@MOLECULE (2r,3r)-2-hexyl-3-hydroxytridecanoic acid 60 59 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.2828 -0.4621 -0.0109 C.3 1 UNL1111111111 -0.4398 2 C 10.0058 0.2252 -0.4948 C.3 1 UNL1111111111 -0.2510 3 C 8.7617 -0.4883 0.0515 C.3 1 UNL1111111111 -0.2720 4 C 7.4818 0.2036 -0.4336 C.3 1 UNL1111111111 -0.2751 5 C 6.2396 -0.5169 0.1057 C.3 1 UNL1111111111 -0.2718 6 C 4.9609 0.1751 -0.3820 C.3 1 UNL1111111111 -0.2727 7 C 3.7143 -0.5512 0.1390 C.3 1 UNL1111111111 -0.2731 8 C 2.4425 0.1646 -0.3328 C.3 1 UNL1111111111 -0.2741 9 C 1.1889 -0.5666 0.1602 C.3 1 UNL1111111111 -0.2573 10 C -0.0755 0.1794 -0.2792 C.3 1 UNL1111111111 -0.3437 11 C -1.3215 -0.5403 0.2566 C.3 1 UNL1111111111 0.1683 12 O -1.3157 -0.5666 1.6578 O.3 1 UNL1111111111 -0.5623 13 C -2.6193 0.1380 -0.2609 C.3 1 UNL1111111111 -0.2609 14 C -3.8496 -0.6343 0.2394 C.3 1 UNL1111111111 -0.2593 15 C -5.1284 -0.1507 -0.4509 C.3 1 UNL1111111111 -0.2783 16 C -6.3562 -0.8771 0.1107 C.3 1 UNL1111111111 -0.2722 17 C -7.6301 -0.3842 -0.5869 C.3 1 UNL1111111111 -0.2727 18 C -8.8706 -1.0931 -0.0286 C.3 1 UNL1111111111 -0.2517 19 C -10.1396 -0.5778 -0.7078 C.3 1 UNL1111111111 -0.4400 20 C -2.6829 1.5402 0.2710 C.2 1 UNL1111111111 0.6548 21 O -2.3157 1.9474 1.3468 O.2 1 UNL1111111111 -0.5390 22 O -3.2229 2.3898 -0.6364 O.3 1 UNL1111111111 -0.5552 23 H 11.3486 -0.4595 1.0829 H 1 UNL1111111111 0.1425 24 H 11.3251 -1.5060 -0.3410 H 1 UNL1111111111 0.1421 25 H 12.1760 0.0418 -0.3959 H 1 UNL1111111111 0.1398 26 H 10.0037 1.2856 -0.1792 H 1 UNL1111111111 0.1337 27 H 9.9793 0.2377 -1.6007 H 1 UNL1111111111 0.1332 28 H 8.7646 -1.5478 -0.2653 H 1 UNL1111111111 0.1362 29 H 8.7891 -0.5032 1.1570 H 1 UNL1111111111 0.1369 30 H 7.4769 1.2609 -0.1096 H 1 UNL1111111111 0.1367 31 H 7.4579 0.2249 -1.5390 H 1 UNL1111111111 0.1356 32 H 6.2449 -1.5746 -0.2170 H 1 UNL1111111111 0.1359 33 H 6.2630 -0.5367 1.2113 H 1 UNL1111111111 0.1377 34 H 4.9516 1.2300 -0.0491 H 1 UNL1111111111 0.1373 35 H 4.9461 0.2055 -1.4875 H 1 UNL1111111111 0.1345 36 H 3.7128 -1.6004 -0.2094 H 1 UNL1111111111 0.1353 37 H 3.7353 -0.5990 1.2440 H 1 UNL1111111111 0.1401 38 H 2.4414 1.2085 0.0345 H 1 UNL1111111111 0.1386 39 H 2.4337 0.2298 -1.4366 H 1 UNL1111111111 0.1334 40 H 1.1767 -1.6045 -0.2205 H 1 UNL1111111111 0.1349 41 H 1.2021 -0.6541 1.2660 H 1 UNL1111111111 0.1567 42 H -0.0423 1.2204 0.0979 H 1 UNL1111111111 0.1539 43 H -0.1151 0.2504 -1.3808 H 1 UNL1111111111 0.1446 44 H -1.3155 -1.6230 -0.0093 H 1 UNL1111111111 0.1466 45 H -1.4301 0.3413 2.0262 H 1 UNL1111111111 0.3461 46 H -2.6125 0.1468 -1.3793 H 1 UNL1111111111 0.1821 47 H -3.7074 -1.7180 0.0565 H 1 UNL1111111111 0.1523 48 H -3.9348 -0.5400 1.3421 H 1 UNL1111111111 0.1635 49 H -5.2468 0.9433 -0.3231 H 1 UNL1111111111 0.1477 50 H -5.0584 -0.3143 -1.5431 H 1 UNL1111111111 0.1400 51 H -6.2488 -1.9696 -0.0217 H 1 UNL1111111111 0.1363 52 H -6.4329 -0.7089 1.2016 H 1 UNL1111111111 0.1405 53 H -7.7329 0.7099 -0.4592 H 1 UNL1111111111 0.1385 54 H -7.5572 -0.5546 -1.6770 H 1 UNL1111111111 0.1352 55 H -8.7804 -2.1861 -0.1728 H 1 UNL1111111111 0.1331 56 H -8.9371 -0.9359 1.0646 H 1 UNL1111111111 0.1354 57 H -10.2679 0.4992 -0.5506 H 1 UNL1111111111 0.1431 58 H -10.1152 -0.7523 -1.7892 H 1 UNL1111111111 0.1419 59 H -11.0318 -1.0766 -0.3139 H 1 UNL1111111111 0.1409 60 H -3.2953 3.3238 -0.3158 H 1 UNL1111111111 0.3564 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 34 1 19 6 35 1 20 7 8 1 21 7 36 1 22 7 37 1 23 8 9 1 24 8 38 1 25 8 39 1 26 9 10 1 27 9 40 1 28 9 41 1 29 10 11 1 30 10 42 1 31 10 43 1 32 11 12 1 33 11 13 1 34 11 44 1 35 12 45 1 36 13 14 1 37 13 20 1 38 13 46 1 39 14 15 1 40 14 47 1 41 14 48 1 42 15 16 1 43 15 49 1 44 15 50 1 45 16 17 1 46 16 51 1 47 16 52 1 48 17 18 1 49 17 53 1 50 17 54 1 51 18 19 1 52 18 55 1 53 18 56 1 54 19 57 1 55 19 58 1 56 19 59 1 57 20 21 2 58 20 22 1 59 22 60 1