@MOLECULE sphaerococcenol a 52 54 0 0 0 SMALL GASTEIGER @ATOM 1 BR -2.9372 1.9582 -0.4052 Br 1 UNL1111111111 -0.1500 2 O 2.9887 -1.5923 -0.4878 O.3 1 UNL1111111111 -0.5430 3 O 5.2127 0.0382 -0.4584 O.2 1 UNL1111111111 -0.4550 4 C -0.9475 -0.1398 0.2112 C.3 1 UNL1111111111 0.0406 5 C 0.4019 -0.7894 -0.2255 C.3 1 UNL1111111111 -0.1205 6 C 1.5404 0.2591 -0.1899 C.3 1 UNL1111111111 -0.1555 7 C 1.7198 0.7543 1.2776 C.3 1 UNL1111111111 0.0498 8 C -2.0838 -1.2062 0.1586 C.3 1 UNL1111111111 -0.1386 9 C -0.7821 0.4084 1.6398 C.3 1 UNL1111111111 -0.2993 10 C 0.3949 1.3777 1.7659 C.3 1 UNL1111111111 -0.2872 11 C 2.8727 -0.2239 -0.7999 C.3 1 UNL1111111111 0.2208 12 C -1.2610 1.0032 -0.7697 C.3 1 UNL1111111111 -0.2454 13 C -2.2475 -1.7203 -1.2837 C.3 1 UNL1111111111 -0.2841 14 C 0.2362 -1.5262 -1.5147 C.2 1 UNL1111111111 -0.1752 15 C -1.9424 -2.3740 1.1737 C.3 1 UNL1111111111 -0.0710 16 C 2.7924 1.8160 1.3076 C.2 1 UNL1111111111 -0.0713 17 C 2.1652 -0.3654 2.2288 C.3 1 UNL1111111111 -0.4486 18 C -0.9429 -1.9724 -1.9614 C.2 1 UNL1111111111 -0.1691 19 C 4.1197 0.4936 -0.2231 C.2 1 UNL1111111111 0.4199 20 C 2.9541 -0.0015 -2.3143 C.3 1 UNL1111111111 -0.5067 21 C 3.9116 1.6954 0.5884 C.2 1 UNL1111111111 -0.3173 22 C -1.0808 -3.5564 0.7152 C.3 1 UNL1111111111 -0.4539 23 C -3.3429 -2.9081 1.5179 C.3 1 UNL1111111111 -0.4556 24 H 0.6623 -1.5770 0.5430 H 1 UNL1111111111 0.1800 25 H 1.2308 1.1473 -0.8008 H 1 UNL1111111111 0.1479 26 H -3.0336 -0.6799 0.4416 H 1 UNL1111111111 0.1462 27 H -0.6330 -0.4355 2.3472 H 1 UNL1111111111 0.1492 28 H -1.7127 0.8992 1.9787 H 1 UNL1111111111 0.1507 29 H 0.1819 2.3126 1.2022 H 1 UNL1111111111 0.1422 30 H 0.4972 1.6894 2.8234 H 1 UNL1111111111 0.1434 31 H -1.3504 0.6331 -1.8038 H 1 UNL1111111111 0.1696 32 H -0.4923 1.7907 -0.7432 H 1 UNL1111111111 0.1573 33 H -2.8430 -0.9945 -1.8791 H 1 UNL1111111111 0.1475 34 H -2.8646 -2.6442 -1.2786 H 1 UNL1111111111 0.1518 35 H 1.1605 -1.7840 -2.0340 H 1 UNL1111111111 0.1640 36 H -1.4875 -1.9692 2.1128 H 1 UNL1111111111 0.1274 37 H 2.6124 2.6676 1.9626 H 1 UNL1111111111 0.1508 38 H 1.3953 -1.1379 2.3438 H 1 UNL1111111111 0.1560 39 H 3.0609 -0.8812 1.8539 H 1 UNL1111111111 0.1662 40 H 2.3942 0.0211 3.2279 H 1 UNL1111111111 0.1462 41 H -1.0139 -2.5658 -2.8705 H 1 UNL1111111111 0.1401 42 H 2.1479 -0.5201 -2.8513 H 1 UNL1111111111 0.1712 43 H 2.8789 1.0604 -2.5749 H 1 UNL1111111111 0.1577 44 H 3.9015 -0.3807 -2.7144 H 1 UNL1111111111 0.1681 45 H 4.7229 2.4193 0.5871 H 1 UNL1111111111 0.1788 46 H -1.4721 -4.0208 -0.1933 H 1 UNL1111111111 0.1501 47 H -0.0483 -3.2585 0.4993 H 1 UNL1111111111 0.1527 48 H -1.0423 -4.3294 1.4908 H 1 UNL1111111111 0.1400 49 H -3.8394 -3.3220 0.6334 H 1 UNL1111111111 0.1443 50 H -3.9873 -2.1232 1.9255 H 1 UNL1111111111 0.1414 51 H -3.2849 -3.7086 2.2628 H 1 UNL1111111111 0.1439 52 H 3.8967 -1.9149 -0.7014 H 1 UNL1111111111 0.3318 @BOND 1 1 12 1 2 2 11 1 3 2 52 1 4 3 19 2 5 4 5 1 6 4 8 1 7 4 9 1 8 4 12 1 9 5 6 1 10 5 14 1 11 5 24 1 12 6 7 1 13 6 11 1 14 6 25 1 15 7 10 1 16 7 16 1 17 7 17 1 18 8 13 1 19 8 15 1 20 8 26 1 21 9 10 1 22 9 27 1 23 9 28 1 24 10 29 1 25 10 30 1 26 11 19 1 27 11 20 1 28 12 31 1 29 12 32 1 30 13 18 1 31 13 33 1 32 13 34 1 33 14 18 2 34 14 35 1 35 15 22 1 36 15 23 1 37 15 36 1 38 16 21 2 39 16 37 1 40 17 38 1 41 17 39 1 42 17 40 1 43 18 41 1 44 19 21 1 45 20 42 1 46 20 43 1 47 20 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 23 51 1