@MOLECULE myxochelin b 54 55 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5772 0.4379 -1.7099 O.2 1 UNL1111111111 -0.5136 2 O 0.2381 -2.4991 -1.7642 O.2 1 UNL1111111111 -0.5509 3 O 0.0193 0.5943 1.6851 O.3 1 UNL1111111111 -0.4736 4 O 2.2736 1.9444 2.2963 O.3 1 UNL1111111111 -0.4923 5 O 1.9889 -0.4438 -2.0964 O.3 1 UNL1111111111 -0.4181 6 O 4.2465 0.6152 -1.2814 O.3 1 UNL1111111111 -0.4205 7 N -2.5010 1.2194 0.2161 N.am 1 UNL1111111111 -0.6066 8 N -0.3121 -2.8410 0.4221 N.am 1 UNL1111111111 -0.5755 9 N -6.1792 0.8578 -0.3500 N.3 1 UNL1111111111 -0.6456 10 C -3.7616 0.4967 0.0095 C.3 1 UNL1111111111 0.0905 11 C -4.0063 -0.4963 1.1607 C.3 1 UNL1111111111 -0.3099 12 C -2.8869 -1.5364 1.2925 C.3 1 UNL1111111111 -0.2661 13 C -2.7261 -2.3549 0.0091 C.3 1 UNL1111111111 -0.3162 14 C -4.9045 1.5521 -0.0650 C.3 1 UNL1111111111 -0.1444 15 C -1.6234 -3.4191 0.1162 C.3 1 UNL1111111111 -0.0602 16 C -1.4546 1.0629 -0.6765 C.2 1 UNL1111111111 0.6023 17 C -0.2226 1.8163 -0.3191 C.ar 1 UNL1111111111 -0.1767 18 C 0.5245 -2.3916 -0.5815 C.2 1 UNL1111111111 0.6076 19 C 0.4909 1.5496 0.8427 C.ar 1 UNL1111111111 0.2190 20 C 1.8251 -1.8394 -0.1335 C.ar 1 UNL1111111111 -0.2725 21 C 0.2354 2.7988 -1.2007 C.ar 1 UNL1111111111 -0.0818 22 C 1.6646 2.2783 1.1212 C.ar 1 UNL1111111111 0.1387 23 C 1.3805 3.5293 -0.9052 C.ar 1 UNL1111111111 -0.1464 24 C 2.4635 -0.8862 -0.9281 C.ar 1 UNL1111111111 0.2897 25 C 2.4379 -2.2894 1.0476 C.ar 1 UNL1111111111 -0.1101 26 C 2.1096 3.2699 0.2603 C.ar 1 UNL1111111111 -0.2041 27 C 3.6961 -0.3335 -0.4804 C.ar 1 UNL1111111111 0.1615 28 C 3.6425 -1.7544 1.4594 C.ar 1 UNL1111111111 -0.1733 29 C 4.2803 -0.7625 0.6967 C.ar 1 UNL1111111111 -0.2320 30 H -3.7153 -0.0555 -0.9740 H 1 UNL1111111111 0.1703 31 H -4.1256 0.0528 2.1122 H 1 UNL1111111111 0.1386 32 H -4.9818 -0.9967 0.9941 H 1 UNL1111111111 0.1688 33 H -1.9363 -1.0192 1.5379 H 1 UNL1111111111 0.1451 34 H -3.0989 -2.1994 2.1467 H 1 UNL1111111111 0.1288 35 H -3.6821 -2.8378 -0.2616 H 1 UNL1111111111 0.1425 36 H -2.4743 -1.6829 -0.8429 H 1 UNL1111111111 0.1811 37 H -5.0033 2.0745 0.9103 H 1 UNL1111111111 0.1421 38 H -4.6469 2.3223 -0.8234 H 1 UNL1111111111 0.1257 39 H -1.8599 -4.1576 0.9144 H 1 UNL1111111111 0.1306 40 H -1.5562 -3.9832 -0.8459 H 1 UNL1111111111 0.1643 41 H -2.3230 1.5785 1.1438 H 1 UNL1111111111 0.3152 42 H -0.2007 -2.4631 1.3513 H 1 UNL1111111111 0.3052 43 H -6.9527 1.5032 -0.3838 H 1 UNL1111111111 0.2488 44 H -6.1388 0.3530 -1.2212 H 1 UNL1111111111 0.2492 45 H -0.3201 2.9919 -2.1242 H 1 UNL1111111111 0.1739 46 H 1.7285 4.3007 -1.5889 H 1 UNL1111111111 0.1583 47 H 1.9727 -3.0886 1.6287 H 1 UNL1111111111 0.1572 48 H 3.0119 3.8344 0.4787 H 1 UNL1111111111 0.1565 49 H 4.1100 -2.0946 2.3795 H 1 UNL1111111111 0.1519 50 H 5.2288 -0.3523 1.0276 H 1 UNL1111111111 0.1526 51 H 0.6725 0.4254 2.4192 H 1 UNL1111111111 0.3519 52 H 3.1587 2.3686 2.3851 H 1 UNL1111111111 0.3372 53 H 1.1401 -0.9361 -2.3610 H 1 UNL1111111111 0.3769 54 H 5.1207 0.9129 -0.9264 H 1 UNL1111111111 0.3086 @BOND 1 1 16 2 2 2 18 2 3 3 19 1 4 3 51 1 5 4 22 1 6 4 52 1 7 5 24 1 8 5 53 1 9 6 27 1 10 6 54 1 11 7 10 1 12 7 16 am 13 7 41 1 14 8 15 1 15 8 18 am 16 8 42 1 17 9 14 1 18 9 43 1 19 9 44 1 20 10 11 1 21 10 14 1 22 10 30 1 23 11 12 1 24 11 31 1 25 11 32 1 26 12 13 1 27 12 33 1 28 12 34 1 29 13 15 1 30 13 35 1 31 13 36 1 32 14 37 1 33 14 38 1 34 15 39 1 35 15 40 1 36 16 17 1 37 17 19 ar 38 17 21 ar 39 18 20 1 40 19 22 ar 41 20 24 ar 42 20 25 ar 43 21 23 ar 44 21 45 1 45 22 26 ar 46 23 26 ar 47 23 46 1 48 24 27 ar 49 25 28 ar 50 25 47 1 51 26 48 1 52 27 29 ar 53 28 29 ar 54 28 49 1 55 29 50 1