@MOLECULE (13cis)-12-(3-carboxyphenyl)retinoic acid 63 64 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7081 3.9058 1.6568 O.3 1 UNL1111111111 -0.5659 2 O 3.7618 -4.6132 -0.8381 O.3 1 UNL1111111111 -0.5618 3 O 2.9497 5.1562 -0.0186 O.2 1 UNL1111111111 -0.5059 4 O 2.7610 -2.8046 -1.6494 O.2 1 UNL1111111111 -0.5266 5 C -5.4655 -0.6029 0.6435 C.3 1 UNL1111111111 0.1182 6 C -6.7545 0.1665 0.2735 C.3 1 UNL1111111111 -0.2920 7 C -6.4667 1.6500 0.0328 C.3 1 UNL1111111111 -0.2617 8 C -4.3136 -0.1943 -0.2444 C.2 1 UNL1111111111 -0.1196 9 C -5.5060 1.8034 -1.1515 C.3 1 UNL1111111111 -0.2832 10 C -4.3230 0.8924 -1.0321 C.2 1 UNL1111111111 0.0297 11 C -5.7459 -2.1094 0.4847 C.3 1 UNL1111111111 -0.4654 12 C -5.0839 -0.3105 2.1069 C.3 1 UNL1111111111 -0.4599 13 C -3.1282 -1.0562 -0.1664 C.2 1 UNL1111111111 -0.1024 14 C -3.1567 1.2890 -1.8785 C.3 1 UNL1111111111 -0.4573 15 C -2.0510 -0.6833 0.5364 C.2 1 UNL1111111111 -0.2091 16 C -0.8060 -1.4410 0.6286 C.2 1 UNL1111111111 0.0783 17 C -0.8050 -2.8519 0.1473 C.3 1 UNL1111111111 -0.4530 18 C 0.2926 -0.8251 1.1034 C.2 1 UNL1111111111 -0.2430 19 C 1.5996 -1.4502 1.2115 C.2 1 UNL1111111111 -0.0903 20 C 2.6964 -0.8955 0.6733 C.2 1 UNL1111111111 -0.1048 21 C 2.6475 0.3588 -0.0902 C.ar 1 UNL1111111111 -0.0225 22 C 4.0273 -1.5083 0.8010 C.2 1 UNL1111111111 0.1736 23 C 2.9243 1.5718 0.5393 C.ar 1 UNL1111111111 -0.0876 24 C 2.2981 0.3317 -1.4440 C.ar 1 UNL1111111111 -0.0830 25 C 4.9446 -0.8283 1.7579 C.3 1 UNL1111111111 -0.4678 26 C 2.8523 2.7550 -0.1967 C.ar 1 UNL1111111111 -0.1548 27 C 4.4026 -2.6022 0.1191 C.2 1 UNL1111111111 -0.3557 28 C 2.2233 1.5187 -2.1690 C.ar 1 UNL1111111111 -0.1768 29 C 2.4986 2.7344 -1.5485 C.ar 1 UNL1111111111 -0.0783 30 C 3.1418 4.0525 0.4255 C.2 1 UNL1111111111 0.6443 31 C 3.5507 -3.2654 -0.8633 C.2 1 UNL1111111111 0.6689 32 H -7.5064 0.0449 1.0727 H 1 UNL1111111111 0.1364 33 H -7.2021 -0.2753 -0.6370 H 1 UNL1111111111 0.1409 34 H -7.4059 2.1983 -0.1606 H 1 UNL1111111111 0.1313 35 H -6.0266 2.1067 0.9395 H 1 UNL1111111111 0.1410 36 H -6.0393 1.5813 -2.1011 H 1 UNL1111111111 0.1486 37 H -5.1765 2.8587 -1.2319 H 1 UNL1111111111 0.1456 38 H -6.6480 -2.4021 1.0308 H 1 UNL1111111111 0.1449 39 H -5.8883 -2.3755 -0.5677 H 1 UNL1111111111 0.1463 40 H -4.9191 -2.7133 0.8734 H 1 UNL1111111111 0.1482 41 H -4.8931 0.7569 2.2593 H 1 UNL1111111111 0.1477 42 H -5.8798 -0.6126 2.7936 H 1 UNL1111111111 0.1428 43 H -4.1726 -0.8483 2.3925 H 1 UNL1111111111 0.1510 44 H -3.1913 -1.9922 -0.7174 H 1 UNL1111111111 0.1522 45 H -3.4709 1.6572 -2.8634 H 1 UNL1111111111 0.1507 46 H -2.5806 2.0916 -1.3934 H 1 UNL1111111111 0.1612 47 H -2.4570 0.4592 -2.0545 H 1 UNL1111111111 0.1616 48 H -2.0564 0.2701 1.0728 H 1 UNL1111111111 0.1592 49 H 0.0701 -3.4184 0.4930 H 1 UNL1111111111 0.1545 50 H -1.6975 -3.3992 0.4799 H 1 UNL1111111111 0.1562 51 H -0.7822 -2.8859 -0.9540 H 1 UNL1111111111 0.1680 52 H 0.2610 0.2242 1.4073 H 1 UNL1111111111 0.1671 53 H 1.6420 -2.3936 1.7609 H 1 UNL1111111111 0.1564 54 H 3.1874 1.5964 1.5982 H 1 UNL1111111111 0.1727 55 H 2.0826 -0.6287 -1.9253 H 1 UNL1111111111 0.1870 56 H 4.4477 -0.6182 2.7180 H 1 UNL1111111111 0.1711 57 H 5.2754 0.1443 1.3529 H 1 UNL1111111111 0.1795 58 H 5.8492 -1.4100 1.9783 H 1 UNL1111111111 0.1629 59 H 5.3803 -3.0684 0.2604 H 1 UNL1111111111 0.1928 60 H 1.9480 1.4937 -3.2224 H 1 UNL1111111111 0.1614 61 H 2.4387 3.6707 -2.1084 H 1 UNL1111111111 0.1704 62 H 3.9124 4.7683 2.0943 H 1 UNL1111111111 0.3556 63 H 3.2217 -5.1046 -1.5023 H 1 UNL1111111111 0.3503 @BOND 1 1 30 1 2 1 62 1 3 2 31 1 4 2 63 1 5 3 30 2 6 4 31 2 7 5 6 1 8 5 8 1 9 5 11 1 10 5 12 1 11 6 7 1 12 6 32 1 13 6 33 1 14 7 9 1 15 7 34 1 16 7 35 1 17 8 10 2 18 8 13 1 19 9 10 1 20 9 36 1 21 9 37 1 22 10 14 1 23 11 38 1 24 11 39 1 25 11 40 1 26 12 41 1 27 12 42 1 28 12 43 1 29 13 15 2 30 13 44 1 31 14 45 1 32 14 46 1 33 14 47 1 34 15 16 1 35 15 48 1 36 16 17 1 37 16 18 2 38 17 49 1 39 17 50 1 40 17 51 1 41 18 19 1 42 18 52 1 43 19 20 2 44 19 53 1 45 20 21 1 46 20 22 1 47 21 23 ar 48 21 24 ar 49 22 25 1 50 22 27 2 51 23 26 ar 52 23 54 1 53 24 28 ar 54 24 55 1 55 25 56 1 56 25 57 1 57 25 58 1 58 26 29 ar 59 26 30 1 60 27 31 1 61 27 59 1 62 28 29 ar 63 28 60 1 64 29 61 1