C.2 1 UNL1111111111 -0.1809 36 C 2.5056 -0.7136 -0.2778 C.2 1 UNL1111111111 0.0394 37 C -3.3749 0.9753 -0.1487 C.2 1 UNL1111111111 0.0438 38 C 2.3339 -2.1504 -0.6447 C.3 1 UNL1111111111 -0.4519 39 C 1.4735 0.1078 0.0043 C.2 1 UNL1111111111 -0.2098 40 C -2.3175 0.1637 0.0595 C.2 1 UNL1111111111 -0.2125 41 C -3.2528 2.4331 -0.4433 C.3 1 UNL1111111111 -0.4523 42 C 0.0826 -0.3011 0.0183 C.2 1 UNL1111111111 -0.1491 43 C -0.9306 0.5860 0.0494 C.2 1 UNL1111111111 -0.1451 44 H 14.1412 -0.4968 1.4762 H 1 UNL1111111111 0.1674 45 H 13.0151 0.8264 1.7287 H 1 UNL1111111111 0.1623 46 H -14.8608 0.0353 1.6089 H 1 UNL1111111111 0.1455 47 H -13.5021 -1.0560 1.8868 H 1 UNL1111111111 0.1485 48 H 14.1274 -0.0823 -1.0363 H 1 UNL1111111111 0.1542 49 H 12.2760 -1.6560 2.8374 H 1 UNL1111111111 0.1513 50 H 11.0506 -0.3963 2.6250 H 1 UNL1111111111 0.1530 51 H 10.7300 -2.0428 2.0792 H 1 UNL1111111111 0.1508 52 H 13.4073 -2.6834 0.6657 H 1 UNL1111111111 0.1542 53 H 11.7943 -2.9571 0.0052 H 1 UNL1111111111 0.1480 54 H 12.9746 -2.0196 -0.9147 H 1 UNL1111111111 0.1501 55 H -15.0837 -2.1308 0.3111 H 1 UNL1111111111 0.1731 56 H -15.0821 -0.7282 -0.7529 H 1 UNL1111111111 0.1715 57 H -14.0584 1.2530 -1.1697 H 1 UNL1111111111 0.1517 58 H -13.0355 2.5273 -0.5029 H 1 UNL1111111111 0.1474 59 H -14.5754 2.1399 0.2713 H 1 UNL1111111111 0.1495 60 H -11.8236 2.2262 1.6682 H 1 UNL1111111111 0.1500 61 H -11.8664 0.6896 2.5336 H 1 UNL1111111111 0.1522 62 H -13.2812 1.7539 2.5418 H 1 UNL1111111111 0.1476 63 H 9.7056 -1.9340 -0.6156 H 1 UNL1111111111 0.1626 64 H 10.5443 1.1649 -2.8759 H 1 UNL1111111111 0.1612 65 H 9.2533 0.9435 -1.6838 H 1 UNL1111111111 0.1577 66 H 10.2064 2.4403 -1.7018 H 1 UNL1111111111 0.1735 67 H -10.6424 1.7244 -0.7696 H 1 UNL1111111111 0.1610 68 H -11.2818 -2.0321 -2.6091 H 1 UNL1111111111 0.1696 69 H -10.0600 -1.0426 -1.7859 H 1 UNL1111111111 0.1547 70 H -10.5315 -2.6241 -1.1298 H 1 UNL1111111111 0.1641 71 H 14.6668 2.4243 -0.3258 H 1 UNL1111111111 0.3392 72 H 8.7310 0.4971 1.0583 H 1 UNL1111111111 0.1639 73 H -9.5429 -0.4622 1.1452 H 1 UNL1111111111 0.1624 74 H 8.2868 -2.9391 1.2442 H 1 UNL1111111111 0.1533 75 H 7.1171 -3.1539 -0.0678 H 1 UNL1111111111 0.1613 76 H 6.5605 -2.8220 1.5818 H 1 UNL1111111111 0.1617 77 H 6.3544 0.6901 0.0646 H 1 UNL1111111111 0.1570 78 H -9.3308 3.0151 0.9735 H 1 UNL1111111111 0.1539 79 H -7.6062 3.0636 1.3373 H 1 UNL1111111111 0.1598 80 H -8.1553 3.1450 -0.3451 H 1 UNL1111111111 0.1618 81 H -7.1393 -0.5923 0.3059 H 1 UNL1111111111 0.1576 82 H 4.7830 -1.9407 0.5782 H 1 UNL1111111111 0.1502 83 H -5.7278 2.1492 0.6342 H 1 UNL1111111111 0.1491 84 H 4.0007 0.8281 -0.5754 H 1 UNL1111111111 0.1553 85 H -4.8103 -0.6295 -0.3879 H 1 UNL1111111111 0.1549 86 H 2.1899 -2.7715 0.2519 H 1 UNL1111111111 0.1589 87 H 3.2031 -2.5488 -1.1860 H 1 UNL1111111111 0.1556 88 H 1.4617 -2.3066 -1.2964 H 1 UNL1111111111 0.1605 89 H 1.6605 1.1556 0.2515 H 1 UNL1111111111 0.1533 90 H -2.4808 -0.8990 0.2596 H 1 UNL1111111111 0.1529 91 H -2.3323 2.6720 -0.9940 H 1 UNL1111111111 0.1589 92 H -4.0874 2.8011 -1.0567 H 1 UNL1111111111 0.1566 93 H -3.2420 3.0212 0.4864 H 1 UNL1111111111 0.1590 94 H -0.1128 -1.3744 0.0022 H 1 UNL1111111111 0.1490 95 H -0.7404 1.6595 0.0673 H 1 UNL1111111111 0.1487 @BOND 1 1 9 1 2 1 71 1 3 2 15 2 4 3 19 2 5 4 6 1 6 4 7 1 7 4 11 1 8 4 12 1 9 5 8 1 10 5 10 1 11 5 16 1 12 5 17 1 13 6 9 1 14 6 44 1 15 6 45 1 16 7 13 2 17 7 20 1 18 8 14 1 19 8 46 1 20 8 47 1 21 9 15 1 22 9 48 1 23 10 18 2 24 10 22 1 25 11 49 1 26 11 50 1 27 11 51 1 28 12 52 1 29 12 53 1 30 12 54 1 31 13 15 1 32 13 21 1 33 14 19 1 34 14 55 1 35 14 56 1 36 16 57 1 37 16 58 1 38 16 59 1 39 17 60 1 40 17 61 1 41 17 62 1 42 18 19 1 43 18 23 1 44 20 24 2 45 20 63 1 46 21 64 1 47 21 65 1 48 21 66 1 49 22 25 2 50 22 67 1 51 23 68 1 52 23 69 1 53 23 70 1 54 24 26 1 55 24 72 1 56 25 27 1 57 25 73 1 58 26 28 1 59 26 29 2 60 27 30 1 61 27 31 2 62 28 74 1 63 28 75 1 64 28 76 1 65 29 32 1 66 29 77 1 67 30 78 1 68 30 79 1 69 30 80 1 70 31 33 1 71 31 81 1 72 32 34 2 73 32 82 1 74 33 35 2 75 33 83 1 76 34 36 1 77 34 84 1 78 35 37 1 79 35 85 1 80 36 38 1 81 36 39 2 82 37 40 2 83 37 41 1 84 38 86 1 85 38 87 1 86 38 88 1 87 39 42 1 88 39 89 1 89 40 43 1 90 40 90 1 91 41 91 1 92 41 92 1 93 41 93 1 94 42 43 2 95 42 94 1 96 43 95 1