@MOLECULE all-trans-retinoic acid 50 50 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.5420 1.0075 -1.2074 O.3 1 UNL1111111111 -0.5666 2 O -5.5520 -0.8690 -0.5484 O.2 1 UNL1111111111 -0.5276 3 C 4.1378 -0.2734 -0.0764 C.3 1 UNL1111111111 0.1174 4 C 5.1766 0.8723 -0.0794 C.3 1 UNL1111111111 -0.2911 5 C 4.6835 2.0607 -0.9071 C.3 1 UNL1111111111 -0.2630 6 C 2.7480 0.2646 0.1762 C.2 1 UNL1111111111 -0.1087 7 C 3.4075 2.6340 -0.2803 C.3 1 UNL1111111111 -0.2802 8 C 2.4243 1.5634 0.0784 C.2 1 UNL1111111111 0.0229 9 C 4.5251 -1.2686 1.0334 C.3 1 UNL1111111111 -0.4648 10 C 4.1536 -0.9982 -1.4345 C.3 1 UNL1111111111 -0.4593 11 C 1.7403 -0.7368 0.5463 C.2 1 UNL1111111111 -0.1227 12 C 1.0344 2.0548 0.3314 C.3 1 UNL1111111111 -0.4574 13 C 1.0246 -1.4129 -0.3572 C.2 1 UNL1111111111 -0.2046 14 C 0.0237 -2.4201 0.0101 C.2 1 UNL1111111111 0.0726 15 C 0.5186 -3.8259 -0.0430 C.3 1 UNL1111111111 -0.4540 16 C -1.2414 -2.1127 0.3457 C.2 1 UNL1111111111 -0.2356 17 C -1.7360 -0.7489 0.3908 C.2 1 UNL1111111111 -0.0850 18 C -3.0092 -0.4499 0.6915 C.2 1 UNL1111111111 -0.2346 19 C -3.5171 0.9177 0.7170 C.2 1 UNL1111111111 0.1888 20 C -2.6634 1.9321 1.4041 C.3 1 UNL1111111111 -0.4719 21 C -4.6874 1.2783 0.1552 C.2 1 UNL1111111111 -0.3776 22 C -5.5662 0.3377 -0.5242 C.2 1 UNL1111111111 0.6661 23 H 6.1419 0.5041 -0.4690 H 1 UNL1111111111 0.1373 24 H 5.3712 1.1992 0.9596 H 1 UNL1111111111 0.1415 25 H 4.4856 1.7448 -1.9489 H 1 UNL1111111111 0.1414 26 H 5.4648 2.8394 -0.9679 H 1 UNL1111111111 0.1323 27 H 2.9461 3.3641 -0.9757 H 1 UNL1111111111 0.1449 28 H 3.6637 3.2092 0.6349 H 1 UNL1111111111 0.1481 29 H 4.4360 -0.8109 2.0239 H 1 UNL1111111111 0.1466 30 H 3.8801 -2.1536 1.0187 H 1 UNL1111111111 0.1492 31 H 5.5573 -1.6121 0.9126 H 1 UNL1111111111 0.1457 32 H 5.1563 -1.3603 -1.6799 H 1 UNL1111111111 0.1443 33 H 3.4805 -1.8625 -1.4295 H 1 UNL1111111111 0.1488 34 H 3.8286 -0.3330 -2.2416 H 1 UNL1111111111 0.1480 35 H 1.6168 -0.8890 1.6205 H 1 UNL1111111111 0.1549 36 H 0.5404 1.4881 1.1340 H 1 UNL1111111111 0.1550 37 H 0.4205 1.9506 -0.5762 H 1 UNL1111111111 0.1593 38 H 1.0120 3.1119 0.6246 H 1 UNL1111111111 0.1509 39 H 1.1477 -1.2585 -1.4307 H 1 UNL1111111111 0.1658 40 H 1.3910 -3.9639 0.6134 H 1 UNL1111111111 0.1602 41 H -0.2400 -4.5579 0.2641 H 1 UNL1111111111 0.1571 42 H 0.8373 -4.0953 -1.0613 H 1 UNL1111111111 0.1621 43 H -1.9619 -2.8947 0.5921 H 1 UNL1111111111 0.1626 44 H -1.0098 0.0343 0.1495 H 1 UNL1111111111 0.1509 45 H -3.7499 -1.2313 0.8988 H 1 UNL1111111111 0.1901 46 H -1.8067 2.2162 0.7720 H 1 UNL1111111111 0.1698 47 H -3.2056 2.8567 1.6450 H 1 UNL1111111111 0.1617 48 H -2.2536 1.5413 2.3481 H 1 UNL1111111111 0.1691 49 H -5.0416 2.3108 0.1694 H 1 UNL1111111111 0.1891 50 H -7.1625 0.4061 -1.6836 H 1 UNL1111111111 0.3503 @BOND 1 1 22 1 2 1 50 1 3 2 22 2 4 3 4 1 5 3 6 1 6 3 9 1 7 3 10 1 8 4 5 1 9 4 23 1 10 4 24 1 11 5 7 1 12 5 25 1 13 5 26 1 14 6 8 2 15 6 11 1 16 7 8 1 17 7 27 1 18 7 28 1 19 8 12 1 20 9 29 1 21 9 30 1 22 9 31 1 23 10 32 1 24 10 33 1 25 10 34 1 26 11 13 2 27 11 35 1 28 12 36 1 29 12 37 1 30 12 38 1 31 13 14 1 32 13 39 1 33 14 15 1 34 14 16 2 35 15 40 1 36 15 41 1 37 15 42 1 38 16 17 1 39 16 43 1 40 17 18 2 41 17 44 1 42 18 19 1 43 18 45 1 44 19 20 1 45 19 21 2 46 20 46 1 47 20 47 1 48 20 48 1 49 21 22 1 50 21 49 1