@MOLECULE michler's ketone 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.0594 3.0013 0.0908 O.2 1 UNL1111111 -0.4544 2 N 4.7991 -1.2077 -0.0221 N.pl3 1 UNL1111111 -0.3880 3 N -4.8734 -1.1716 -0.2307 N.pl3 1 UNL1111111 -0.3884 4 C 1.2522 1.0504 0.0301 C.ar 1 UNL1111111 -0.2094 5 C -1.2749 0.9969 -0.0018 C.ar 1 UNL1111111 -0.2606 6 C 3.6699 -0.3719 -0.0033 C.ar 1 UNL1111111 0.2388 7 C -3.6861 -0.4538 -0.0788 C.ar 1 UNL1111111 0.2776 8 C -0.0356 1.7927 0.0447 C.2 1 UNL1111111 0.4955 9 C 1.8580 0.7335 -1.1835 C.ar 1 UNL1111111 -0.0510 10 C -1.2588 -0.4004 -0.0081 C.ar 1 UNL1111111 -0.0124 11 C 1.8578 0.6787 1.2276 C.ar 1 UNL1111111 -0.0517 12 C -2.5033 1.6651 -0.0359 C.ar 1 UNL1111111 0.0041 13 C 3.0551 0.0315 -1.2080 C.ar 1 UNL1111111 -0.2840 14 C -2.4403 -1.1226 -0.0403 C.ar 1 UNL1111111 -0.3204 15 C 3.0555 -0.0238 1.2186 C.ar 1 UNL1111111 -0.2853 16 C -3.6955 0.9599 -0.0701 C.ar 1 UNL1111111 -0.3257 17 C 5.6226 -1.1855 -1.2435 C.3 1 UNL1111111 -0.2568 18 C 5.6152 -1.2518 1.2035 C.3 1 UNL1111111 -0.2569 19 C -4.8673 -2.5941 0.1444 C.3 1 UNL1111111 -0.2513 20 C -6.1344 -0.4900 0.0998 C.3 1 UNL1111111 -0.2509 21 H 1.3910 1.0405 -2.1211 H 1 UNL1111111 0.1560 22 H -0.3035 -0.9335 0.0165 H 1 UNL1111111 0.1615 23 H 1.3921 0.9429 2.1785 H 1 UNL1111111 0.1553 24 H -2.5139 2.7606 -0.0317 H 1 UNL1111111 0.1685 25 H 3.5047 -0.2062 -2.1663 H 1 UNL1111111 0.1579 26 H -2.3946 -2.2061 -0.0443 H 1 UNL1111111 0.1594 27 H 3.5056 -0.3039 2.1651 H 1 UNL1111111 0.1574 28 H -4.6305 1.5082 -0.0972 H 1 UNL1111111 0.1593 29 H 5.0323 -1.5873 -2.0874 H 1 UNL1111111 0.1539 30 H 6.4946 -1.8502 -1.1273 H 1 UNL1111111 0.1475 31 H 5.9847 -0.1787 -1.5079 H 1 UNL1111111 0.1356 32 H 6.4903 -1.9061 1.0554 H 1 UNL1111111 0.1475 33 H 5.0213 -1.7024 2.0197 H 1 UNL1111111 0.1536 34 H 5.9724 -0.2604 1.5266 H 1 UNL1111111 0.1356 35 H -4.5590 -2.7651 1.1892 H 1 UNL1111111 0.1363 36 H -4.1817 -3.1459 -0.5257 H 1 UNL1111111 0.1559 37 H -5.8683 -3.0340 0.0008 H 1 UNL1111111 0.1485 38 H -6.1632 -0.1104 1.1348 H 1 UNL1111111 0.1368 39 H -6.9892 -1.1714 -0.0449 H 1 UNL1111111 0.1481 40 H -6.2853 0.3569 -0.5959 H 1 UNL1111111 0.1568 @BOND 1 25 13 1 2 21 9 1 3 29 17 1 4 31 17 1 5 17 30 1 6 17 2 1 7 13 9 ar 8 13 6 ar 9 9 4 ar 10 40 20 1 11 36 19 1 12 3 7 1 13 3 20 1 14 3 19 1 15 28 16 1 16 7 16 ar 17 7 14 ar 18 16 12 ar 19 39 20 1 20 26 14 1 21 14 10 ar 22 12 24 1 23 12 5 ar 24 2 6 1 25 2 18 1 26 10 5 ar 27 10 22 1 28 6 15 ar 29 5 8 1 30 37 19 1 31 4 8 1 32 4 11 ar 33 8 1 2 34 20 38 1 35 19 35 1 36 32 18 1 37 18 34 1 38 18 33 1 39 15 11 ar 40 15 27 1 41 11 23 1