@MOLECULE (11e,13r)-13-hydroxy-10-oxo-11-octadecenoic acid 54 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.4613 2.0567 0.6224 O.3 1 UNL1111111111 -0.5513 2 O -1.5332 2.9076 0.3303 O.2 1 UNL1111111111 -0.4514 3 O 10.3622 -0.7467 0.5901 O.3 1 UNL1111111111 -0.5750 4 O 9.1066 -2.1733 -0.5692 O.2 1 UNL1111111111 -0.5062 5 C 3.1774 0.8507 0.1132 C.3 1 UNL1111111111 -0.2739 6 C 4.3065 -0.0840 -0.3369 C.3 1 UNL1111111111 -0.2722 7 C 1.8545 0.4682 -0.5622 C.3 1 UNL1111111111 -0.2750 8 C 5.6298 0.2955 0.3404 C.3 1 UNL1111111111 -0.2702 9 C 0.7283 1.4042 -0.1107 C.3 1 UNL1111111111 -0.2523 10 C 6.7517 -0.6428 -0.1168 C.3 1 UNL1111111111 -0.2575 11 C -0.5984 1.0061 -0.7628 C.3 1 UNL1111111111 -0.3816 12 C -7.0204 -0.7253 -0.2027 C.3 1 UNL1111111111 -0.2705 13 C -5.7114 -0.1373 0.3332 C.3 1 UNL1111111111 -0.2870 14 C -7.2224 -2.1546 0.3143 C.3 1 UNL1111111111 -0.2730 15 C -5.5329 1.3121 -0.1485 C.3 1 UNL1111111111 0.1280 16 C 8.0780 -0.2538 0.5401 C.3 1 UNL1111111111 -0.3478 17 C -8.5316 -2.7461 -0.2252 C.3 1 UNL1111111111 -0.2494 18 C -1.7254 1.8864 -0.2847 C.2 1 UNL1111111111 0.4768 19 C -4.1372 1.7940 0.1247 C.2 1 UNL1111111111 -0.0942 20 C -3.0886 1.4159 -0.6119 C.2 1 UNL1111111111 -0.3350 21 C -8.7388 -4.1707 0.2889 C.3 1 UNL1111111111 -0.4402 22 C 9.1660 -1.1785 0.1027 C.2 1 UNL1111111111 0.6471 23 H 3.4340 1.9000 -0.1257 H 1 UNL1111111111 0.1393 24 H 3.0660 0.8103 1.2131 H 1 UNL1111111111 0.1388 25 H 4.0466 -1.1329 -0.1003 H 1 UNL1111111111 0.1383 26 H 4.4175 -0.0406 -1.4368 H 1 UNL1111111111 0.1383 27 H 1.5980 -0.5804 -0.3208 H 1 UNL1111111111 0.1357 28 H 1.9658 0.5091 -1.6618 H 1 UNL1111111111 0.1362 29 H 5.8871 1.3449 0.1028 H 1 UNL1111111111 0.1386 30 H 5.5172 0.2507 1.4401 H 1 UNL1111111111 0.1385 31 H 0.9708 2.4566 -0.3598 H 1 UNL1111111111 0.1536 32 H 0.6278 1.3859 0.9922 H 1 UNL1111111111 0.1488 33 H 6.8499 -0.6176 -1.2205 H 1 UNL1111111111 0.1520 34 H 6.4989 -1.6948 0.1270 H 1 UNL1111111111 0.1546 35 H -0.8284 -0.0568 -0.5475 H 1 UNL1111111111 0.1637 36 H -0.5204 1.0795 -1.8669 H 1 UNL1111111111 0.1661 37 H -7.0246 -0.7169 -1.3078 H 1 UNL1111111111 0.1322 38 H -7.8689 -0.0830 0.1106 H 1 UNL1111111111 0.1558 39 H -4.8504 -0.7543 0.0192 H 1 UNL1111111111 0.1442 40 H -5.7195 -0.1493 1.4431 H 1 UNL1111111111 0.1637 41 H -7.2356 -2.1589 1.4207 H 1 UNL1111111111 0.1401 42 H -6.3693 -2.7924 0.0185 H 1 UNL1111111111 0.1339 43 H -5.8069 1.4264 -1.2231 H 1 UNL1111111111 0.1295 44 H 8.3498 0.7969 0.2950 H 1 UNL1111111111 0.1822 45 H 7.9929 -0.2746 1.6491 H 1 UNL1111111111 0.1815 46 H -9.3852 -2.1084 0.0743 H 1 UNL1111111111 0.1365 47 H -8.5230 -2.7406 -1.3312 H 1 UNL1111111111 0.1321 48 H -4.0337 2.4672 0.9827 H 1 UNL1111111111 0.1780 49 H -3.1754 0.7500 -1.4659 H 1 UNL1111111111 0.1645 50 H -8.7832 -4.1992 1.3835 H 1 UNL1111111111 0.1439 51 H -7.9248 -4.8331 -0.0255 H 1 UNL1111111111 0.1410 52 H -9.6745 -4.5971 -0.0893 H 1 UNL1111111111 0.1407 53 H -6.4397 3.0022 0.3807 H 1 UNL1111111111 0.3140 54 H 11.1258 -1.3187 0.3369 H 1 UNL1111111111 0.3559 @BOND 1 1 15 1 2 1 53 1 3 2 18 2 4 3 22 1 5 3 54 1 6 4 22 2 7 5 6 1 8 5 7 1 9 5 23 1 10 5 24 1 11 6 8 1 12 6 25 1 13 6 26 1 14 7 9 1 15 7 27 1 16 7 28 1 17 8 10 1 18 8 29 1 19 8 30 1 20 9 11 1 21 9 31 1 22 9 32 1 23 10 16 1 24 10 33 1 25 10 34 1 26 11 18 1 27 11 35 1 28 11 36 1 29 12 13 1 30 12 14 1 31 12 37 1 32 12 38 1 33 13 15 1 34 13 39 1 35 13 40 1 36 14 17 1 37 14 41 1 38 14 42 1 39 15 19 1 40 15 43 1 41 16 22 1 42 16 44 1 43 16 45 1 44 17 21 1 45 17 46 1 46 17 47 1 47 18 20 1 48 19 20 2 49 19 48 1 50 20 49 1 51 21 50 1 52 21 51 1 53 21 52 1