@MOLECULE (2s,3r,4e,14z)-2-amino-4,14-octadecadiene-1,3-diol 56 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.4092 -0.5764 -1.0852 O.3 1 UNL1111 -0.5854 2 O 5.5973 1.5185 1.8953 O.3 1 UNL1111 -0.5520 3 N 7.5686 1.9735 -0.2644 N.3 1 UNL1111 -0.6265 4 C -0.9149 -0.9531 0.4673 C.3 1 UNL1111 -0.2724 5 C -2.2551 -1.4908 -0.0494 C.3 1 UNL1111 -0.2720 6 C 0.2578 -1.6361 -0.2473 C.3 1 UNL1111 -0.2768 7 C -3.4186 -0.8845 0.7450 C.3 1 UNL1111 -0.2738 8 C 1.5910 -1.0599 0.2424 C.3 1 UNL1111 -0.2616 9 C -4.7642 -1.3574 0.1836 C.3 1 UNL1111 -0.2618 10 C 2.7750 -1.7959 -0.4036 C.3 1 UNL1111 -0.2876 11 C -5.9245 -0.8079 1.0296 C.3 1 UNL1111 -0.2803 12 C 4.0613 -1.1985 0.0617 C.2 1 UNL1111 -0.1056 13 C 6.3008 -0.1985 -0.2776 C.3 1 UNL1111 0.1073 14 CA 6.2443 1.3481 -0.4435 C.3 1 UNL1111 -0.0181 15 C 5.0432 -0.8392 -0.7688 C.2 1 UNL1111 -0.2758 16 C -7.2293 -1.1190 0.3693 C.2 1 UNL1111 -0.1654 17 C 5.2672 1.9451 0.5906 C.3 1 UNL1111 -0.0149 18 C -7.8411 -0.3239 -0.5140 C.2 1 UNL1111 -0.1655 19 C -7.3145 0.9938 -0.9848 C.3 1 UNL1111 -0.2804 20 C -7.9204 2.1326 -0.1475 C.3 1 UNL1111 -0.2400 21 C -7.3560 3.4848 -0.5807 C.3 1 UNL1111 -0.4413 22 H -0.8373 -1.1146 1.5590 H 1 UNL1111 0.1376 23 H -0.8653 0.1418 0.3187 H 1 UNL1111 0.1368 24 H -2.2791 -2.5937 0.0283 H 1 UNL1111 0.1366 25 H -2.3665 -1.2601 -1.1252 H 1 UNL1111 0.1372 26 H 0.2245 -2.7272 -0.0690 H 1 UNL1111 0.1372 27 H 0.1646 -1.5053 -1.3414 H 1 UNL1111 0.1367 28 H -3.3639 0.2200 0.7142 H 1 UNL1111 0.1365 29 H -3.3331 -1.1631 1.8120 H 1 UNL1111 0.1373 30 H 1.6467 0.0202 0.0080 H 1 UNL1111 0.1405 31 H 1.6547 -1.1340 1.3448 H 1 UNL1111 0.1407 32 H -4.8067 -2.4618 0.1595 H 1 UNL1111 0.1384 33 H -4.8755 -1.0284 -0.8670 H 1 UNL1111 0.1406 34 H 2.6824 -1.7646 -1.5073 H 1 UNL1111 0.1472 35 H 2.7457 -2.8734 -0.1354 H 1 UNL1111 0.1526 36 H -5.8899 -1.2437 2.0477 H 1 UNL1111 0.1409 37 H -5.8043 0.2845 1.1765 H 1 UNL1111 0.1472 38 H 4.1438 -1.0615 1.1430 H 1 UNL1111 0.1564 39 H 6.5529 -0.4779 0.7716 H 1 UNL1111 0.1414 40 HA 5.8834 1.5952 -1.4751 H 1 UNL1111 0.1542 41 H 4.9848 -0.9658 -1.8472 H 1 UNL1111 0.1609 42 H -7.6653 -2.0746 0.6583 H 1 UNL1111 0.1404 43 H1 5.2668 3.0485 0.5441 H 1 UNL1111 0.1329 44 H2 4.2408 1.5583 0.4496 H 1 UNL1111 0.1420 45 H -8.7997 -0.6056 -0.9489 H 1 UNL1111 0.1398 46 H -6.2081 1.0306 -0.9270 H 1 UNL1111 0.1477 47 H -7.5542 1.1444 -2.0563 H 1 UNL1111 0.1413 48 H1 8.0383 1.6136 0.5535 H 1 UNL1111 0.2438 49 H2 8.1650 1.7777 -1.0596 H 1 UNL1111 0.2617 50 H -7.7135 1.9586 0.9257 H 1 UNL1111 0.1372 51 H -9.0220 2.1282 -0.2466 H 1 UNL1111 0.1353 52 H 7.4034 -1.5367 -1.2545 H 1 UNL1111 0.3259 53 H -7.5734 3.6910 -1.6347 H 1 UNL1111 0.1428 54 H -6.2682 3.5244 -0.4544 H 1 UNL1111 0.1425 55 H -7.7858 4.3016 0.0097 H 1 UNL1111 0.1414 56 H 6.3978 1.9828 2.2114 H 1 UNL1111 0.3181 @BOND 1 1 13 1 2 1 52 1 3 2 17 1 4 2 56 1 5 3 14 1 6 3 48 1 7 3 49 1 8 4 5 1 9 4 6 1 10 4 22 1 11 4 23 1 12 5 7 1 13 5 24 1 14 5 25 1 15 6 8 1 16 6 26 1 17 6 27 1 18 7 9 1 19 7 28 1 20 7 29 1 21 8 10 1 22 8 30 1 23 8 31 1 24 9 11 1 25 9 32 1 26 9 33 1 27 10 12 1 28 10 34 1 29 10 35 1 30 11 16 1 31 11 36 1 32 11 37 1 33 12 15 2 34 12 38 1 35 13 14 1 36 13 15 1 37 13 39 1 38 14 17 1 39 14 40 1 40 15 41 1 41 16 18 2 42 16 42 1 43 17 43 1 44 17 44 1 45 18 19 1 46 18 45 1 47 19 20 1 48 19 46 1 49 19 47 1 50 20 21 1 51 20 50 1 52 20 51 1 53 21 53 1 54 21 54 1 55 21 55 1