@MOLECULE (7cis,9cis,13cis)-o~15~-(bromoacetyl)retinol 56 56 0 0 0 SMALL GASTEIGER @ATOM 1 BR -5.9892 0.4070 0.0195 Br 1 UNL1111111111 -0.0351 2 O -2.7867 -0.7523 -0.3544 O.3 1 UNL1111111111 -0.4159 3 O -2.9259 0.2247 1.6736 O.2 1 UNL1111111111 -0.4810 4 C 3.0167 -1.3097 1.4267 C.3 1 UNL1111111111 0.1196 5 C 3.0552 -2.3940 0.3287 C.3 1 UNL1111111111 -0.2959 6 C 4.4517 -2.5167 -0.2784 C.3 1 UNL1111111111 -0.2626 7 C 3.6243 -0.0131 0.9178 C.2 1 UNL1111111111 -0.1191 8 C 4.8659 -1.1881 -0.9171 C.3 1 UNL1111111111 -0.2856 9 C 4.5325 0.0069 -0.0736 C.2 1 UNL1111111111 0.0475 10 C 3.8395 -1.7616 2.6511 C.3 1 UNL1111111111 -0.4581 11 C 1.5484 -1.1448 1.8578 C.3 1 UNL1111111111 -0.4679 12 C 3.2181 1.1685 1.6757 C.2 1 UNL1111111111 -0.1028 13 C 5.2860 1.2330 -0.4739 C.3 1 UNL1111111111 -0.4633 14 C 2.7958 2.3561 1.2174 C.2 1 UNL1111111111 -0.2132 15 C 2.7123 2.8313 -0.1615 C.2 1 UNL1111111111 0.0802 16 C 3.3789 4.1595 -0.3675 C.3 1 UNL1111111111 -0.4623 17 C 2.0782 2.2302 -1.1850 C.2 1 UNL1111111111 -0.2362 18 C 1.3832 0.9639 -1.0746 C.2 1 UNL1111111111 -0.1015 19 C 1.0228 0.2355 -2.1430 C.2 1 UNL1111111111 -0.2209 20 C 0.3667 -1.0658 -2.0345 C.2 1 UNL1111111111 0.0489 21 C -0.7382 -1.2974 -1.3116 C.2 1 UNL1111111111 -0.2485 22 C 1.0205 -2.1520 -2.8284 C.3 1 UNL1111111111 -0.4524 23 C -1.4494 -0.2480 -0.5317 C.3 1 UNL1111111111 -0.0100 24 C -3.4257 -0.4121 0.7840 C.2 1 UNL1111111111 0.5937 25 C -4.8185 -0.9642 0.7493 C.3 1 UNL1111111111 -0.3426 26 H 2.7268 -3.3634 0.7426 H 1 UNL1111111111 0.1365 27 H 2.3243 -2.1346 -0.4634 H 1 UNL1111111111 0.1508 28 H 5.1824 -2.8074 0.4997 H 1 UNL1111111111 0.1400 29 H 4.4739 -3.3252 -1.0317 H 1 UNL1111111111 0.1296 30 H 5.9489 -1.2134 -1.1515 H 1 UNL1111111111 0.1435 31 H 4.3502 -1.0661 -1.8956 H 1 UNL1111111111 0.1507 32 H 3.5369 -2.7582 2.9852 H 1 UNL1111111111 0.1431 33 H 4.9090 -1.7963 2.4178 H 1 UNL1111111111 0.1470 34 H 3.7118 -1.0746 3.4932 H 1 UNL1111111111 0.1427 35 H 0.9091 -0.8902 1.0044 H 1 UNL1111111111 0.1488 36 H 1.1595 -2.0748 2.2867 H 1 UNL1111111111 0.1480 37 H 1.4221 -0.3617 2.6118 H 1 UNL1111111111 0.1512 38 H 3.2550 1.0122 2.7639 H 1 UNL1111111111 0.1485 39 H 4.8271 1.6994 -1.3597 H 1 UNL1111111111 0.1643 40 H 5.2975 1.9938 0.3194 H 1 UNL1111111111 0.1597 41 H 6.3324 1.0122 -0.7190 H 1 UNL1111111111 0.1495 42 H 2.4913 3.1223 1.9429 H 1 UNL1111111111 0.1557 43 H 3.6005 4.3618 -1.4228 H 1 UNL1111111111 0.1528 44 H 2.7331 4.9756 -0.0101 H 1 UNL1111111111 0.1611 45 H 4.3274 4.2320 0.1821 H 1 UNL1111111111 0.1564 46 H 2.0662 2.6934 -2.1732 H 1 UNL1111111111 0.1531 47 H 1.1925 0.6146 -0.0543 H 1 UNL1111111111 0.1637 48 H 1.2350 0.5625 -3.1608 H 1 UNL1111111111 0.1571 49 H -1.2015 -2.2827 -1.2679 H 1 UNL1111111111 0.1671 50 H 0.7700 -2.0578 -3.8953 H 1 UNL1111111111 0.1592 51 H 0.7110 -3.1552 -2.5091 H 1 UNL1111111111 0.1528 52 H 2.1170 -2.1083 -2.7481 H 1 UNL1111111111 0.1596 53 H -1.5595 0.7102 -1.0768 H 1 UNL1111111111 0.1510 54 H -0.9766 -0.0544 0.4533 H 1 UNL1111111111 0.1579 55 H -4.9093 -1.8590 0.1080 H 1 UNL1111111111 0.1922 56 H -5.1766 -1.2106 1.7649 H 1 UNL1111111111 0.1914 @BOND 1 1 25 1 2 2 23 1 3 2 24 1 4 3 24 2 5 4 5 1 6 4 7 1 7 4 10 1 8 4 11 1 9 5 6 1 10 5 26 1 11 5 27 1 12 6 8 1 13 6 28 1 14 6 29 1 15 7 9 2 16 7 12 1 17 8 9 1 18 8 30 1 19 8 31 1 20 9 13 1 21 10 32 1 22 10 33 1 23 10 34 1 24 11 35 1 25 11 36 1 26 11 37 1 27 12 14 2 28 12 38 1 29 13 39 1 30 13 40 1 31 13 41 1 32 14 15 1 33 14 42 1 34 15 16 1 35 15 17 2 36 16 43 1 37 16 44 1 38 16 45 1 39 17 18 1 40 17 46 1 41 18 19 2 42 18 47 1 43 19 20 1 44 19 48 1 45 20 21 2 46 20 22 1 47 21 23 1 48 21 49 1 49 22 50 1 50 22 51 1 51 22 52 1 52 23 53 1 53 23 54 1 54 24 25 1 55 25 55 1 56 25 56 1