@MOLECULE 11-hydroxy-9,12-octadecadienoic acid 53 52 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3758 0.3821 1.3980 O.3 1 UNL1111111111 -0.5599 2 O 4.7646 1.2735 -0.1177 O.3 1 UNL1111111111 -0.5797 3 O 3.5739 0.5224 1.6043 O.2 1 UNL1111111111 -0.5060 4 C 0.9933 -2.7584 0.1550 C.3 1 UNL1111111111 -0.2696 5 C -0.3709 -2.3766 -0.4317 C.3 1 UNL1111111111 -0.2704 6 C 2.0776 -1.7922 -0.3342 C.3 1 UNL1111111111 -0.2773 7 C -1.4545 -3.3631 0.0207 C.3 1 UNL1111111111 -0.2592 8 C 3.4186 -2.0831 0.3504 C.3 1 UNL1111111111 -0.2550 9 C -2.8321 -2.9580 -0.5260 C.3 1 UNL1111111111 -0.2916 10 C 4.4763 -1.0472 -0.0423 C.3 1 UNL1111111111 -0.3477 11 C -0.0318 2.9134 0.5905 C.3 1 UNL1111111111 -0.2511 12 C 0.4417 1.5428 0.0890 C.3 1 UNL1111111111 -0.2772 13 C -3.3024 -1.6801 0.0905 C.2 1 UNL1111111111 -0.0918 14 C -1.4639 3.2522 0.1443 C.3 1 UNL1111111111 -0.2884 15 C 0.5860 1.4690 -1.4366 C.3 1 UNL1111111111 -0.2499 16 C -4.3005 0.6028 -0.0050 C.3 1 UNL1111111111 0.1598 17 C -3.8109 -0.6745 -0.6246 C.2 1 UNL1111111111 -0.2353 18 C -2.4210 2.1617 0.4984 C.2 1 UNL1111111111 -0.0976 19 C -3.3550 1.7189 -0.3464 C.2 1 UNL1111111111 -0.2725 20 C 4.1883 0.2698 0.6026 C.2 1 UNL1111111111 0.6519 21 C 1.8459 2.1775 -1.9328 C.3 1 UNL1111111111 -0.4407 22 H 0.9424 -2.7419 1.2608 H 1 UNL1111111111 0.1420 23 H 1.2526 -3.7955 -0.1239 H 1 UNL1111111111 0.1312 24 H -0.3200 -2.3478 -1.5351 H 1 UNL1111111111 0.1343 25 H -0.6475 -1.3495 -0.1181 H 1 UNL1111111111 0.1488 26 H 1.7690 -0.7487 -0.1194 H 1 UNL1111111111 0.1534 27 H 2.1825 -1.8596 -1.4323 H 1 UNL1111111111 0.1353 28 H -1.4861 -3.4112 1.1258 H 1 UNL1111111111 0.1403 29 H -1.2035 -4.3840 -0.3209 H 1 UNL1111111111 0.1303 30 H 3.2853 -2.0863 1.4528 H 1 UNL1111111111 0.1590 31 H 3.7691 -3.0977 0.0834 H 1 UNL1111111111 0.1403 32 H -2.7922 -2.8890 -1.6309 H 1 UNL1111111111 0.1434 33 H -3.5712 -3.7583 -0.3078 H 1 UNL1111111111 0.1465 34 H 4.5314 -0.9370 -1.1478 H 1 UNL1111111111 0.1829 35 H 5.4900 -1.3855 0.2657 H 1 UNL1111111111 0.1762 36 H 0.0274 2.9332 1.6962 H 1 UNL1111111111 0.1363 37 H 0.6594 3.7008 0.2358 H 1 UNL1111111111 0.1334 38 H -0.2684 0.7619 0.4289 H 1 UNL1111111111 0.1425 39 H 1.4075 1.2945 0.5749 H 1 UNL1111111111 0.1465 40 H -3.2131 -1.6251 1.1778 H 1 UNL1111111111 0.1646 41 H -1.4734 3.4595 -0.9449 H 1 UNL1111111111 0.1448 42 H -1.7875 4.1998 0.6243 H 1 UNL1111111111 0.1437 43 H -0.3100 1.9013 -1.9211 H 1 UNL1111111111 0.1387 44 H 0.6054 0.4080 -1.7542 H 1 UNL1111111111 0.1282 45 H -5.3420 0.8341 -0.3422 H 1 UNL1111111111 0.1230 46 H -3.9004 -0.7050 -1.7065 H 1 UNL1111111111 0.1473 47 H -2.2958 1.7387 1.4971 H 1 UNL1111111111 0.1558 48 H -3.4727 2.1157 -1.3505 H 1 UNL1111111111 0.1509 49 H 2.7527 1.7280 -1.5112 H 1 UNL1111111111 0.1439 50 H 1.9295 2.1215 -3.0231 H 1 UNL1111111111 0.1372 51 H 1.8434 3.2370 -1.6559 H 1 UNL1111111111 0.1402 52 H -4.5460 1.2227 1.8636 H 1 UNL1111111111 0.3132 53 H 4.6200 2.1723 0.2642 H 1 UNL1111111111 0.3553 @BOND 1 1 16 1 2 1 52 1 3 2 20 1 4 2 53 1 5 3 20 2 6 4 5 1 7 4 6 1 8 4 22 1 9 4 23 1 10 5 7 1 11 5 24 1 12 5 25 1 13 6 8 1 14 6 26 1 15 6 27 1 16 7 9 1 17 7 28 1 18 7 29 1 19 8 10 1 20 8 30 1 21 8 31 1 22 9 13 1 23 9 32 1 24 9 33 1 25 10 20 1 26 10 34 1 27 10 35 1 28 11 12 1 29 11 14 1 30 11 36 1 31 11 37 1 32 12 15 1 33 12 38 1 34 12 39 1 35 13 17 2 36 13 40 1 37 14 18 1 38 14 41 1 39 14 42 1 40 15 21 1 41 15 43 1 42 15 44 1 43 16 17 1 44 16 19 1 45 16 45 1 46 17 46 1 47 18 19 2 48 18 47 1 49 19 48 1 50 21 49 1 51 21 50 1 52 21 51 1