@MOLECULE icomucret 55 54 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2890 2.9596 -0.1651 O.3 1 UNL1111111111 -0.6040 2 O 1.3136 2.8903 -0.7602 O.3 1 UNL1111111111 -0.5690 3 O 0.8830 2.5250 1.3879 O.2 1 UNL1111111111 -0.5911 4 C -3.8373 0.2115 -0.4807 C.3 1 UNL1111111111 -0.2675 5 C -3.2379 1.5945 -0.2066 C.3 1 UNL1111111111 -0.3051 6 C -3.2818 -0.9071 0.4111 C.3 1 UNL1111111111 -0.2717 7 C -1.7057 1.5935 -0.2804 C.3 1 UNL1111111111 0.1583 8 C -3.5006 -0.6369 1.9042 C.3 1 UNL1111111111 -0.2449 9 C -2.9823 -1.8038 2.7457 C.3 1 UNL1111111111 -0.4388 10 C -1.1984 1.1249 -1.6124 C.2 1 UNL1111111111 -0.1993 11 C -0.4920 -0.0069 -1.7136 C.2 1 UNL1111111111 -0.1498 12 C 3.3524 0.7256 0.3858 C.3 1 UNL1111111111 -0.2450 13 C 2.9170 -0.0497 1.6384 C.3 1 UNL1111111111 -0.2782 14 C 3.1508 2.2365 0.5580 C.3 1 UNL1111111111 -0.3479 15 C 3.1631 -1.5096 1.4355 C.2 1 UNL1111111111 -0.1892 16 C 0.0057 -0.5469 -2.9678 C.2 1 UNL1111111111 -0.1712 17 C 0.7513 -2.1568 1.1434 C.3 1 UNL1111111111 -0.2821 18 C 2.2198 -2.4310 1.2172 C.2 1 UNL1111111111 -0.1408 19 C 1.3911 -2.3233 -1.8523 C.3 1 UNL1111111111 -0.2959 20 C 0.8348 -1.5990 -3.0396 C.2 1 UNL1111111111 -0.1273 21 C 0.0644 -3.0535 0.1595 C.2 1 UNL1111111111 -0.1810 22 C 0.3305 -3.1120 -1.1494 C.2 1 UNL1111111111 -0.1325 23 C 1.6906 2.5546 0.4819 C.2 1 UNL1111111111 0.6751 24 H -3.6631 -0.0591 -1.5423 H 1 UNL1111111111 0.1407 25 H -4.9369 0.2657 -0.3626 H 1 UNL1111111111 0.1350 26 H -3.5544 1.9666 0.7865 H 1 UNL1111111111 0.1475 27 H -3.6369 2.3305 -0.9328 H 1 UNL1111111111 0.1539 28 H -2.2044 -1.0586 0.2076 H 1 UNL1111111111 0.1395 29 H -3.7651 -1.8637 0.1319 H 1 UNL1111111111 0.1339 30 H -1.2644 1.0223 0.5688 H 1 UNL1111111111 0.1270 31 H -2.9881 0.2974 2.2031 H 1 UNL1111111111 0.1375 32 H -4.5747 -0.4694 2.1054 H 1 UNL1111111111 0.1309 33 H -3.5105 -2.7337 2.5099 H 1 UNL1111111111 0.1388 34 H -3.1168 -1.6116 3.8156 H 1 UNL1111111111 0.1388 35 H -1.9140 -1.9775 2.5731 H 1 UNL1111111111 0.1414 36 H -1.4435 1.7634 -2.4562 H 1 UNL1111111111 0.1636 37 H -0.8638 3.1003 0.7194 H 1 UNL1111111111 0.3552 38 H -0.2655 -0.6030 -0.8234 H 1 UNL1111111111 0.1565 39 H 2.7922 0.3638 -0.5007 H 1 UNL1111111111 0.1531 40 H 4.4176 0.5178 0.1662 H 1 UNL1111111111 0.1456 41 H 1.8544 0.1695 1.8737 H 1 UNL1111111111 0.1618 42 H 3.4787 0.3069 2.5262 H 1 UNL1111111111 0.1483 43 H 3.7073 2.7872 -0.2316 H 1 UNL1111111111 0.1778 44 H 3.5621 2.5813 1.5295 H 1 UNL1111111111 0.1754 45 H 4.2150 -1.7936 1.4761 H 1 UNL1111111111 0.1407 46 H -0.3415 -0.0490 -3.8753 H 1 UNL1111111111 0.1515 47 H 0.3145 -2.2829 2.1605 H 1 UNL1111111111 0.1568 48 H 0.5505 -1.0917 0.8830 H 1 UNL1111111111 0.1589 49 H 2.4836 -3.4811 1.0828 H 1 UNL1111111111 0.1458 50 H 2.2082 -3.0132 -2.1589 H 1 UNL1111111111 0.1508 51 H 1.8858 -1.5990 -1.1649 H 1 UNL1111111111 0.1678 52 H 1.1664 -1.9825 -4.0034 H 1 UNL1111111111 0.1398 53 H -0.7165 -3.6794 0.5921 H 1 UNL1111111111 0.1448 54 H -0.2346 -3.7755 -1.8057 H 1 UNL1111111111 0.1449 55 H 0.2969 3.0144 -0.8331 H 1 UNL1111111111 0.3949 @BOND 1 1 7 1 2 1 37 1 3 2 23 1 4 2 55 1 5 3 23 2 6 4 5 1 7 4 6 1 8 4 24 1 9 4 25 1 10 5 7 1 11 5 26 1 12 5 27 1 13 6 8 1 14 6 28 1 15 6 29 1 16 7 10 1 17 7 30 1 18 8 9 1 19 8 31 1 20 8 32 1 21 9 33 1 22 9 34 1 23 9 35 1 24 10 11 2 25 10 36 1 26 11 16 1 27 11 38 1 28 12 13 1 29 12 14 1 30 12 39 1 31 12 40 1 32 13 15 1 33 13 41 1 34 13 42 1 35 14 23 1 36 14 43 1 37 14 44 1 38 15 18 2 39 15 45 1 40 16 20 2 41 16 46 1 42 17 18 1 43 17 21 1 44 17 47 1 45 17 48 1 46 18 49 1 47 19 20 1 48 19 22 1 49 19 50 1 50 19 51 1 51 20 52 1 52 21 22 2 53 21 53 1 54 22 54 1