@MOLECULE pyrithioxin 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.1218 -2.1277 0.3338 S.3 1 UNL1111111111 0.0006 2 S 0.8654 -2.0546 0.2218 S.3 1 UNL1111111111 0.0212 3 O -4.5601 1.7062 -1.7568 O.3 1 UNL1111111111 -0.4613 4 O 4.9847 1.6432 1.1671 O.3 1 UNL1111111111 -0.4644 5 O -1.0628 1.7505 -0.0780 O.3 1 UNL1111111111 -0.5660 6 O 2.5217 2.5809 1.2009 O.3 1 UNL1111111111 -0.5596 7 N -5.4244 -0.5684 0.9580 N.ar 1 UNL1111111111 -0.3279 8 N 5.0748 -0.9580 -1.2852 N.ar 1 UNL1111111111 -0.3456 9 C -3.0197 -0.3097 0.8103 C.ar 1 UNL1111111111 -0.0225 10 C 2.7484 -0.4903 -0.8051 C.ar 1 UNL1111111111 -0.0458 11 C -3.1613 0.5741 -0.2639 C.ar 1 UNL1111111111 -0.1098 12 C 3.1161 0.5046 0.1159 C.ar 1 UNL1111111111 -0.1714 13 C -1.7035 -0.7139 1.3598 C.3 1 UNL1111111111 -0.3520 14 C 1.3336 -0.8393 -1.0806 C.3 1 UNL1111111111 -0.3532 15 C -4.4605 0.8538 -0.7053 C.ar 1 UNL1111111111 0.1590 16 C 4.4797 0.7324 0.3094 C.ar 1 UNL1111111111 0.1888 17 C -5.5820 0.2705 -0.0805 C.ar 1 UNL1111111111 0.0815 18 C 5.4501 -0.0201 -0.4081 C.ar 1 UNL1111111111 0.1403 19 C -2.0039 1.2029 -0.9804 C.3 1 UNL1111111111 0.0189 20 C 2.0947 1.2566 0.9123 C.3 1 UNL1111111111 0.0020 21 C -4.1857 -0.8488 1.3899 C.ar 1 UNL1111111111 -0.0232 22 C 3.7607 -1.1872 -1.4795 C.ar 1 UNL1111111111 -0.0227 23 C -6.9721 0.5553 -0.5357 C.3 1 UNL1111111111 -0.4445 24 C 6.9012 0.2213 -0.1883 C.3 1 UNL1111111111 -0.4277 25 H -0.9750 0.1257 1.3496 H 1 UNL1111111111 0.1987 26 H -1.7653 -1.0334 2.4189 H 1 UNL1111111111 0.1723 27 H 0.6724 0.0530 -1.0655 H 1 UNL1111111111 0.1821 28 H 1.1980 -1.2911 -2.0832 H 1 UNL1111111111 0.1732 29 H -1.4150 0.4487 -1.5436 H 1 UNL1111111111 0.1565 30 H -2.3163 2.0035 -1.6830 H 1 UNL1111111111 0.1490 31 H 1.1041 1.3163 0.4163 H 1 UNL1111111111 0.1568 32 H 1.9661 0.8154 1.9253 H 1 UNL1111111111 0.1627 33 H -4.1317 -1.5442 2.2368 H 1 UNL1111111111 0.1827 34 H 3.5297 -1.9713 -2.2091 H 1 UNL1111111111 0.1770 35 H -7.1314 0.2573 -1.5816 H 1 UNL1111111111 0.1598 36 H -7.7093 -0.0121 0.0647 H 1 UNL1111111111 0.1909 37 H -7.2324 1.6165 -0.4208 H 1 UNL1111111111 0.1598 38 H 7.1798 0.0180 0.8582 H 1 UNL1111111111 0.1698 39 H 7.5283 -0.4145 -0.8331 H 1 UNL1111111111 0.1730 40 H 7.1635 1.2718 -0.3901 H 1 UNL1111111111 0.1682 41 H -5.5026 1.8683 -2.0155 H 1 UNL1111111111 0.3347 42 H 4.2425 2.2067 1.5505 H 1 UNL1111111111 0.3611 43 H -1.4714 2.4623 0.4563 H 1 UNL1111111111 0.3285 44 H 2.5361 3.1210 0.3817 H 1 UNL1111111111 0.3286 @BOND 1 1 2 1 2 1 13 1 3 2 14 1 4 3 15 1 5 3 41 1 6 4 16 1 7 4 42 1 8 5 19 1 9 5 43 1 10 6 20 1 11 6 44 1 12 7 17 ar 13 7 21 ar 14 8 18 ar 15 8 22 ar 16 9 11 ar 17 9 13 1 18 9 21 ar 19 10 12 ar 20 10 14 1 21 10 22 ar 22 11 15 ar 23 11 19 1 24 12 16 ar 25 12 20 1 26 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 15 17 ar 31 16 18 ar 32 17 23 1 33 18 24 1 34 19 29 1 35 19 30 1 36 20 31 1 37 20 32 1 38 21 33 1 39 22 34 1 40 23 35 1 41 23 36 1 42 23 37 1 43 24 38 1 44 24 39 1 45 24 40 1