@MOLECULE neo-irietetraol 60 62 0 0 0 SMALL GASTEIGER @ATOM 1 BR -5.2531 1.3190 -0.0538 Br 1 UNL1111111111 -0.1478 2 BR 5.8899 -0.2593 0.0865 Br 1 UNL1111111111 -0.1586 3 O 0.6806 0.4893 1.5328 O.3 1 UNL1111111111 -0.6149 4 O -1.5322 -1.0056 1.7306 O.3 1 UNL1111111111 -0.5985 5 O 2.0318 2.6574 0.9870 O.3 1 UNL1111111111 -0.5883 6 O -2.3514 -2.6127 -1.4122 O.3 1 UNL1111111111 -0.5628 7 C 1.7908 0.6880 -0.5724 C.3 1 UNL1111111111 -0.0602 8 C 0.4138 0.4788 0.1398 C.3 1 UNL1111111111 0.3372 9 C -1.6610 -1.0437 0.3121 C.3 1 UNL1111111111 0.2449 10 C -2.5792 0.1274 -0.1572 C.3 1 UNL1111111111 0.0136 11 C -0.2237 -0.8886 -0.1995 C.3 1 UNL1111111111 -0.3805 12 C 2.9266 -0.3532 -0.2219 C.3 1 UNL1111111111 0.0932 13 C -0.5437 1.6535 -0.1515 C.3 1 UNL1111111111 -0.3388 14 C -1.9525 1.4237 0.3973 C.3 1 UNL1111111111 -0.2827 15 C 2.4320 2.0830 -0.2245 C.3 1 UNL1111111111 0.1680 16 C -2.2464 -2.4613 -0.0121 C.3 1 UNL1111111111 0.2711 17 C -3.9726 -0.1040 0.4611 C.3 1 UNL1111111111 -0.0855 18 C 4.1958 0.4495 -0.6284 C.3 1 UNL1111111111 -0.0873 19 C 3.9641 1.8753 -0.1638 C.3 1 UNL1111111111 -0.3558 20 C 1.5524 0.6967 -2.0942 C.3 1 UNL1111111111 -0.4637 21 C -3.6873 -2.5972 0.5076 C.3 1 UNL1111111111 -0.3057 22 C -4.5772 -1.4399 0.0505 C.3 1 UNL1111111111 -0.2926 23 C -2.6541 0.1897 -1.6844 C.3 1 UNL1111111111 -0.4534 24 C 2.8692 -1.6509 -1.0360 C.3 1 UNL1111111111 -0.4710 25 C 2.9456 -0.7171 1.2614 C.3 1 UNL1111111111 -0.4569 26 C -1.3674 -3.5719 0.5669 C.3 1 UNL1111111111 -0.5059 27 H -0.2043 -1.0649 -1.2891 H 1 UNL1111111111 0.1597 28 H 0.4101 -1.6730 0.2711 H 1 UNL1111111111 0.1774 29 H -0.5936 1.8561 -1.2361 H 1 UNL1111111111 0.1496 30 H -0.1267 2.5798 0.3048 H 1 UNL1111111111 0.1819 31 H -1.9237 1.3937 1.5040 H 1 UNL1111111111 0.1476 32 H -2.5793 2.3000 0.1403 H 1 UNL1111111111 0.1544 33 H 2.1495 2.8592 -0.9681 H 1 UNL1111111111 0.1312 34 H -3.9316 -0.0070 1.5671 H 1 UNL1111111111 0.1436 35 H 4.3535 0.3975 -1.7251 H 1 UNL1111111111 0.1476 36 H 4.5024 2.6163 -0.7743 H 1 UNL1111111111 0.1527 37 H 4.3044 2.0537 0.8776 H 1 UNL1111111111 0.1860 38 H 2.4848 0.8619 -2.6473 H 1 UNL1111111111 0.1516 39 H 1.1285 -0.2460 -2.4545 H 1 UNL1111111111 0.1494 40 H 0.8654 1.4968 -2.3974 H 1 UNL1111111111 0.1522 41 H -3.6848 -2.6851 1.6093 H 1 UNL1111111111 0.1449 42 H -4.1121 -3.5516 0.1286 H 1 UNL1111111111 0.1661 43 H -4.7041 -1.4955 -1.0541 H 1 UNL1111111111 0.1754 44 H -5.5958 -1.5662 0.4694 H 1 UNL1111111111 0.1548 45 H -3.2211 -0.6538 -2.1036 H 1 UNL1111111111 0.1706 46 H -3.1353 1.1122 -2.0299 H 1 UNL1111111111 0.1569 47 H -1.6629 0.1577 -2.1482 H 1 UNL1111111111 0.1488 48 H 2.9822 -1.4835 -2.1112 H 1 UNL1111111111 0.1449 49 H 3.6801 -2.3297 -0.7362 H 1 UNL1111111111 0.1591 50 H 1.9339 -2.1933 -0.8764 H 1 UNL1111111111 0.1438 51 H 3.0183 0.1757 1.8970 H 1 UNL1111111111 0.1652 52 H 2.0322 -1.2448 1.5646 H 1 UNL1111111111 0.1625 53 H 3.7784 -1.3783 1.5219 H 1 UNL1111111111 0.1501 54 H -0.1018 0.1438 2.0223 H 1 UNL1111111111 0.3623 55 H -2.3946 -1.0006 2.1838 H 1 UNL1111111111 0.3275 56 H -0.4104 -3.6588 0.0418 H 1 UNL1111111111 0.1510 57 H -1.1382 -3.3856 1.6261 H 1 UNL1111111111 0.1773 58 H -1.8617 -4.5480 0.4957 H 1 UNL1111111111 0.1602 59 H 1.6534 1.9794 1.5970 H 1 UNL1111111111 0.3597 60 H -1.4883 -2.8199 -1.8165 H 1 UNL1111111111 0.3166 @BOND 1 1 17 1 2 2 18 1 3 3 8 1 4 3 54 1 5 4 9 1 6 4 55 1 7 5 15 1 8 5 59 1 9 6 16 1 10 6 60 1 11 7 8 1 12 7 12 1 13 7 15 1 14 7 20 1 15 8 11 1 16 8 13 1 17 9 10 1 18 9 11 1 19 9 16 1 20 10 14 1 21 10 17 1 22 10 23 1 23 11 27 1 24 11 28 1 25 12 18 1 26 12 24 1 27 12 25 1 28 13 14 1 29 13 29 1 30 13 30 1 31 14 31 1 32 14 32 1 33 15 19 1 34 15 33 1 35 16 21 1 36 16 26 1 37 17 22 1 38 17 34 1 39 18 19 1 40 18 35 1 41 19 36 1 42 19 37 1 43 20 38 1 44 20 39 1 45 20 40 1 46 21 22 1 47 21 41 1 48 21 42 1 49 22 43 1 50 22 44 1 51 23 45 1 52 23 46 1 53 23 47 1 54 24 48 1 55 24 49 1 56 24 50 1 57 25 51 1 58 25 52 1 59 25 53 1 60 26 56 1 61 26 57 1 62 26 58 1