@MOLECULE (2e)-n-[(2r,3s,4as,8r,8ar)-8-chloro-2,4a-dihydroxy-5-oxo-3,4,4a,5,8,8a-hexahydro-2h-chromen-3-yl]-2-dodecenamide 60 61 0 0 0 SMALL USER_CHARGES @ATOM 1 CL -4.1152 -2.3290 1.1076 Cl 1 UNL11111111 -0.1130 2 O -3.2042 1.3448 0.3037 O.3 1 UNL11111111 -0.4918 3 O -2.6668 -1.6660 -1.5062 O.3 1 UNL11111111 -0.5364 4 O -2.9339 3.4859 -0.3174 O.3 1 UNL11111111 -0.5110 5 O -0.2443 -1.9663 -0.2071 O.2 1 UNL11111111 -0.4228 6 O 1.2482 2.5784 -1.1818 O.2 1 UNL11111111 -0.5374 7 N -0.5446 1.9135 0.0210 N.am 1 UNL11111111 -0.6272 8 C -2.1186 -0.6148 -0.7390 C.3 1 UNL11111111 0.1513 9 C -3.3659 -0.0160 -0.0356 C.3 1 UNL11111111 0.0968 10 C -1.4265 0.3606 -1.6995 C.3 1 UNL11111111 -0.3741 11 C -1.3816 1.8020 -1.1719 C.3 1 UNL11111111 0.0114 12 C -2.8354 2.1905 -0.7892 C.3 1 UNL11111111 0.3343 13 C -3.6312 -0.6371 1.3473 C.3 1 UNL11111111 -0.0944 14 C -1.0900 -1.2267 0.2310 C.2 1 UNL11111111 0.4206 15 C -2.4093 -0.6622 2.1981 C.2 1 UNL11111111 -0.0772 16 C -1.2096 -0.9188 1.6661 C.2 1 UNL11111111 -0.2749 17 C 0.8050 2.2252 -0.1055 C.2 1 UNL11111111 0.6083 18 C 1.6062 2.0847 1.1235 C.2 1 UNL11111111 -0.3620 19 C 5.1428 -1.3770 0.6616 C.3 1 UNL11111111 -0.2686 20 C 4.2406 -0.5143 1.5519 C.3 1 UNL11111111 -0.2726 21 C 4.4335 -2.6477 0.1724 C.3 1 UNL11111111 -0.2723 22 C 4.8972 0.8424 1.8468 C.3 1 UNL11111111 -0.2625 23 C 3.1401 -2.3872 -0.6140 C.3 1 UNL11111111 -0.2699 24 C 3.8441 1.9046 2.2053 C.3 1 UNL11111111 -0.3072 25 C 2.9424 2.1313 1.0395 C.2 1 UNL11111111 0.0214 26 C 3.3172 -1.3540 -1.7335 C.3 1 UNL11111111 -0.2668 27 C 2.0559 -1.2821 -2.6065 C.3 1 UNL11111111 -0.2554 28 C 2.0360 0.0007 -3.4357 C.3 1 UNL11111111 -0.4516 29 H -4.2523 -0.1196 -0.7100 H 1 UNL11111111 0.1652 30 H -1.9520 0.3307 -2.6780 H 1 UNL11111111 0.1785 31 H -0.3927 0.0142 -1.9300 H 1 UNL11111111 0.1915 32 H -0.9889 2.4969 -1.9660 H 1 UNL11111111 0.1915 33 H -3.5761 2.1243 -1.6102 H 1 UNL11111111 0.1455 34 H -4.4911 -0.1237 1.8373 H 1 UNL11111111 0.1818 35 H -2.5560 -0.4754 3.2626 H 1 UNL11111111 0.1659 36 H -0.9267 1.5184 0.8683 H 1 UNL11111111 0.3177 37 H -0.2877 -0.9706 2.2444 H 1 UNL11111111 0.1865 38 H -1.9666 -2.3104 -1.7687 H 1 UNL11111111 0.3428 39 H -2.3006 3.6500 0.4214 H 1 UNL11111111 0.3376 40 H 6.0594 -1.6562 1.2143 H 1 UNL11111111 0.1286 41 H 5.4866 -0.7895 -0.2118 H 1 UNL11111111 0.1388 42 H 4.0097 -1.0449 2.4921 H 1 UNL11111111 0.1336 43 H 3.2628 -0.3648 1.0506 H 1 UNL11111111 0.1533 44 H 1.0771 1.9233 2.0558 H 1 UNL11111111 0.1652 45 H 4.2022 -3.2982 1.0378 H 1 UNL11111111 0.1321 46 H 5.1343 -3.2260 -0.4609 H 1 UNL11111111 0.1329 47 H 5.6249 0.7389 2.6719 H 1 UNL11111111 0.1357 48 H 5.4857 1.1833 0.9729 H 1 UNL11111111 0.1428 49 H 2.3350 -2.0571 0.0721 H 1 UNL11111111 0.1438 50 H 2.7789 -3.3433 -1.0411 H 1 UNL11111111 0.1374 51 H 3.2858 1.5929 3.1101 H 1 UNL11111111 0.1516 52 H 4.3452 2.8571 2.4826 H 1 UNL11111111 0.1574 53 H 3.4445 2.3152 0.0808 H 1 UNL11111111 0.1675 54 H 3.5269 -0.3588 -1.2976 H 1 UNL11111111 0.1383 55 H 4.1951 -1.6043 -2.3545 H 1 UNL11111111 0.1326 56 H 2.0044 -2.1674 -3.2664 H 1 UNL11111111 0.1310 57 H 1.1539 -1.3337 -1.9659 H 1 UNL11111111 0.1394 58 H 1.9838 0.8928 -2.7942 H 1 UNL11111111 0.1634 59 H 1.1744 0.0310 -4.1089 H 1 UNL11111111 0.1340 60 H 2.9385 0.0965 -4.0485 H 1 UNL11111111 0.1412 @BOND 1 59 28 1 2 60 28 1 3 28 58 1 4 28 27 1 5 56 27 1 6 30 10 1 7 27 57 1 8 27 26 1 9 55 26 1 10 32 11 1 11 31 10 1 12 38 3 1 13 26 54 1 14 26 23 1 15 10 11 1 16 10 8 1 17 33 12 1 18 3 8 1 19 6 17 2 20 11 12 1 21 11 7 1 22 50 23 1 23 12 4 1 24 12 2 1 25 8 9 1 26 8 14 1 27 29 9 1 28 23 49 1 29 23 21 1 30 46 21 1 31 4 39 1 32 41 19 1 33 5 14 2 34 17 7 am 35 17 18 1 36 9 2 1 37 9 13 1 38 7 36 1 39 53 25 1 40 21 19 1 41 21 45 1 42 14 16 1 43 19 40 1 44 19 20 1 45 48 22 1 46 25 18 2 47 25 24 1 48 43 20 1 49 1 13 1 50 18 44 1 51 13 34 1 52 13 15 1 53 20 22 1 54 20 42 1 55 16 15 2 56 16 37 1 57 22 24 1 58 22 47 1 59 15 35 1 60 24 52 1 61 24 51 1