@MOLECULE (13cis)-4-oxoretinoic acid 49 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7141 3.1303 0.0222 O.2 1 UNL1111111111 -0.4561 2 O 7.3011 2.1083 -0.2171 O.3 1 UNL1111111111 -0.5627 3 O 5.1422 2.1122 0.3044 O.2 1 UNL1111111111 -0.5281 4 C -4.4019 -1.0125 0.1425 C.3 1 UNL1111111111 0.0907 5 C -5.4486 -0.2373 0.9752 C.3 1 UNL1111111111 -0.2784 6 C -3.2445 -0.1071 -0.2185 C.2 1 UNL1111111111 -0.0017 7 C -5.8450 1.0774 0.3120 C.3 1 UNL1111111111 -0.3828 8 C -5.0271 -1.5334 -1.1622 C.3 1 UNL1111111111 -0.4559 9 C -3.9140 -2.2014 0.9863 C.3 1 UNL1111111111 -0.4615 10 C -3.3576 1.2302 -0.2859 C.2 1 UNL1111111111 -0.1316 11 C -4.6319 1.9248 0.0203 C.2 1 UNL1111111111 0.4721 12 C -1.9805 -0.7808 -0.5287 C.2 1 UNL1111111111 -0.1479 13 C -2.2409 2.1414 -0.6559 C.3 1 UNL1111111111 -0.4304 14 C -0.9157 -0.6972 0.2789 C.2 1 UNL1111111111 -0.1717 15 C 0.3788 -1.3093 -0.0236 C.2 1 UNL1111111111 0.0570 16 C 0.3653 -2.6758 -0.6206 C.3 1 UNL1111111111 -0.4567 17 C 1.5041 -0.6147 0.2361 C.2 1 UNL1111111111 -0.2239 18 C 2.8461 -1.0807 -0.0571 C.2 1 UNL1111111111 -0.0932 19 C 3.9329 -0.4576 0.4298 C.2 1 UNL1111111111 -0.2196 20 C 5.3030 -0.8627 0.1337 C.2 1 UNL1111111111 0.1804 21 C 5.5664 -2.3291 0.0329 C.3 1 UNL1111111111 -0.4724 22 C 6.3066 0.0207 -0.0418 C.2 1 UNL1111111111 -0.3695 23 C 6.1262 1.4631 0.0435 C.2 1 UNL1111111111 0.6641 24 H -5.0388 -0.0363 1.9856 H 1 UNL1111111111 0.1489 25 H -6.3428 -0.8682 1.1353 H 1 UNL1111111111 0.1456 26 H -6.5552 1.6417 0.9516 H 1 UNL1111111111 0.1733 27 H -6.3924 0.8982 -0.6365 H 1 UNL1111111111 0.1709 28 H -5.3413 -0.7111 -1.8148 H 1 UNL1111111111 0.1520 29 H -4.3167 -2.1451 -1.7285 H 1 UNL1111111111 0.1465 30 H -5.9069 -2.1534 -0.9605 H 1 UNL1111111111 0.1495 31 H -4.7514 -2.8231 1.3196 H 1 UNL1111111111 0.1480 32 H -3.2350 -2.8478 0.4194 H 1 UNL1111111111 0.1488 33 H -3.3719 -1.8639 1.8772 H 1 UNL1111111111 0.1524 34 H -1.9694 -1.3395 -1.4659 H 1 UNL1111111111 0.1594 35 H -1.4208 1.6318 -1.1781 H 1 UNL1111111111 0.1560 36 H -1.8169 2.6242 0.2394 H 1 UNL1111111111 0.1659 37 H -2.5884 2.9601 -1.3083 H 1 UNL1111111111 0.1712 38 H -0.9594 -0.1258 1.2112 H 1 UNL1111111111 0.1657 39 H 1.1483 -3.3193 -0.1959 H 1 UNL1111111111 0.1583 40 H -0.5891 -3.1948 -0.4555 H 1 UNL1111111111 0.1560 41 H 0.5284 -2.6331 -1.7086 H 1 UNL1111111111 0.1628 42 H 1.4403 0.3818 0.6857 H 1 UNL1111111111 0.1687 43 H 2.9303 -1.9510 -0.7096 H 1 UNL1111111111 0.1440 44 H 3.8343 0.4305 1.0684 H 1 UNL1111111111 0.1933 45 H 5.1902 -2.7305 -0.9211 H 1 UNL1111111111 0.1684 46 H 6.6360 -2.5773 0.0848 H 1 UNL1111111111 0.1642 47 H 5.0668 -2.8866 0.8396 H 1 UNL1111111111 0.1680 48 H 7.3256 -0.3025 -0.2657 H 1 UNL1111111111 0.1904 49 H 7.2197 3.0918 -0.1696 H 1 UNL1111111111 0.3518 @BOND 1 1 11 2 2 2 23 1 3 2 49 1 4 3 23 2 5 4 5 1 6 4 6 1 7 4 8 1 8 4 9 1 9 5 7 1 10 5 24 1 11 5 25 1 12 6 10 2 13 6 12 1 14 7 11 1 15 7 26 1 16 7 27 1 17 8 28 1 18 8 29 1 19 8 30 1 20 9 31 1 21 9 32 1 22 9 33 1 23 10 11 1 24 10 13 1 25 12 14 2 26 12 34 1 27 13 35 1 28 13 36 1 29 13 37 1 30 14 15 1 31 14 38 1 32 15 16 1 33 15 17 2 34 16 39 1 35 16 40 1 36 16 41 1 37 17 18 1 38 17 42 1 39 18 19 2 40 18 43 1 41 19 20 1 42 19 44 1 43 20 21 1 44 20 22 2 45 21 45 1 46 21 46 1 47 21 47 1 48 22 23 1 49 22 48 1