@MOLECULE calanolide c 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 O -2.4333 -1.8747 0.3316 O.3 1 UNL111111111 -0.3314 2 O 2.1912 -1.0562 0.1905 O.3 1 UNL111111111 -0.3487 3 O -3.2498 2.0261 -0.6888 O.3 1 UNL111111111 -0.5574 4 O -0.8349 2.5690 0.3443 O.2 1 UNL111111111 -0.4241 5 O -0.2727 4.6651 0.3155 O.2 1 UNL111111111 -0.4236 6 C -4.0521 -0.1457 -0.3261 C.3 1 UNL111111111 -0.1680 7 C -3.0888 0.9480 0.2071 C.3 1 UNL111111111 0.2050 8 C -3.7921 -1.4068 0.5018 C.3 1 UNL111111111 0.1222 9 C -1.6835 0.4235 0.2687 C.ar 1 UNL111111111 -0.4020 10 C -1.4598 -0.9565 0.2877 C.ar 1 UNL111111111 0.4059 11 C -0.1580 -1.5004 0.2675 C.ar 1 UNL111111111 -0.3580 12 C -0.5601 1.2592 0.3015 C.ar 1 UNL111111111 0.4359 13 C 0.7737 0.7848 0.3000 C.ar 1 UNL111111111 -0.3903 14 C 0.9351 -0.6248 0.2466 C.ar 1 UNL111111111 0.4220 15 C -3.8419 -0.3748 -1.8208 C.3 1 UNL111111111 -0.4285 16 C 2.5116 -2.4730 0.0684 C.3 1 UNL111111111 0.3339 17 C -4.6174 -2.6138 0.0814 C.3 1 UNL111111111 -0.4716 18 C 1.8342 1.7518 0.3525 C.ar 1 UNL111111111 0.2665 19 C 0.0890 -2.9218 0.2839 C.2 1 UNL111111111 -0.0297 20 C 1.3424 -3.3870 0.2071 C.2 1 UNL111111111 -0.3048 21 C 3.2754 1.3479 0.3825 C.3 1 UNL111111111 -0.3091 22 C 3.5305 -2.6774 1.1909 C.3 1 UNL111111111 -0.4866 23 C 3.1344 -2.5867 -1.3241 C.3 1 UNL111111111 -0.4920 24 C 1.5322 3.0786 0.3706 C.ar 1 UNL111111111 -0.4625 25 C 0.1848 3.5588 0.3397 C.ar 1 UNL111111111 0.6357 26 C 3.7709 1.1078 -1.0538 C.3 1 UNL111111111 -0.2299 27 C 5.2432 0.7017 -1.0563 C.3 1 UNL111111111 -0.4419 28 H -5.1005 0.2013 -0.1612 H 1 UNL111111111 0.1565 29 H -3.4123 1.3137 1.2129 H 1 UNL111111111 0.1234 30 H -3.8946 -1.2020 1.5929 H 1 UNL111111111 0.1314 31 H -4.6168 -1.0161 -2.2490 H 1 UNL111111111 0.1333 32 H -3.8663 0.5839 -2.3642 H 1 UNL111111111 0.1749 33 H -2.8663 -0.8297 -2.0299 H 1 UNL111111111 0.1521 34 H -4.4354 -3.4718 0.7409 H 1 UNL111111111 0.1570 35 H -5.6894 -2.3888 0.1041 H 1 UNL111111111 0.1586 36 H -4.3656 -2.9368 -0.9385 H 1 UNL111111111 0.1685 37 H -0.7762 -3.5821 0.3679 H 1 UNL111111111 0.1625 38 H 1.5812 -4.4442 0.2282 H 1 UNL111111111 0.1628 39 H -2.5437 2.6922 -0.5429 H 1 UNL111111111 0.3414 40 H 3.8973 2.1308 0.8651 H 1 UNL111111111 0.1556 41 H 3.4336 0.4431 1.0061 H 1 UNL111111111 0.1706 42 H 3.9865 -3.6711 1.1362 H 1 UNL111111111 0.1586 43 H 4.3353 -1.9338 1.1400 H 1 UNL111111111 0.1593 44 H 3.0559 -2.5779 2.1761 H 1 UNL111111111 0.1658 45 H 2.3889 -2.3845 -2.1046 H 1 UNL111111111 0.1674 46 H 3.9511 -1.8659 -1.4573 H 1 UNL111111111 0.1631 47 H 3.5371 -3.5894 -1.4989 H 1 UNL111111111 0.1579 48 H 2.3017 3.8483 0.4047 H 1 UNL111111111 0.1948 49 H 3.1560 0.3224 -1.5375 H 1 UNL111111111 0.1491 50 H 3.6269 2.0236 -1.6600 H 1 UNL111111111 0.1430 51 H 5.4131 -0.2064 -0.4659 H 1 UNL111111111 0.1396 52 H 5.8783 1.4902 -0.6366 H 1 UNL111111111 0.1439 53 H 5.5974 0.5042 -2.0744 H 1 UNL111111111 0.1419 @BOND 1 32 15 1 2 31 15 1 3 45 23 1 4 53 27 1 5 33 15 1 6 15 6 1 7 50 26 1 8 49 26 1 9 47 23 1 10 46 23 1 11 23 16 1 12 27 26 1 13 27 52 1 14 27 51 1 15 26 21 1 16 36 17 1 17 3 39 1 18 3 7 1 19 6 28 1 20 6 7 1 21 6 8 1 22 16 2 1 23 16 20 1 24 16 22 1 25 17 35 1 26 17 8 1 27 17 34 1 28 2 14 1 29 7 9 1 30 7 29 1 31 20 38 1 32 20 19 2 33 14 11 ar 34 14 13 ar 35 11 19 1 36 11 10 ar 37 9 10 ar 38 9 12 ar 39 19 37 1 40 10 1 1 41 13 12 ar 42 13 18 ar 43 12 4 ar 44 5 25 2 45 1 8 1 46 25 4 ar 47 25 24 ar 48 18 24 ar 49 18 21 1 50 24 48 1 51 21 40 1 52 21 41 1 53 8 30 1 54 42 22 1 55 43 22 1 56 22 44 1