@MOLECULE 2-octadecynoic acid 52 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -10.0827 -0.4851 1.1641 O.3 1 UNL1111111111 -0.5388 2 O -9.8313 -1.5042 -0.8033 O.2 1 UNL1111111111 -0.4816 3 C 2.8769 -0.3059 -0.0587 C.3 1 UNL1111111111 -0.2721 4 C 1.6835 0.6562 -0.1230 C.3 1 UNL1111111111 -0.2730 5 C 4.1991 0.4723 -0.0429 C.3 1 UNL1111111111 -0.2727 6 C 0.3589 -0.1169 -0.1326 C.3 1 UNL1111111111 -0.2732 7 C 5.3931 -0.4892 0.0115 C.3 1 UNL1111111111 -0.2715 8 C -0.8337 0.8476 -0.1607 C.3 1 UNL1111111111 -0.2745 9 C 6.7153 0.2886 0.0179 C.3 1 UNL1111111111 -0.2723 10 C -2.1583 0.0734 -0.1637 C.3 1 UNL1111111111 -0.2709 11 C 7.9092 -0.6729 0.0760 C.3 1 UNL1111111111 -0.2746 12 C -3.3448 1.0447 -0.1277 C.3 1 UNL1111111111 -0.2754 13 C 9.2317 0.1041 0.0691 C.3 1 UNL1111111111 -0.2722 14 C -4.6720 0.2800 -0.1036 C.3 1 UNL1111111111 -0.2529 15 C 10.4270 -0.8555 0.1435 C.3 1 UNL1111111111 -0.2510 16 C -5.8577 1.2636 -0.0473 C.3 1 UNL1111111111 -0.2691 17 C 11.7472 -0.0850 0.1194 C.3 1 UNL1111111111 -0.4397 18 C -7.1015 0.5567 -0.0139 C.1 1 UNL1111111111 0.0957 19 C -8.1544 -0.0448 0.0107 C.1 1 UNL1111111111 -0.2541 20 C -9.3808 -0.7516 0.0242 C.2 1 UNL1111111111 0.6876 21 H 2.8545 -0.9963 -0.9222 H 1 UNL1111111111 0.1369 22 H 2.8025 -0.9434 0.8419 H 1 UNL1111111111 0.1368 23 H 1.7577 1.2904 -1.0259 H 1 UNL1111111111 0.1366 24 H 1.7112 1.3487 0.7383 H 1 UNL1111111111 0.1364 25 H 4.2713 1.1150 -0.9400 H 1 UNL1111111111 0.1365 26 H 4.2254 1.1578 0.8246 H 1 UNL1111111111 0.1364 27 H 0.3204 -0.7923 -1.0073 H 1 UNL1111111111 0.1376 28 H 0.2954 -0.7697 0.7580 H 1 UNL1111111111 0.1375 29 H 5.3247 -1.1274 0.9121 H 1 UNL1111111111 0.1365 30 H 5.3641 -1.1788 -0.8524 H 1 UNL1111111111 0.1366 31 H -0.7731 1.4996 -1.0521 H 1 UNL1111111111 0.1367 32 H -0.7920 1.5243 0.7134 H 1 UNL1111111111 0.1366 33 H 6.7851 0.9247 -0.8840 H 1 UNL1111111111 0.1365 34 H 6.7441 0.9801 0.8804 H 1 UNL1111111111 0.1364 35 H -2.2180 -0.5716 -1.0610 H 1 UNL1111111111 0.1394 36 H -2.1986 -0.6110 0.7044 H 1 UNL1111111111 0.1392 37 H 7.8758 -1.3706 -0.7813 H 1 UNL1111111111 0.1364 38 H 7.8444 -1.3025 0.9828 H 1 UNL1111111111 0.1364 39 H -3.2649 1.6996 0.7609 H 1 UNL1111111111 0.1387 40 H -3.3055 1.7172 -1.0054 H 1 UNL1111111111 0.1388 41 H 9.3023 0.7249 -0.8432 H 1 UNL1111111111 0.1365 42 H 9.2618 0.8106 0.9191 H 1 UNL1111111111 0.1364 43 H -4.7586 -0.3667 -0.9982 H 1 UNL1111111111 0.1497 44 H -4.7051 -0.4021 0.7679 H 1 UNL1111111111 0.1483 45 H 10.3636 -1.4679 1.0626 H 1 UNL1111111111 0.1335 46 H 10.3913 -1.5705 -0.7000 H 1 UNL1111111111 0.1337 47 H -5.7569 1.9269 0.8464 H 1 UNL1111111111 0.1744 48 H -5.8194 1.9522 -0.9268 H 1 UNL1111111111 0.1755 49 H 11.8208 0.6092 0.9637 H 1 UNL1111111111 0.1423 50 H 11.8507 0.5015 -0.8002 H 1 UNL1111111111 0.1423 51 H 12.6044 -0.7648 0.1758 H 1 UNL1111111111 0.1402 52 H -10.9477 -0.9660 1.2003 H 1 UNL1111111111 0.3506 @BOND 1 1 20 1 2 1 52 1 3 2 20 2 4 3 4 1 5 3 5 1 6 3 21 1 7 3 22 1 8 4 6 1 9 4 23 1 10 4 24 1 11 5 7 1 12 5 25 1 13 5 26 1 14 6 8 1 15 6 27 1 16 6 28 1 17 7 9 1 18 7 29 1 19 7 30 1 20 8 10 1 21 8 31 1 22 8 32 1 23 9 11 1 24 9 33 1 25 9 34 1 26 10 12 1 27 10 35 1 28 10 36 1 29 11 13 1 30 11 37 1 31 11 38 1 32 12 14 1 33 12 39 1 34 12 40 1 35 13 15 1 36 13 41 1 37 13 42 1 38 14 16 1 39 14 43 1 40 14 44 1 41 15 17 1 42 15 45 1 43 15 46 1 44 16 18 1 45 16 47 1 46 16 48 1 47 17 49 1 48 17 50 1 49 17 51 1 50 18 19 3 51 19 20 1