@MOLECULE crotmarine 44 47 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4908 0.6775 0.6678 O.3 1 UNL1111111111 -0.3217 2 O 2.8058 -0.0944 -1.7227 O.3 1 UNL1111111111 -0.3272 3 O -0.3779 3.0119 -0.1557 O.3 1 UNL1111111111 -0.4661 4 O 7.1824 -0.8195 -0.4023 O.3 1 UNL1111111111 -0.4692 5 C 1.0636 0.6711 -0.1858 C.3 1 UNL1111111111 -0.1246 6 C -0.4148 0.6823 0.0343 C.ar 1 UNL1111111111 -0.1785 7 C 1.8103 0.0691 1.0199 C.3 1 UNL1111111111 -0.2569 8 C -2.4858 -0.4627 0.4416 C.ar 1 UNL1111111111 -0.1876 9 C 1.4097 -0.1451 -1.4365 C.3 1 UNL1111111111 -0.0463 10 C -3.4906 -1.5391 0.6830 C.3 1 UNL1111111111 -0.2931 11 C -4.8223 -0.7396 0.7784 C.3 1 UNL1111111111 0.0830 12 C -1.1244 -0.5117 0.2381 C.ar 1 UNL1111111111 -0.0575 13 C -3.1549 0.7804 0.4457 C.ar 1 UNL1111111111 0.2886 14 C 3.2410 -0.1777 0.6740 C.ar 1 UNL1111111111 -0.1900 15 C -1.1202 1.8948 0.0459 C.ar 1 UNL1111111111 0.3299 16 C 3.6440 -0.2529 -0.6698 C.ar 1 UNL1111111111 0.2959 17 C -2.5064 1.9851 0.2500 C.ar 1 UNL1111111111 -0.4019 18 C -5.7621 -1.0807 -0.3423 C.2 1 UNL1111111111 0.0305 19 C 4.2044 -0.3298 1.6675 C.ar 1 UNL1111111111 -0.0419 20 C 4.9755 -0.4641 -1.0351 C.ar 1 UNL1111111111 -0.3503 21 C 5.5423 -0.5499 1.3471 C.ar 1 UNL1111111111 -0.3713 22 C -5.5476 -0.3439 -1.6165 C.3 1 UNL1111111111 -0.4507 23 C 5.9014 -0.6093 -0.0033 C.ar 1 UNL1111111111 0.3365 24 C -6.7126 -2.0023 -0.1759 C.2 1 UNL1111111111 -0.3699 25 H 1.4457 1.7179 -0.3399 H 1 UNL1111111111 0.1810 26 H 1.3309 -0.8768 1.3462 H 1 UNL1111111111 0.1486 27 H 1.7232 0.7573 1.8858 H 1 UNL1111111111 0.1554 28 H 1.1254 -1.2067 -1.3444 H 1 UNL1111111111 0.1301 29 H 0.9738 0.2863 -2.3568 H 1 UNL1111111111 0.1510 30 H -3.5144 -2.2830 -0.1340 H 1 UNL1111111111 0.1658 31 H -3.2876 -2.1015 1.6109 H 1 UNL1111111111 0.1593 32 H -5.2949 -0.8107 1.7796 H 1 UNL1111111111 0.1497 33 H -0.5979 -1.4660 0.2366 H 1 UNL1111111111 0.1598 34 H -3.0338 2.9284 0.2587 H 1 UNL1111111111 0.1820 35 H 3.9091 -0.2730 2.7157 H 1 UNL1111111111 0.1489 36 H 5.2770 -0.5133 -2.0764 H 1 UNL1111111111 0.1942 37 H 6.2835 -0.6689 2.1264 H 1 UNL1111111111 0.1616 38 H -5.7857 0.7264 -1.4926 H 1 UNL1111111111 0.1729 39 H -4.4970 -0.3938 -1.9413 H 1 UNL1111111111 0.1634 40 H -6.1674 -0.7234 -2.4386 H 1 UNL1111111111 0.1543 41 H -0.9252 3.8353 -0.1298 H 1 UNL1111111111 0.3322 42 H -7.3974 -2.2970 -0.9548 H 1 UNL1111111111 0.1554 43 H -6.8858 -2.5332 0.7455 H 1 UNL1111111111 0.1489 44 H 7.7999 -0.9097 0.3623 H 1 UNL1111111111 0.3256 @BOND 1 1 11 1 2 1 13 1 3 2 9 1 4 2 16 1 5 3 15 1 6 3 41 1 7 4 23 1 8 4 44 1 9 5 6 1 10 5 7 1 11 5 9 1 12 5 25 1 13 6 12 ar 14 6 15 ar 15 7 14 1 16 7 26 1 17 7 27 1 18 8 10 1 19 8 12 ar 20 8 13 ar 21 9 28 1 22 9 29 1 23 10 11 1 24 10 30 1 25 10 31 1 26 11 18 1 27 11 32 1 28 12 33 1 29 13 17 ar 30 14 16 ar 31 14 19 ar 32 15 17 ar 33 16 20 ar 34 17 34 1 35 18 22 1 36 18 24 2 37 19 21 ar 38 19 35 1 39 20 23 ar 40 20 36 1 41 21 23 ar 42 21 37 1 43 22 38 1 44 22 39 1 45 22 40 1 46 24 42 1 47 24 43 1