@MOLECULE (1r,2r,5s)-2-isopropyl-5-methylcyclohexyl (2z)-3-[(s)-2-pyridinylsulfinyl]acrylate 48 49 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.9705 -0.5215 -0.0229 S.O 1 UNL1111111111 1.1511 2 O 1.5053 0.3590 0.1109 O.3 1 UNL1111111111 -0.4149 3 O 0.5166 1.6245 1.7005 O.2 1 UNL1111111111 -0.5003 4 O -1.7575 -1.6588 -0.9341 O.2 1 UNL1111111111 -0.7159 5 N -4.5778 -1.0491 -0.1021 N.ar 1 UNL1111111111 -0.3333 6 C 3.2961 -1.1383 0.2605 C.3 1 UNL1111111111 -0.1492 7 C 2.6390 0.0751 0.9484 C.3 1 UNL1111111111 0.1284 8 C 3.7827 -0.7396 -1.1447 C.3 1 UNL1111111111 -0.2750 9 C 3.9293 1.6829 -0.4831 C.3 1 UNL1111111111 -0.0666 10 C 3.5289 1.3221 0.9568 C.3 1 UNL1111111111 -0.3503 11 C 4.6873 0.4970 -1.1013 C.3 1 UNL1111111111 -0.2844 12 C 2.2982 -2.3201 0.1680 C.3 1 UNL1111111111 -0.0725 13 C 4.7781 2.9543 -0.5014 C.3 1 UNL1111111111 -0.4602 14 C 1.7515 -2.6975 1.5508 C.3 1 UNL1111111111 -0.4563 15 C 2.9698 -3.5499 -0.4581 C.3 1 UNL1111111111 -0.4555 16 C 0.5752 1.2185 0.5690 C.2 1 UNL1111111111 0.5908 17 C -0.2888 1.5832 -0.5795 C.2 1 UNL1111111111 -0.1693 18 C -1.3755 0.9193 -0.9480 C.2 1 UNL1111111111 -0.3537 19 C -3.7236 -0.0173 -0.0584 C.ar 1 UNL1111111111 -0.0865 20 C -4.1444 1.3128 0.0340 C.ar 1 UNL1111111111 -0.2229 21 C -5.5161 1.5682 0.0690 C.ar 1 UNL1111111111 -0.0850 22 C -5.8985 -0.7965 -0.0813 C.ar 1 UNL1111111111 0.0513 23 C -6.4130 0.5051 0.0019 C.ar 1 UNL1111111111 -0.2306 24 H 4.1697 -1.4468 0.8785 H 1 UNL1111111111 0.1413 25 H 2.2771 -0.1713 1.9684 H 1 UNL1111111111 0.1376 26 H 4.3302 -1.5815 -1.6074 H 1 UNL1111111111 0.1383 27 H 2.9089 -0.5450 -1.7954 H 1 UNL1111111111 0.1517 28 H 3.0009 1.8623 -1.0807 H 1 UNL1111111111 0.1362 29 H 4.4248 1.1547 1.5810 H 1 UNL1111111111 0.1517 30 H 2.9880 2.1656 1.4282 H 1 UNL1111111111 0.1562 31 H 5.0278 0.7509 -2.1208 H 1 UNL1111111111 0.1365 32 H 5.6014 0.2825 -0.5185 H 1 UNL1111111111 0.1373 33 H 1.4389 -2.0113 -0.4815 H 1 UNL1111111111 0.1606 34 H 4.2531 3.7900 -0.0254 H 1 UNL1111111111 0.1437 35 H 5.0170 3.2586 -1.5267 H 1 UNL1111111111 0.1445 36 H 5.7237 2.8137 0.0318 H 1 UNL1111111111 0.1456 37 H 2.5554 -2.8950 2.2643 H 1 UNL1111111111 0.1345 38 H 1.1299 -3.5998 1.4896 H 1 UNL1111111111 0.1515 39 H 1.1107 -1.9091 1.9615 H 1 UNL1111111111 0.1482 40 H 3.8851 -3.8258 0.0738 H 1 UNL1111111111 0.1400 41 H 2.2982 -4.4165 -0.4346 H 1 UNL1111111111 0.1482 42 H 3.2262 -3.3794 -1.5091 H 1 UNL1111111111 0.1429 43 H 0.0962 2.4506 -1.1248 H 1 UNL1111111111 0.1773 44 H -1.9442 1.1842 -1.8381 H 1 UNL1111111111 0.1731 45 H -3.4416 2.1420 0.0799 H 1 UNL1111111111 0.1689 46 H -5.8801 2.5926 0.1470 H 1 UNL1111111111 0.1560 47 H -6.5515 -1.6756 -0.1314 H 1 UNL1111111111 0.1737 48 H -7.4867 0.6723 0.0167 H 1 UNL1111111111 0.1655 @BOND 1 1 4 2 2 1 18 1 3 1 19 1 4 2 7 1 5 2 16 1 6 3 16 2 7 5 19 ar 8 5 22 ar 9 6 7 1 10 6 8 1 11 6 12 1 12 6 24 1 13 7 10 1 14 7 25 1 15 8 11 1 16 8 26 1 17 8 27 1 18 9 10 1 19 9 11 1 20 9 13 1 21 9 28 1 22 10 29 1 23 10 30 1 24 11 31 1 25 11 32 1 26 12 14 1 27 12 15 1 28 12 33 1 29 13 34 1 30 13 35 1 31 13 36 1 32 14 37 1 33 14 38 1 34 14 39 1 35 15 40 1 36 15 41 1 37 15 42 1 38 16 17 1 39 17 18 2 40 17 43 1 41 18 44 1 42 19 20 ar 43 20 21 ar 44 20 45 1 45 21 23 ar 46 21 46 1 47 22 23 ar 48 22 47 1 49 23 48 1