@MOLECULE 15-methylretinol 54 54 0 0 0 SMALL USER_CHARGES @ATOM 1 O 8.0138 -0.8738 -1.2932 O.3 1 UNL11111111 -0.5687 2 C -4.8165 0.7801 -0.3230 C.3 1 UNL11111111 0.1174 3 C -6.0181 0.0574 -0.9740 C.3 1 UNL11111111 -0.2903 4 C -6.4902 -1.1192 -0.1177 C.3 1 UNL11111111 -0.2627 5 C -3.7948 -0.2162 0.1794 C.2 1 UNL11111111 -0.1152 6 C -5.3657 -2.1536 0.0015 C.3 1 UNL11111111 -0.2821 7 C -4.0508 -1.5229 0.3470 C.2 1 UNL11111111 0.0279 8 C -5.2971 1.6317 0.8674 C.3 1 UNL11111111 -0.4587 9 C -4.1864 1.7019 -1.3839 C.3 1 UNL11111111 -0.4638 10 C -2.4919 0.3649 0.5238 C.2 1 UNL11111111 -0.1091 11 C -3.0440 -2.4827 0.8931 C.3 1 UNL11111111 -0.4598 12 C -1.4247 0.2688 -0.2798 C.2 1 UNL11111111 -0.2083 13 C -0.1145 0.8354 0.0436 C.2 1 UNL11111111 0.0691 14 C -0.0967 2.1982 0.6517 C.3 1 UNL11111111 -0.4547 15 C 0.9998 0.1212 -0.2141 C.2 1 UNL11111111 -0.2372 16 C 2.3489 0.5721 0.0693 C.2 1 UNL11111111 -0.1159 17 C 3.4252 -0.1908 -0.1930 C.2 1 UNL11111111 -0.1959 18 C 4.8097 0.2092 0.0551 C.2 1 UNL11111111 0.0471 19 C 5.8116 -0.5533 -0.4133 C.2 1 UNL11111111 -0.2818 20 C 7.2703 -0.2636 -0.2422 C.3 1 UNL11111111 0.1836 21 C 5.0327 1.4667 0.8298 C.3 1 UNL11111111 -0.4566 22 C 7.8196 -0.9071 1.0321 C.3 1 UNL11111111 -0.4610 23 H -5.7283 -0.3089 -1.9772 H 1 UNL11111111 0.1424 24 H -6.8439 0.7719 -1.1363 H 1 UNL11111111 0.1362 25 H -7.3908 -1.5814 -0.5607 H 1 UNL11111111 0.1318 26 H -6.7900 -0.7662 0.8868 H 1 UNL11111111 0.1400 27 H -5.2572 -2.7027 -0.9586 H 1 UNL11111111 0.1495 28 H -5.6392 -2.9180 0.7562 H 1 UNL11111111 0.1441 29 H -6.0772 2.3355 0.5619 H 1 UNL11111111 0.1444 30 H -5.7066 1.0001 1.6631 H 1 UNL11111111 0.1479 31 H -4.4763 2.2128 1.2991 H 1 UNL11111111 0.1437 32 H -3.7368 1.1194 -2.1955 H 1 UNL11111111 0.1490 33 H -4.9325 2.3721 -1.8208 H 1 UNL11111111 0.1439 34 H -3.3930 2.3240 -0.9553 H 1 UNL11111111 0.1496 35 H -2.4595 0.8826 1.4840 H 1 UNL11111111 0.1520 36 H -2.0200 -2.0830 0.8742 H 1 UNL11111111 0.1627 37 H -3.0291 -3.4245 0.3289 H 1 UNL11111111 0.1531 38 H -3.2716 -2.7286 1.9408 H 1 UNL11111111 0.1572 39 H -1.4839 -0.2634 -1.2319 H 1 UNL11111111 0.1619 40 H 0.6167 2.8613 0.1414 H 1 UNL11111111 0.1584 41 H 0.1939 2.1544 1.7118 H 1 UNL11111111 0.1600 42 H -1.0759 2.6942 0.6023 H 1 UNL11111111 0.1569 43 H 0.9170 -0.8723 -0.6618 H 1 UNL11111111 0.1571 44 H 2.4485 1.5668 0.5052 H 1 UNL11111111 0.1460 45 H 3.3019 -1.1856 -0.6297 H 1 UNL11111111 0.1539 46 H 5.6151 -1.4771 -0.9585 H 1 UNL11111111 0.1640 47 H 7.5010 0.8265 -0.2835 H 1 UNL11111111 0.1164 48 H 4.4800 1.4484 1.7809 H 1 UNL11111111 0.1600 49 H 6.0859 1.6404 1.0832 H 1 UNL11111111 0.1535 50 H 4.6875 2.3439 0.2628 H 1 UNL11111111 0.1591 51 H 8.9012 -0.7429 1.1134 H 1 UNL11111111 0.1578 52 H 7.3329 -0.5036 1.9243 H 1 UNL11111111 0.1487 53 H 7.6633 -1.9937 1.0175 H 1 UNL11111111 0.1626 54 H 7.6364 -0.6436 -2.1616 H 1 UNL11111111 0.3127 @BOND 1 32 9 1 2 54 1 1 3 23 3 1 4 33 9 1 5 9 34 1 6 9 2 1 7 1 20 1 8 39 12 1 9 24 3 1 10 3 2 1 11 3 4 1 12 27 6 1 13 46 19 1 14 43 15 1 15 45 17 1 16 25 4 1 17 19 20 1 18 19 18 2 19 2 5 1 20 2 8 1 21 47 20 1 22 12 13 1 23 12 10 2 24 20 22 1 25 15 13 2 26 15 16 1 27 17 18 1 28 17 16 2 29 4 6 1 30 4 26 1 31 6 7 1 32 6 28 1 33 13 14 1 34 18 21 1 35 16 44 1 36 40 14 1 37 5 7 2 38 5 10 1 39 50 21 1 40 37 11 1 41 7 11 1 42 10 35 1 43 29 8 1 44 42 14 1 45 14 41 1 46 21 49 1 47 21 48 1 48 8 31 1 49 8 30 1 50 36 11 1 51 11 38 1 52 53 22 1 53 22 51 1 54 22 52 1