@MOLECULE ircinialactam a 71 72 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.9421 1.7348 1.1682 O.3 1 UNL1111111111 -0.3651 2 O 3.0276 1.8133 0.8175 O.2 1 UNL1111111111 -0.5030 3 O -2.4352 2.7004 -1.8882 O.2 1 UNL1111111111 -0.4157 4 O 5.6429 -0.7580 0.5950 O.3 1 UNL1111111111 -0.5369 5 O -3.1769 3.0800 2.7935 O.2 1 UNL1111111111 -0.4007 6 O 7.2966 0.3933 1.5491 O.2 1 UNL1111111111 -0.5062 7 N 4.6443 1.3849 -0.7608 N.am 1 UNL1111111111 -0.5089 8 C -4.9015 -1.7174 -0.6701 C.3 1 UNL1111111111 -0.2813 9 C -5.3638 -0.2857 -0.3468 C.3 1 UNL1111111111 -0.0826 10 C -3.5711 -2.0385 0.0221 C.3 1 UNL1111111111 -0.2572 11 C -3.1522 -3.4825 -0.2857 C.3 1 UNL1111111111 -0.2936 12 C -1.8479 -3.8259 0.3771 C.2 1 UNL1111111111 0.0307 13 C -6.7548 -0.0208 -0.9405 C.3 1 UNL1111111111 -0.4489 14 C 0.9872 0.9921 -1.3118 C.3 1 UNL1111111111 -0.2564 15 C 2.4595 0.9597 -1.4195 C.2 1 UNL1111111111 -0.0761 16 C -4.3932 0.6910 -0.9327 C.2 1 UNL1111111111 -0.1374 17 C 0.5387 -4.5902 0.2148 C.3 1 UNL1111111111 -0.2543 18 C 1.6492 -3.6716 -0.3293 C.3 1 UNL1111111111 -0.2837 19 C 0.5016 0.0370 -0.2013 C.3 1 UNL1111111111 -0.2522 20 C -0.7913 -4.2091 -0.3488 C.2 1 UNL1111111111 -0.2207 21 C 4.7046 0.7050 -2.0760 C.3 1 UNL1111111111 -0.0783 22 C 1.4562 -2.2627 0.1625 C.2 1 UNL1111111111 0.0424 23 C 3.2391 0.5623 -2.4395 C.2 1 UNL1111111111 -0.1698 24 C 3.3247 1.4150 -0.2801 C.2 1 UNL1111111111 0.5821 25 C 0.7725 -1.3807 -0.5774 C.2 1 UNL1111111111 -0.2257 26 C -1.8365 -3.7031 1.8639 C.3 1 UNL1111111111 -0.4502 27 C -3.7542 1.6059 -0.2032 C.2 1 UNL1111111111 0.0864 28 C 5.8067 1.5799 0.0627 C.3 1 UNL1111111111 -0.1151 29 C 2.0614 -1.9715 1.4932 C.3 1 UNL1111111111 -0.4541 30 C -2.7749 2.6329 -0.5995 C.2 1 UNL1111111111 0.2529 31 C -2.3859 3.3486 0.4837 C.2 1 UNL1111111111 -0.2884 32 C -3.1267 2.8050 1.6358 C.2 1 UNL1111111111 0.5914 33 C 6.3430 0.3776 0.8150 C.2 1 UNL1111111111 0.6023 34 C -1.4113 4.4352 0.6250 C.3 1 UNL1111111111 -0.3983 35 H -5.6792 -2.4339 -0.3405 H 1 UNL1111111111 0.1393 36 H -4.8079 -1.8570 -1.7623 H 1 UNL1111111111 0.1366 37 H -5.4181 -0.1649 0.7657 H 1 UNL1111111111 0.1635 38 H -2.7789 -1.3396 -0.3084 H 1 UNL1111111111 0.1467 39 H -3.6645 -1.8872 1.1135 H 1 UNL1111111111 0.1473 40 H -3.9378 -4.1865 0.0583 H 1 UNL1111111111 0.1453 41 H -3.0898 -3.6243 -1.3826 H 1 UNL1111111111 0.1400 42 H -7.4961 -0.7109 -0.5272 H 1 UNL1111111111 0.1472 43 H -7.0913 0.9969 -0.7123 H 1 UNL1111111111 0.1516 44 H -6.7654 -0.1364 -2.0284 H 1 UNL1111111111 0.1430 45 H 0.6475 2.0243 -1.0770 H 1 UNL1111111111 0.1517 46 H 0.5112 0.7190 -2.2754 H 1 UNL1111111111 0.1500 47 H -4.2198 0.6150 -2.0083 H 1 UNL1111111111 0.1706 48 H 0.7631 -5.6435 -0.0475 H 1 UNL1111111111 0.1375 49 H 0.5471 -4.5535 1.3224 H 1 UNL1111111111 0.1445 50 H 1.6564 -3.7087 -1.4357 H 1 UNL1111111111 0.1405 51 H 2.6368 -4.0610 -0.0164 H 1 UNL1111111111 0.1403 52 H 0.9816 0.3192 0.7609 H 1 UNL1111111111 0.1663 53 H -0.5856 0.1766 -0.0334 H 1 UNL1111111111 0.1498 54 H 5.2014 -0.2861 -1.9957 H 1 UNL1111111111 0.1652 55 H 5.2596 1.3285 -2.8052 H 1 UNL1111111111 0.1537 56 H -0.8420 -4.2570 -1.4349 H 1 UNL1111111111 0.1413 57 H 2.9461 0.1920 -3.4009 H 1 UNL1111111111 0.1636 58 H 0.3491 -1.6735 -1.5354 H 1 UNL1111111111 0.1440 59 H -1.6324 -2.6616 2.1607 H 1 UNL1111111111 0.1656 60 H -1.0616 -4.3252 2.3318 H 1 UNL1111111111 0.1495 61 H -2.7962 -3.9951 2.3098 H 1 UNL1111111111 0.1518 62 H 5.5570 2.3634 0.8393 H 1 UNL1111111111 0.2049 63 H 6.6462 2.0000 -0.5508 H 1 UNL1111111111 0.1759 64 H 1.6316 -2.6193 2.2712 H 1 UNL1111111111 0.1566 65 H 3.1468 -2.1236 1.4835 H 1 UNL1111111111 0.1509 66 H 1.9069 -0.9320 1.8184 H 1 UNL1111111111 0.1632 67 H -0.5608 4.1289 1.2640 H 1 UNL1111111111 0.1777 68 H -0.9893 4.7669 -0.3323 H 1 UNL1111111111 0.1392 69 H -1.8489 5.3238 1.1134 H 1 UNL1111111111 0.1665 70 H -1.7919 3.4434 -2.0557 H 1 UNL1111111111 0.3362 71 H 5.9637 -1.5219 1.1431 H 1 UNL1111111111 0.3551 @BOND 1 1 27 1 2 1 32 1 3 2 24 2 4 3 30 1 5 3 70 1 6 4 33 1 7 4 71 1 8 5 32 2 9 6 33 2 10 7 21 1 11 7 24 am 12 7 28 1 13 8 9 1 14 8 10 1 15 8 35 1 16 8 36 1 17 9 13 1 18 9 16 1 19 9 37 1 20 10 11 1 21 10 38 1 22 10 39 1 23 11 12 1 24 11 40 1 25 11 41 1 26 12 20 2 27 12 26 1 28 13 42 1 29 13 43 1 30 13 44 1 31 14 15 1 32 14 19 1 33 14 45 1 34 14 46 1 35 15 23 2 36 15 24 1 37 16 27 2 38 16 47 1 39 17 18 1 40 17 20 1 41 17 48 1 42 17 49 1 43 18 22 1 44 18 50 1 45 18 51 1 46 19 25 1 47 19 52 1 48 19 53 1 49 20 56 1 50 21 23 1 51 21 54 1 52 21 55 1 53 22 25 2 54 22 29 1 55 23 57 1 56 25 58 1 57 26 59 1 58 26 60 1 59 26 61 1 60 27 30 1 61 28 33 1 62 28 62 1 63 28 63 1 64 29 64 1 65 29 65 1 66 29 66 1 67 30 31 2 68 31 32 1 69 31 34 1 70 34 67 1 71 34 68 1 72 34 69 1