@MOLECULE (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3971 -2.7874 -1.4214 O.2 1 UNL1111111111 -0.4769 2 C 3.8083 -2.1959 -0.4639 C.2 1 UNL1111111111 0.5707 3 O 4.8871 -2.6375 0.2335 O.3 1 UNL1111111111 -0.5815 4 C 3.3006 -0.8857 0.1527 C.3 1 UNL1111111111 0.2557 5 O 3.1930 -1.0413 1.5439 O.3 1 UNL1111111111 -0.5267 6 C 1.8770 -0.6063 -0.3405 C.3 1 UNL1111111111 -0.3102 7 C 1.3701 0.7455 0.1775 C.3 1 UNL1111111111 -0.1153 8 C 2.3496 1.8584 -0.2410 C.3 1 UNL1111111111 0.1152 9 O 1.8601 3.0403 0.3635 O.3 1 UNL1111111111 -0.5613 10 C 3.7628 1.5680 0.3126 C.3 1 UNL1111111111 0.1121 11 O 4.5491 2.6210 -0.2181 O.3 1 UNL1111111111 -0.5777 12 C 4.2946 0.2255 -0.1992 C.3 1 UNL1111111111 -0.3976 13 C -0.0264 1.0657 -0.3753 C.3 1 UNL1111111111 -0.2768 14 C -1.0921 0.1534 0.2352 C.3 1 UNL1111111111 -0.2879 15 C -2.4815 0.6027 -0.2227 C.3 1 UNL1111111111 -0.0446 16 O -3.3455 -0.3845 0.3498 O.3 1 UNL1111111111 -0.3488 17 C -4.6772 -0.2570 0.1257 C.ar 1 UNL1111111111 0.2637 18 C -5.4319 -1.2712 0.7402 C.ar 1 UNL1111111111 -0.2567 19 C -6.8099 -1.2624 0.5853 C.ar 1 UNL1111111111 -0.0759 20 C -7.4322 -0.2620 -0.1676 C.ar 1 UNL1111111111 -0.2302 21 C -6.6685 0.7351 -0.7662 C.ar 1 UNL1111111111 -0.0701 22 C -5.2802 0.7503 -0.6270 C.ar 1 UNL1111111111 -0.3096 23 H 5.2509 -3.4989 -0.0871 H 1 UNL1111111111 0.3639 24 H 4.0466 -1.3365 1.9362 H 1 UNL1111111111 0.3326 25 H 1.8443 -0.6467 -1.4476 H 1 UNL1111111111 0.1674 26 H 1.2006 -1.4154 0.0106 H 1 UNL1111111111 0.1755 27 H 1.3239 0.7193 1.2970 H 1 UNL1111111111 0.1716 28 H 2.3749 2.0173 -1.3403 H 1 UNL1111111111 0.1334 29 H 2.5198 3.7595 0.2573 H 1 UNL1111111111 0.3313 30 H 3.7774 1.6282 1.4227 H 1 UNL1111111111 0.1405 31 H 5.4535 2.6041 0.1450 H 1 UNL1111111111 0.3231 32 H 4.4519 0.2828 -1.2960 H 1 UNL1111111111 0.1775 33 H 5.2903 0.0112 0.2334 H 1 UNL1111111111 0.1634 34 H -0.2634 2.1280 -0.1449 H 1 UNL1111111111 0.1643 35 H -0.0335 0.9874 -1.4783 H 1 UNL1111111111 0.1390 36 H -0.9273 -0.9035 -0.0526 H 1 UNL1111111111 0.1554 37 H -1.0374 0.1696 1.3421 H 1 UNL1111111111 0.1578 38 H -2.7508 1.5967 0.1735 H 1 UNL1111111111 0.1295 39 H -2.5867 0.5860 -1.3208 H 1 UNL1111111111 0.1266 40 H -4.9280 -2.0387 1.3208 H 1 UNL1111111111 0.1708 41 H -7.4123 -2.0409 1.0528 H 1 UNL1111111111 0.1485 42 H -8.5121 -0.2654 -0.2832 H 1 UNL1111111111 0.1525 43 H -7.1559 1.5143 -1.3512 H 1 UNL1111111111 0.1453 44 H -4.6996 1.5324 -1.1006 H 1 UNL1111111111 0.1603 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 23 1 5 4 5 1 6 4 6 1 7 4 12 1 8 5 24 1 9 6 7 1 10 6 25 1 11 6 26 1 12 7 8 1 13 7 13 1 14 7 27 1 15 8 9 1 16 8 10 1 17 8 28 1 18 9 29 1 19 10 11 1 20 10 12 1 21 10 30 1 22 11 31 1 23 12 32 1 24 12 33 1 25 13 14 1 26 13 34 1 27 13 35 1 28 14 15 1 29 14 36 1 30 14 37 1 31 15 16 1 32 15 38 1 33 15 39 1 34 16 17 1 35 17 18 ar 36 17 22 ar 37 18 19 ar 38 18 40 1 39 19 20 ar 40 19 41 1 41 20 21 ar 42 20 42 1 43 21 22 ar 44 21 43 1 45 22 44 1