@MOLECULE beyer-15-en-18-oic acid 52 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0214 -1.8056 1.0629 O.3 1 UNL1111111111 -0.5677 2 O 3.8740 0.1881 1.5060 O.2 1 UNL1111111111 -0.5316 3 C -1.0943 0.6478 -0.4431 C.3 1 UNL1111111111 -0.1399 4 C 0.3886 0.7766 0.0321 C.3 1 UNL1111111111 0.0705 5 C -1.6734 -0.7887 -0.3070 C.3 1 UNL1111111111 0.0554 6 C 1.1954 -0.2958 -0.7593 C.3 1 UNL1111111111 -0.1258 7 C -3.0518 -0.7679 -1.0472 C.3 1 UNL1111111111 -0.3199 8 C -3.9134 -0.0266 0.0156 C.3 1 UNL1111111111 0.0825 9 C -0.7560 -1.8621 -0.8836 C.3 1 UNL1111111111 -0.2980 10 C -2.0212 1.6656 0.2612 C.3 1 UNL1111111111 -0.2770 11 C 0.6873 -1.6996 -0.4014 C.3 1 UNL1111111111 -0.2747 12 C 2.7334 -0.1645 -0.6412 C.3 1 UNL1111111111 0.0045 13 C 0.8978 2.1806 -0.3775 C.3 1 UNL1111111111 -0.2976 14 C -3.5169 1.4648 -0.0504 C.3 1 UNL1111111111 -0.2878 15 C -2.1212 -1.0630 1.1213 C.2 1 UNL1111111111 -0.1639 16 C 0.5210 0.6232 1.5486 C.3 1 UNL1111111111 -0.4689 17 C 3.1645 1.2747 -0.9969 C.3 1 UNL1111111111 -0.2782 18 C 2.4082 2.3238 -0.1817 C.3 1 UNL1111111111 -0.2660 19 C -3.3768 -0.6302 1.3059 C.2 1 UNL1111111111 -0.1906 20 C -5.4070 -0.2274 -0.1727 C.3 1 UNL1111111111 -0.4670 21 C 3.4318 -1.1229 -1.6242 C.3 1 UNL1111111111 -0.4590 22 C 3.2579 -0.5039 0.7363 C.2 1 UNL1111111111 0.6401 23 H -1.1019 0.8878 -1.5368 H 1 UNL1111111111 0.1324 24 H 0.9695 -0.1209 -1.8462 H 1 UNL1111111111 0.1442 25 H -3.0198 -0.2550 -2.0121 H 1 UNL1111111111 0.1370 26 H -3.4242 -1.7836 -1.2308 H 1 UNL1111111111 0.1396 27 H -0.7868 -1.8238 -1.9903 H 1 UNL1111111111 0.1380 28 H -1.1339 -2.8658 -0.6093 H 1 UNL1111111111 0.1437 29 H -1.7284 2.6922 -0.0227 H 1 UNL1111111111 0.1309 30 H -1.8779 1.5968 1.3578 H 1 UNL1111111111 0.1485 31 H 0.7515 -1.8772 0.6902 H 1 UNL1111111111 0.1564 32 H 1.3266 -2.4792 -0.8552 H 1 UNL1111111111 0.1438 33 H 0.3759 2.9536 0.2174 H 1 UNL1111111111 0.1404 34 H 0.6393 2.3817 -1.4331 H 1 UNL1111111111 0.1343 35 H -4.1223 2.0486 0.6654 H 1 UNL1111111111 0.1367 36 H -3.7542 1.8635 -1.0522 H 1 UNL1111111111 0.1361 37 H -1.4684 -1.5398 1.8228 H 1 UNL1111111111 0.1475 38 H 0.2489 -0.3826 1.8845 H 1 UNL1111111111 0.1518 39 H 1.5426 0.8203 1.8937 H 1 UNL1111111111 0.1574 40 H -0.1260 1.3283 2.0831 H 1 UNL1111111111 0.1486 41 H 2.9964 1.4480 -2.0770 H 1 UNL1111111111 0.1422 42 H 4.2540 1.3921 -0.8327 H 1 UNL1111111111 0.1484 43 H 2.6732 2.2327 0.8921 H 1 UNL1111111111 0.1598 44 H 2.7339 3.3386 -0.4783 H 1 UNL1111111111 0.1334 45 H -3.9754 -0.6577 2.1916 H 1 UNL1111111111 0.1461 46 H -5.7388 0.1338 -1.1514 H 1 UNL1111111111 0.1464 47 H -5.6772 -1.2881 -0.1042 H 1 UNL1111111111 0.1502 48 H -5.9836 0.3059 0.5918 H 1 UNL1111111111 0.1476 49 H 3.0680 -0.9761 -2.6470 H 1 UNL1111111111 0.1531 50 H 4.5171 -0.9697 -1.6340 H 1 UNL1111111111 0.1510 51 H 3.2564 -2.1751 -1.3612 H 1 UNL1111111111 0.1663 52 H 3.3784 -2.0552 1.9493 H 1 UNL1111111111 0.3487 @BOND 1 1 22 1 2 1 52 1 3 2 22 2 4 3 4 1 5 3 5 1 6 3 10 1 7 3 23 1 8 4 6 1 9 4 13 1 10 4 16 1 11 5 7 1 12 5 9 1 13 5 15 1 14 6 11 1 15 6 12 1 16 6 24 1 17 7 8 1 18 7 25 1 19 7 26 1 20 8 14 1 21 8 19 1 22 8 20 1 23 9 11 1 24 9 27 1 25 9 28 1 26 10 14 1 27 10 29 1 28 10 30 1 29 11 31 1 30 11 32 1 31 12 17 1 32 12 21 1 33 12 22 1 34 13 18 1 35 13 33 1 36 13 34 1 37 14 35 1 38 14 36 1 39 15 19 2 40 15 37 1 41 16 38 1 42 16 39 1 43 16 40 1 44 17 18 1 45 17 41 1 46 17 42 1 47 18 43 1 48 18 44 1 49 19 45 1 50 20 46 1 51 20 47 1 52 20 48 1 53 21 49 1 54 21 50 1 55 21 51 1