@MOLECULE trans-dehydrocrotonin 45 48 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3563 1.7328 -1.0621 O.3 1 UNL1111111111 -0.3977 2 O 0.6321 1.5202 -2.0034 O.2 1 UNL1111111111 -0.4608 3 O -0.1546 -3.6139 0.4957 O.2 1 UNL1111111111 -0.4617 4 O -4.4718 -1.1854 0.5166 O.2 1 UNL1111111111 -0.1600 5 C 0.4225 1.1729 0.4332 C.3 1 UNL1111111111 -0.0676 6 C 1.0011 -0.2566 0.5367 C.3 1 UNL1111111111 -0.0960 7 C 1.4648 2.2182 0.9004 C.3 1 UNL1111111111 -0.0801 8 C 2.3429 -0.3939 -0.2227 C.3 1 UNL1111111111 -0.1582 9 C -0.8830 1.2999 1.2498 C.3 1 UNL1111111111 -0.3458 10 C 2.8015 2.0364 0.1648 C.3 1 UNL1111111111 -0.2914 11 C 3.3456 0.6190 0.3491 C.3 1 UNL1111111111 -0.2726 12 C 0.0187 -1.3039 0.0022 C.3 1 UNL1111111111 -0.4193 13 C -0.0125 1.4727 -0.9940 C.2 1 UNL1111111111 0.5897 14 C -1.9967 1.5444 0.2066 C.3 1 UNL1111111111 0.1406 15 C 2.8463 -1.8110 -0.1602 C.2 1 UNL1111111111 0.1381 16 C 0.9722 3.6527 0.6781 C.3 1 UNL1111111111 -0.4660 17 C 0.5740 -2.6922 0.2158 C.2 1 UNL1111111111 0.4962 18 C 2.0223 -2.8520 0.0413 C.2 1 UNL1111111111 -0.3799 19 C -2.9313 0.4028 0.0823 C.ar 1 UNL1111111111 -0.1514 20 C 4.3026 -2.0312 -0.3861 C.3 1 UNL1111111111 -0.4719 21 C -3.1255 -0.3862 -1.1114 C.ar 1 UNL1111111111 -0.2114 22 C -3.7693 -0.1194 1.0328 C.ar 1 UNL1111111111 -0.0394 23 C -4.0594 -1.3318 -0.7945 C.ar 1 UNL1111111111 -0.0139 24 H 1.1927 -0.4621 1.6210 H 1 UNL1111111111 0.1521 25 H 1.6351 2.0578 1.9937 H 1 UNL1111111111 0.1400 26 H 2.1684 -0.1474 -1.3087 H 1 UNL1111111111 0.1873 27 H -0.8360 2.1261 1.9784 H 1 UNL1111111111 0.1589 28 H -1.0819 0.3983 1.8556 H 1 UNL1111111111 0.1696 29 H 3.5360 2.7768 0.5315 H 1 UNL1111111111 0.1390 30 H 2.6720 2.2531 -0.9170 H 1 UNL1111111111 0.1667 31 H 4.3229 0.5341 -0.1625 H 1 UNL1111111111 0.1421 32 H 3.5403 0.4108 1.4170 H 1 UNL1111111111 0.1393 33 H -0.1778 -1.1577 -1.0814 H 1 UNL1111111111 0.1832 34 H -0.9785 -1.2209 0.4823 H 1 UNL1111111111 0.1854 35 H -2.5353 2.5065 0.3734 H 1 UNL1111111111 0.1515 36 H 0.8103 3.8661 -0.3873 H 1 UNL1111111111 0.1615 37 H 0.0307 3.8564 1.1975 H 1 UNL1111111111 0.1460 38 H 1.7061 4.3811 1.0422 H 1 UNL1111111111 0.1494 39 H 2.3751 -3.8804 0.0796 H 1 UNL1111111111 0.1796 40 H 4.6728 -1.4621 -1.2519 H 1 UNL1111111111 0.1660 41 H 4.5458 -3.0875 -0.5742 H 1 UNL1111111111 0.1634 42 H 4.8936 -1.7231 0.4899 H 1 UNL1111111111 0.1649 43 H -2.6206 -0.2184 -2.0425 H 1 UNL1111111111 0.1867 44 H -4.0023 0.0952 2.0480 H 1 UNL1111111111 0.1713 45 H -4.5330 -2.1423 -1.2978 H 1 UNL1111111111 0.1766 @BOND 1 1 13 1 2 1 14 1 3 2 13 2 4 3 17 2 5 4 22 ar 6 4 23 ar 7 5 6 1 8 5 7 1 9 5 9 1 10 5 13 1 11 6 8 1 12 6 12 1 13 6 24 1 14 7 10 1 15 7 16 1 16 7 25 1 17 8 11 1 18 8 15 1 19 8 26 1 20 9 14 1 21 9 27 1 22 9 28 1 23 10 11 1 24 10 29 1 25 10 30 1 26 11 31 1 27 11 32 1 28 12 17 1 29 12 33 1 30 12 34 1 31 14 19 1 32 14 35 1 33 15 18 2 34 15 20 1 35 16 36 1 36 16 37 1 37 16 38 1 38 17 18 1 39 18 39 1 40 19 21 ar 41 19 22 ar 42 20 40 1 43 20 41 1 44 20 42 1 45 21 23 ar 46 21 43 1 47 22 44 1 48 23 45 1