@MOLECULE irgarol 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.6950 -1.1787 0.0306 S.3 1 UNL1111111111 0.1762 2 N 1.1357 -2.3321 -0.2595 N.pl3 1 UNL1111111111 -0.4659 3 N -0.0360 2.2544 0.0206 N.pl3 1 UNL1111111111 -0.5207 4 N 0.6572 -0.0206 -0.0892 N.ar 1 UNL1111111111 -0.6620 5 N -1.1003 -1.7001 -0.1061 N.ar 1 UNL1111111111 -0.6141 6 N -1.6818 0.6206 0.0177 N.ar 1 UNL1111111111 -0.6539 7 C 2.5480 -2.0828 -0.1349 C.3 1 UNL1111111111 0.0708 8 C 3.4873 -3.2273 -0.4649 C.3 1 UNL1111111111 -0.3424 9 C 3.3219 -2.7860 0.9710 C.3 1 UNL1111111111 -0.3556 10 C 0.2255 -1.3187 -0.1377 C.ar 1 UNL1111111111 0.5720 11 C 1.3359 2.8253 -0.0035 C.3 1 UNL1111111111 0.3471 12 C 1.1669 4.3581 0.0671 C.3 1 UNL1111111111 -0.4946 13 C 2.1320 2.3350 1.2141 C.3 1 UNL1111111111 -0.4891 14 C 2.0413 2.4412 -1.3120 C.3 1 UNL1111111111 -0.4878 15 C -0.3297 0.9290 -0.0209 C.ar 1 UNL1111111111 0.5890 16 C -1.9917 -0.6900 -0.0256 C.ar 1 UNL1111111111 0.3529 17 C -4.5632 0.4115 0.1478 C.3 1 UNL1111111111 -0.4987 18 H 2.8240 -1.0492 -0.4111 H 1 UNL1111111111 0.1942 19 H 4.4112 -3.0178 -0.9959 H 1 UNL1111111111 0.1629 20 H 3.0938 -4.1885 -0.7822 H 1 UNL1111111111 0.1625 21 H 2.8033 -3.4276 1.6768 H 1 UNL1111111111 0.1652 22 H 4.1245 -2.2578 1.4760 H 1 UNL1111111111 0.1639 23 H 0.7984 -3.2876 -0.2042 H 1 UNL1111111111 0.3323 24 H -0.8173 2.9015 0.0768 H 1 UNL1111111111 0.3312 25 H 0.6608 4.6701 0.9864 H 1 UNL1111111111 0.1545 26 H 2.1460 4.8498 0.0552 H 1 UNL1111111111 0.1595 27 H 0.5999 4.7457 -0.7865 H 1 UNL1111111111 0.1547 28 H 2.2847 1.2451 1.1747 H 1 UNL1111111111 0.1826 29 H 1.6110 2.5497 2.1527 H 1 UNL1111111111 0.1543 30 H 3.1197 2.8019 1.2555 H 1 UNL1111111111 0.1507 31 H 1.4551 2.7342 -2.1894 H 1 UNL1111111111 0.1544 32 H 3.0252 2.9119 -1.3840 H 1 UNL1111111111 0.1506 33 H 2.1911 1.3523 -1.3759 H 1 UNL1111111111 0.1813 34 H -4.3548 1.0484 -0.7219 H 1 UNL1111111111 0.1775 35 H -4.2687 0.9835 1.0375 H 1 UNL1111111111 0.1778 36 H -5.6397 0.2163 0.1931 H 1 UNL1111111111 0.1663 @BOND 1 1 16 1 2 1 17 1 3 2 7 1 4 2 10 1 5 2 23 1 6 3 11 1 7 3 15 1 8 3 24 1 9 4 10 ar 10 4 15 ar 11 5 10 ar 12 5 16 ar 13 6 15 ar 14 6 16 ar 15 7 8 1 16 7 9 1 17 7 18 1 18 8 9 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 11 12 1 24 11 13 1 25 11 14 1 26 12 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 14 33 1 35 17 34 1 36 17 35 1 37 17 36 1