@MOLECULE demethacin 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4814 2.3521 -1.1038 O.2 1 UNL111111111 -0.4530 2 O 5.3670 0.7039 0.8522 O.3 1 UNL111111111 -0.5857 3 O 3.4314 0.4632 1.9204 O.2 1 UNL111111111 -0.4849 4 N -0.2203 0.5669 -0.5468 N.ar 1 UNL111111111 -0.4194 5 C 2.0494 0.2755 -0.5634 C.ar 1 UNL111111111 -0.1668 6 C 1.4309 -1.0297 -0.5617 C.ar 1 UNL111111111 -0.0320 7 C 1.0439 1.2211 -0.5612 C.ar 1 UNL111111111 0.2236 8 C 0.0158 -0.8291 -0.5689 C.ar 1 UNL111111111 0.1187 9 C 3.5035 0.5143 -0.5375 C.3 1 UNL111111111 -0.3058 10 C 1.9508 -2.3212 -0.5485 C.ar 1 UNL111111111 -0.1240 11 C -0.8632 -1.9099 -0.6238 C.ar 1 UNL111111111 -0.2069 12 C 1.1549 2.6893 -0.5263 C.3 1 UNL111111111 -0.4501 13 C -1.4575 1.2580 -0.5890 C.2 1 UNL111111111 0.5994 14 C 1.0686 -3.3936 -0.5545 C.ar 1 UNL111111111 -0.1684 15 C -0.3193 -3.1868 -0.6003 C.ar 1 UNL111111111 -0.1227 16 C -2.6493 0.6515 0.0460 C.ar 1 UNL111111111 -0.1609 17 C 4.0132 0.5456 0.8748 C.2 1 UNL111111111 0.6469 18 C -2.5646 -0.1858 1.1605 C.ar 1 UNL111111111 -0.0852 19 C -3.8985 1.0170 -0.4641 C.ar 1 UNL111111111 -0.0707 20 C -3.7290 -0.6989 1.7263 C.ar 1 UNL111111111 -0.1673 21 C -5.0604 0.5131 0.1126 C.ar 1 UNL111111111 -0.1747 22 C -4.9745 -0.3490 1.2044 C.ar 1 UNL111111111 -0.0992 23 H 3.7813 1.4629 -1.0567 H 1 UNL111111111 0.1877 24 H 4.0479 -0.2763 -1.1105 H 1 UNL111111111 0.1903 25 H 3.0251 -2.4807 -0.5269 H 1 UNL111111111 0.1533 26 H -1.9405 -1.7683 -0.6916 H 1 UNL111111111 0.1662 27 H 0.4626 3.1459 0.1985 H 1 UNL111111111 0.1813 28 H 2.1682 3.0195 -0.2556 H 1 UNL111111111 0.1637 29 H 0.9016 3.1374 -1.5075 H 1 UNL111111111 0.1862 30 H 1.4540 -4.4122 -0.5289 H 1 UNL111111111 0.1497 31 H -0.9814 -4.0511 -0.6241 H 1 UNL111111111 0.1496 32 H -1.5916 -0.4405 1.5890 H 1 UNL111111111 0.1731 33 H -3.9571 1.7058 -1.3092 H 1 UNL111111111 0.1703 34 H -3.6647 -1.3710 2.5806 H 1 UNL111111111 0.1589 35 H -6.0346 0.7935 -0.2846 H 1 UNL111111111 0.1558 36 H -5.8840 -0.7569 1.6509 H 1 UNL111111111 0.1488 37 H 5.7787 0.7408 1.7463 H 1 UNL111111111 0.3541 @BOND 1 1 13 2 2 2 17 1 3 2 37 1 4 3 17 2 5 4 7 ar 6 4 8 ar 7 4 13 am 8 5 6 ar 9 5 7 ar 10 5 9 1 11 6 8 ar 12 6 10 ar 13 7 12 1 14 8 11 ar 15 9 17 1 16 9 23 1 17 9 24 1 18 10 14 ar 19 10 25 1 20 11 15 ar 21 11 26 1 22 12 27 1 23 12 28 1 24 12 29 1 25 13 16 1 26 14 15 ar 27 14 30 1 28 15 31 1 29 16 18 ar 30 16 19 ar 31 18 20 ar 32 18 32 1 33 19 21 ar 34 19 33 1 35 20 22 ar 36 20 34 1 37 21 22 ar 38 21 35 1 39 22 36 1