@MOLECULE xiamycin a 52 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.8590 2.0729 -0.4498 O.3 1 UNL1111111111 -0.5663 2 O -4.0866 -0.8139 -2.0160 O.3 1 UNL1111111111 -0.5860 3 O -5.3740 -1.4664 -0.3286 O.2 1 UNL1111111111 -0.5031 4 N 4.1172 -1.7610 -0.1974 N.ar 1 UNL1111111111 -0.4444 5 C -2.1484 -0.4143 0.0598 C.3 1 UNL1111111111 -0.1379 6 C -1.0302 0.5222 0.5919 C.3 1 UNL1111111111 0.0950 7 C -3.5792 0.1743 0.0854 C.3 1 UNL1111111111 -0.0213 8 C -1.1216 1.8592 -0.1845 C.3 1 UNL1111111111 -0.2881 9 C -3.5638 1.5358 -0.6571 C.3 1 UNL1111111111 0.1489 10 C -2.0680 -1.7641 0.7793 C.3 1 UNL1111111111 -0.2774 11 C -2.5109 2.4895 -0.0875 C.3 1 UNL1111111111 -0.3273 12 C 0.3088 -0.1567 0.3414 C.ar 1 UNL1111111111 -0.0941 13 C -0.7786 -2.4713 0.3563 C.3 1 UNL1111111111 -0.2834 14 C -1.0808 0.7966 2.1037 C.3 1 UNL1111111111 -0.4559 15 C 0.4113 -1.5606 0.2682 C.ar 1 UNL1111111111 0.0725 16 C -4.2125 0.3028 1.4674 C.3 1 UNL1111111111 -0.4386 17 C -4.4681 -0.7749 -0.7057 C.2 1 UNL1111111111 0.6318 18 C 1.4553 0.6333 0.2499 C.ar 1 UNL1111111111 -0.1075 19 C 1.6454 -2.1883 0.0852 C.ar 1 UNL1111111111 -0.2843 20 C 2.6918 0.0365 0.0628 C.ar 1 UNL1111111111 -0.1081 21 C 2.7782 -1.3893 -0.0188 C.ar 1 UNL1111111111 0.1745 22 C 4.0367 0.5452 -0.0786 C.ar 1 UNL1111111111 -0.0861 23 C 4.8926 -0.5940 -0.2399 C.ar 1 UNL1111111111 0.1659 24 C 4.5846 1.8205 -0.0870 C.ar 1 UNL1111111111 -0.0918 25 C 6.2699 -0.4589 -0.4068 C.ar 1 UNL1111111111 -0.2419 26 C 5.9598 1.9544 -0.2551 C.ar 1 UNL1111111111 -0.2077 27 C 6.7858 0.8322 -0.4116 C.ar 1 UNL1111111111 -0.0926 28 H -1.9027 -0.5901 -1.0285 H 1 UNL1111111111 0.1662 29 H -0.8544 1.6849 -1.2453 H 1 UNL1111111111 0.1487 30 H -0.3731 2.5768 0.2021 H 1 UNL1111111111 0.1429 31 H -3.4159 1.3887 -1.7527 H 1 UNL1111111111 0.1358 32 H -2.9429 -2.3988 0.5417 H 1 UNL1111111111 0.1468 33 H -2.0960 -1.6263 1.8766 H 1 UNL1111111111 0.1499 34 H -2.7581 2.7432 0.9615 H 1 UNL1111111111 0.1586 35 H -2.5335 3.4500 -0.6342 H 1 UNL1111111111 0.1384 36 H -0.9293 -2.9532 -0.6360 H 1 UNL1111111111 0.1574 37 H -0.5671 -3.3044 1.0596 H 1 UNL1111111111 0.1526 38 H -2.0001 1.3097 2.4016 H 1 UNL1111111111 0.1485 39 H -0.2384 1.4268 2.4133 H 1 UNL1111111111 0.1477 40 H -1.0125 -0.1322 2.6821 H 1 UNL1111111111 0.1524 41 H -3.7001 1.0453 2.0881 H 1 UNL1111111111 0.1539 42 H -4.2196 -0.6519 2.0060 H 1 UNL1111111111 0.1551 43 H -5.2619 0.6336 1.3858 H 1 UNL1111111111 0.1765 44 H 1.4010 1.7178 0.3330 H 1 UNL1111111111 0.1566 45 H 1.7191 -3.2685 0.0280 H 1 UNL1111111111 0.1634 46 H -4.9822 2.8916 -0.9642 H 1 UNL1111111111 0.3168 47 H -4.6452 -1.4054 -2.5721 H 1 UNL1111111111 0.3547 48 H 4.4554 -2.6882 -0.2947 H 1 UNL1111111111 0.3208 49 H 3.9477 2.6933 0.0347 H 1 UNL1111111111 0.1530 50 H 6.9122 -1.3231 -0.5279 H 1 UNL1111111111 0.1600 51 H 6.4057 2.9462 -0.2653 H 1 UNL1111111111 0.1512 52 H 7.8580 0.9782 -0.5401 H 1 UNL1111111111 0.1476 @BOND 1 1 9 1 2 1 46 1 3 2 17 1 4 2 47 1 5 3 17 2 6 4 21 ar 7 4 23 ar 8 4 48 1 9 5 6 1 10 5 7 1 11 5 10 1 12 5 28 1 13 6 8 1 14 6 12 1 15 6 14 1 16 7 9 1 17 7 16 1 18 7 17 1 19 8 11 1 20 8 29 1 21 8 30 1 22 9 11 1 23 9 31 1 24 10 13 1 25 10 32 1 26 10 33 1 27 11 34 1 28 11 35 1 29 12 15 ar 30 12 18 ar 31 13 15 1 32 13 36 1 33 13 37 1 34 14 38 1 35 14 39 1 36 14 40 1 37 15 19 ar 38 16 41 1 39 16 42 1 40 16 43 1 41 18 20 ar 42 18 44 1 43 19 21 ar 44 19 45 1 45 20 21 ar 46 20 22 ar 47 22 23 ar 48 22 24 ar 49 23 25 ar 50 24 26 ar 51 24 49 1 52 25 27 ar 53 25 50 1 54 26 27 ar 55 26 51 1 56 27 52 1