@MOLECULE lubeluzole 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.6039 -0.2198 0.9841 S.2 1 UNL1111111111 0.0574 2 F 1.6242 3.9492 -0.3347 F 1 UNL1111111111 -0.1393 3 F 2.7437 4.1549 2.0952 F 1 UNL1111111111 -0.1396 4 O 4.3710 -2.5896 -2.3316 O.3 1 UNL1111111111 -0.5628 5 O 3.7087 -0.3161 -0.8178 O.3 1 UNL1111111111 -0.3613 6 N 1.4661 -2.5386 -0.1094 N.3 1 UNL1111111111 -0.4362 7 N -2.4385 -1.9231 1.4739 N.pl3 1 UNL1111111111 -0.4025 8 N -2.2915 -0.3203 -0.3030 N.ar 1 UNL1111111111 -0.5061 9 C -1.0593 -2.4355 1.2767 C.3 1 UNL1111111111 0.1075 10 C 0.0177 -1.3514 1.4701 C.3 1 UNL1111111111 -0.3322 11 C -0.9228 -3.0532 -0.1272 C.3 1 UNL1111111111 -0.3114 12 C 1.4087 -1.9713 1.2568 C.3 1 UNL1111111111 -0.0985 13 C 0.4911 -3.6378 -0.2845 C.3 1 UNL1111111111 -0.1003 14 C 2.8331 -2.9243 -0.5087 C.3 1 UNL1111111111 -0.1660 15 C 3.0670 -2.2835 -1.9025 C.3 1 UNL1111111111 0.1422 16 C -2.9459 -2.0319 2.8517 C.3 1 UNL1111111111 -0.2437 17 C -2.9043 -0.8791 0.7229 C.ar 1 UNL1111111111 0.3159 18 C 2.8458 -0.7627 -1.8709 C.3 1 UNL1111111111 -0.0886 19 C -4.3791 0.8322 -0.4022 C.ar 1 UNL1111111111 -0.2102 20 C -3.0898 0.6270 -0.9538 C.ar 1 UNL1111111111 0.1769 21 C -5.2502 1.7578 -0.9544 C.ar 1 UNL1111111111 -0.0946 22 C -2.6708 1.3626 -2.0681 C.ar 1 UNL1111111111 -0.1685 23 C 3.3620 0.8112 -0.1552 C.ar 1 UNL1111111111 0.2839 24 C -4.8282 2.4827 -2.0667 C.ar 1 UNL1111111111 -0.1830 25 C -3.5523 2.2867 -2.6130 C.ar 1 UNL1111111111 -0.1155 26 C 2.5487 1.8223 -0.6732 C.ar 1 UNL1111111111 -0.3198 27 C 3.9596 0.9040 1.1150 C.ar 1 UNL1111111111 -0.2621 28 C 2.3639 2.9535 0.1164 C.ar 1 UNL1111111111 0.2002 29 C 3.7470 2.0355 1.8894 C.ar 1 UNL1111111111 -0.1067 30 C 2.9499 3.0611 1.3808 C.ar 1 UNL1111111111 0.0353 31 H -0.9065 -3.2485 2.0374 H 1 UNL1111111111 0.1298 32 H -0.1341 -0.5338 0.7285 H 1 UNL1111111111 0.1970 33 H -0.0526 -0.8855 2.4658 H 1 UNL1111111111 0.1391 34 H -1.6911 -3.8247 -0.2959 H 1 UNL1111111111 0.1455 35 H -1.0863 -2.2734 -0.9052 H 1 UNL1111111111 0.1956 36 H 2.1807 -1.1705 1.3338 H 1 UNL1111111111 0.1482 37 H 1.6288 -2.7191 2.0463 H 1 UNL1111111111 0.1065 38 H 0.6491 -4.4774 0.4238 H 1 UNL1111111111 0.1083 39 H 0.6071 -4.0490 -1.3117 H 1 UNL1111111111 0.1410 40 H 3.5976 -2.5480 0.2024 H 1 UNL1111111111 0.1448 41 H 2.9901 -4.0195 -0.5740 H 1 UNL1111111111 0.1346 42 H 2.4256 -2.7559 -2.6806 H 1 UNL1111111111 0.1510 43 H -2.7988 -1.1064 3.4350 H 1 UNL1111111111 0.1485 44 H -2.4356 -2.8514 3.3868 H 1 UNL1111111111 0.1529 45 H -4.0218 -2.2908 2.8424 H 1 UNL1111111111 0.1628 46 H 3.1762 -0.2725 -2.8020 H 1 UNL1111111111 0.1385 47 H 1.7838 -0.5331 -1.6481 H 1 UNL1111111111 0.1762 48 H 5.0366 -2.0898 -1.8150 H 1 UNL1111111111 0.3272 49 H -6.2429 1.9215 -0.5372 H 1 UNL1111111111 0.1587 50 H -1.6766 1.2016 -2.4797 H 1 UNL1111111111 0.1758 51 H -5.4958 3.2139 -2.5183 H 1 UNL1111111111 0.1551 52 H -3.2499 2.8731 -3.4802 H 1 UNL1111111111 0.1522 53 H 2.0816 1.7382 -1.6501 H 1 UNL1111111111 0.1927 54 H 4.5836 0.0887 1.4731 H 1 UNL1111111111 0.1749 55 H 4.2000 2.1240 2.8775 H 1 UNL1111111111 0.1728 @BOND 1 1 17 ar 2 1 19 ar 3 2 28 1 4 3 30 1 5 4 15 1 6 4 48 1 7 5 18 1 8 5 23 1 9 6 12 1 10 6 13 1 11 6 14 1 12 7 9 1 13 7 16 1 14 7 17 1 15 8 17 ar 16 8 20 ar 17 9 10 1 18 9 11 1 19 9 31 1 20 10 12 1 21 10 32 1 22 10 33 1 23 11 13 1 24 11 34 1 25 11 35 1 26 12 36 1 27 12 37 1 28 13 38 1 29 13 39 1 30 14 15 1 31 14 40 1 32 14 41 1 33 15 18 1 34 15 42 1 35 16 43 1 36 16 44 1 37 16 45 1 38 18 46 1 39 18 47 1 40 19 20 ar 41 19 21 ar 42 20 22 ar 43 21 24 ar 44 21 49 1 45 22 25 ar 46 22 50 1 47 23 26 ar 48 23 27 ar 49 24 25 ar 50 24 51 1 51 25 52 1 52 26 28 ar 53 26 53 1 54 27 29 ar 55 27 54 1 56 28 30 ar 57 29 30 ar 58 29 55 1