@MOLECULE (9z)-2-amino-9-octadecenoic acid 56 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6927 1.5092 -1.2771 O.3 1 UNL1111111111 -0.5622 2 OXT 3.8218 2.6225 0.2895 O.2 1 UNL1111111111 -0.5186 3 N 2.7301 0.9208 2.2930 N.3 1 UNL1111111111 -0.6272 4 C -1.5253 2.0722 0.0293 C.3 1 UNL1111111111 -0.2673 5 C -2.3398 1.8370 -1.2491 C.3 1 UNL1111111111 -0.2673 6 C -0.0659 1.6553 -0.1903 C.3 1 UNL1111111111 -0.2758 7 C -0.0433 -2.6474 0.3091 C.3 1 UNL1111111111 -0.2739 8 C -1.4518 -2.2288 -0.1288 C.3 1 UNL1111111111 -0.2747 9 C -3.7986 2.2896 -1.1016 C.3 1 UNL1111111111 -0.2641 10 C 0.9973 -2.2389 -0.7404 C.3 1 UNL1111111111 -0.2746 11 C -2.5070 -2.7845 0.8358 C.3 1 UNL1111111111 -0.2630 12 C 0.7248 1.7249 1.1181 C.3 1 UNL1111111111 -0.2770 13 C 2.4179 -2.5160 -0.2318 C.3 1 UNL1111111111 -0.2750 14 C -4.5555 1.5256 -0.0013 C.3 1 UNL1111111111 -0.2778 15 C -3.9108 -2.2686 0.4805 C.3 1 UNL1111111111 -0.2821 16 CA 2.0927 1.0293 0.9756 C.3 1 UNL1111111111 -0.0088 17 C 3.4621 -1.9185 -1.1836 C.3 1 UNL1111111111 -0.2584 18 C -4.4800 0.0499 -0.2234 C.2 1 UNL1111111111 -0.1644 19 C -4.0069 -0.7929 0.6978 C.2 1 UNL1111111111 -0.1659 20 C 4.8726 -2.0778 -0.6174 C.3 1 UNL1111111111 -0.4391 21 C 2.9652 1.8255 0.0125 C.2 1 UNL1111111111 0.5824 22 H -1.9642 1.4887 0.8619 H 1 UNL1111111111 0.1408 23 H -1.5841 3.1326 0.3324 H 1 UNL1111111111 0.1359 24 H -2.3108 0.7623 -1.5173 H 1 UNL1111111111 0.1418 25 H -1.8725 2.3737 -2.0965 H 1 UNL1111111111 0.1340 26 H -0.0299 0.6273 -0.6024 H 1 UNL1111111111 0.1458 27 H 0.4017 2.2990 -0.9603 H 1 UNL1111111111 0.1487 28 H -0.0025 -3.7395 0.4745 H 1 UNL1111111111 0.1337 29 H 0.1973 -2.1839 1.2854 H 1 UNL1111111111 0.1412 30 H -1.6567 -2.5797 -1.1562 H 1 UNL1111111111 0.1351 31 H -1.5248 -1.1233 -0.1685 H 1 UNL1111111111 0.1469 32 H -4.3204 2.1564 -2.0689 H 1 UNL1111111111 0.1341 33 H -3.8348 3.3738 -0.8850 H 1 UNL1111111111 0.1341 34 H 0.8201 -2.7844 -1.6856 H 1 UNL1111111111 0.1362 35 H 0.8824 -1.1670 -0.9926 H 1 UNL1111111111 0.1394 36 H -2.2547 -2.5051 1.8761 H 1 UNL1111111111 0.1380 37 H -2.4992 -3.8900 0.8074 H 1 UNL1111111111 0.1335 38 H 0.1648 1.2210 1.9357 H 1 UNL1111111111 0.1684 39 H 0.8480 2.7740 1.4466 H 1 UNL1111111111 0.1475 40 H 2.5493 -2.1021 0.7860 H 1 UNL1111111111 0.1374 41 H 2.5780 -3.6051 -0.1289 H 1 UNL1111111111 0.1355 42 H -5.6183 1.8467 0.0086 H 1 UNL1111111111 0.1429 43 H -4.1571 1.8085 0.9931 H 1 UNL1111111111 0.1421 44 H -4.6687 -2.7836 1.1078 H 1 UNL1111111111 0.1453 45 H -4.1583 -2.5438 -0.5636 H 1 UNL1111111111 0.1431 46 HA 1.9438 -0.0138 0.5704 H 1 UNL1111111111 0.1900 47 H 3.2456 -0.8474 -1.3664 H 1 UNL1111111111 0.1434 48 H 3.3930 -2.4077 -2.1735 H 1 UNL1111111111 0.1350 49 H -4.8297 -0.2858 -1.1970 H 1 UNL1111111111 0.1433 50 H -3.6543 -0.4509 1.6688 H 1 UNL1111111111 0.1431 51 H 5.1268 -3.1336 -0.4713 H 1 UNL1111111111 0.1422 52 H 4.9792 -1.5776 0.3507 H 1 UNL1111111111 0.1381 53 H 5.6219 -1.6503 -1.2931 H 1 UNL1111111111 0.1419 54 H1 3.6034 0.4179 2.2571 H 1 UNL1111111111 0.2577 55 H2 2.8914 1.8222 2.7185 H 1 UNL1111111111 0.2638 56 H 3.2408 2.0031 -1.9358 H 1 UNL1111111111 0.3549 @BOND 1 1 21 1 2 1 56 1 3 2 21 2 4 3 16 1 5 3 54 1 6 3 55 1 7 4 5 1 8 4 6 1 9 4 22 1 10 4 23 1 11 5 9 1 12 5 24 1 13 5 25 1 14 6 12 1 15 6 26 1 16 6 27 1 17 7 8 1 18 7 10 1 19 7 28 1 20 7 29 1 21 8 11 1 22 8 30 1 23 8 31 1 24 9 14 1 25 9 32 1 26 9 33 1 27 10 13 1 28 10 34 1 29 10 35 1 30 11 15 1 31 11 36 1 32 11 37 1 33 12 16 1 34 12 38 1 35 12 39 1 36 13 17 1 37 13 40 1 38 13 41 1 39 14 18 1 40 14 42 1 41 14 43 1 42 15 19 1 43 15 44 1 44 15 45 1 45 16 21 1 46 16 46 1 47 17 20 1 48 17 47 1 49 17 48 1 50 18 19 2 51 18 49 1 52 19 50 1 53 20 51 1 54 20 52 1 55 20 53 1