@MOLECULE etretinate 56 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.5232 1.6925 -0.0740 O.3 1 UNL1111111111 -0.3506 2 O 7.8022 1.3292 -0.0976 O.3 1 UNL1111111111 -0.4361 3 O 7.7745 -0.9062 0.0146 O.2 1 UNL1111111111 -0.5398 4 C -4.5955 -0.2953 -0.9696 C.ar 1 UNL1111111111 0.0512 5 C -3.9422 -0.3524 0.2669 C.ar 1 UNL1111111111 -0.1213 6 C -5.8239 0.3722 -1.0835 C.ar 1 UNL1111111111 -0.0800 7 C -4.5068 0.2512 1.4025 C.ar 1 UNL1111111111 0.0690 8 C -6.3652 0.9591 0.0637 C.ar 1 UNL1111111111 0.2012 9 C -5.7273 0.9113 1.3014 C.ar 1 UNL1111111111 -0.2717 10 C -3.9865 -0.9351 -2.1738 C.3 1 UNL1111111111 -0.4467 11 C -2.6671 -1.0688 0.4121 C.2 1 UNL1111111111 -0.1002 12 C -6.5415 0.4727 -2.3843 C.3 1 UNL1111111111 -0.4277 13 C -3.7951 0.1940 2.7125 C.3 1 UNL1111111111 -0.4489 14 C -1.4879 -0.5421 0.0586 C.2 1 UNL1111111111 -0.2016 15 C -0.1884 -1.2097 0.1919 C.2 1 UNL1111111111 0.0782 16 C -8.6500 1.0589 0.5224 C.3 1 UNL1111111111 -0.1918 17 C -0.1953 -2.6401 0.6154 C.3 1 UNL1111111111 -0.4584 18 C 0.9313 -0.4995 -0.0667 C.2 1 UNL1111111111 -0.2449 19 C 2.2975 -0.9880 0.0044 C.2 1 UNL1111111111 -0.0736 20 C 3.3547 -0.1603 -0.1031 C.2 1 UNL1111111111 -0.2331 21 C 4.7594 -0.5773 -0.0539 C.2 1 UNL1111111111 0.1860 22 C 5.0436 -2.0365 -0.0068 C.3 1 UNL1111111111 -0.4877 23 C 5.7159 0.3758 -0.0633 C.2 1 UNL1111111111 -0.3723 24 C 7.1561 0.1311 -0.0398 C.2 1 UNL1111111111 0.6308 25 C 9.2350 1.2895 -0.0976 C.3 1 UNL1111111111 0.0092 26 C 9.6395 2.7518 -0.2081 C.3 1 UNL1111111111 -0.4623 27 H -6.1762 1.4011 2.1610 H 1 UNL1111111111 0.1700 28 H -3.2143 -1.6757 -1.9201 H 1 UNL1111111111 0.1587 29 H -3.5056 -0.1776 -2.8125 H 1 UNL1111111111 0.1644 30 H -4.7332 -1.4559 -2.7893 H 1 UNL1111111111 0.1580 31 H -2.7675 -2.0657 0.8422 H 1 UNL1111111111 0.1520 32 H -6.9054 -0.5080 -2.7214 H 1 UNL1111111111 0.1512 33 H -7.4167 1.1400 -2.3244 H 1 UNL1111111111 0.1684 34 H -5.8906 0.8773 -3.1733 H 1 UNL1111111111 0.1558 35 H -3.6247 -0.8447 3.0316 H 1 UNL1111111111 0.1583 36 H -4.3465 0.6961 3.5179 H 1 UNL1111111111 0.1555 37 H -2.8074 0.6775 2.6456 H 1 UNL1111111111 0.1667 38 H -1.4496 0.4688 -0.3627 H 1 UNL1111111111 0.1632 39 H -8.5269 0.9783 1.6062 H 1 UNL1111111111 0.1280 40 H -8.8189 0.0749 0.0734 H 1 UNL1111111111 0.1286 41 H -9.4711 1.7432 0.2745 H 1 UNL1111111111 0.1473 42 H 0.8065 -3.0863 0.6574 H 1 UNL1111111111 0.1548 43 H -0.7907 -3.2579 -0.0748 H 1 UNL1111111111 0.1622 44 H -0.6334 -2.7541 1.6192 H 1 UNL1111111111 0.1627 45 H 0.8382 0.5520 -0.3602 H 1 UNL1111111111 0.1603 46 H 2.4282 -2.0624 0.1442 H 1 UNL1111111111 0.1471 47 H 3.1981 0.9145 -0.2363 H 1 UNL1111111111 0.1621 48 H 6.1222 -2.2694 0.0138 H 1 UNL1111111111 0.1988 49 H 4.6146 -2.5002 0.8932 H 1 UNL1111111111 0.1649 50 H 4.6336 -2.5540 -0.8866 H 1 UNL1111111111 0.1661 51 H 5.4495 1.4377 -0.0942 H 1 UNL1111111111 0.1863 52 H 9.5736 0.6822 -0.9557 H 1 UNL1111111111 0.1326 53 H 9.5742 0.8183 0.8413 H 1 UNL1111111111 0.1317 54 H 9.2396 3.3382 0.6292 H 1 UNL1111111111 0.1585 55 H 9.2468 3.2049 -1.1278 H 1 UNL1111111111 0.1583 56 H 10.7284 2.8633 -0.2120 H 1 UNL1111111111 0.1509 @BOND 1 1 8 1 2 1 16 1 3 2 24 1 4 2 25 1 5 3 24 2 6 4 5 ar 7 4 6 ar 8 4 10 1 9 5 7 ar 10 5 11 1 11 6 8 ar 12 6 12 1 13 7 9 ar 14 7 13 1 15 8 9 ar 16 9 27 1 17 10 28 1 18 10 29 1 19 10 30 1 20 11 14 2 21 11 31 1 22 12 32 1 23 12 33 1 24 12 34 1 25 13 35 1 26 13 36 1 27 13 37 1 28 14 15 1 29 14 38 1 30 15 17 1 31 15 18 2 32 16 39 1 33 16 40 1 34 16 41 1 35 17 42 1 36 17 43 1 37 17 44 1 38 18 19 1 39 18 45 1 40 19 20 2 41 19 46 1 42 20 21 1 43 20 47 1 44 21 22 1 45 21 23 2 46 22 48 1 47 22 49 1 48 22 50 1 49 23 24 1 50 23 51 1 51 25 26 1 52 25 52 1 53 25 53 1 54 26 54 1 55 26 55 1 56 26 56 1