@MOLECULE (1s,4r,5r,8s)-4-{(z)-2-[2,4-bis(trifluoromethyl)phenyl]vinyl}-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-one 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 F -3.0897 2.8531 -0.7272 F 1 UNL1111111111 -0.2013 2 F -2.2202 3.3571 1.1170 F 1 UNL1111111111 -0.2066 3 F -1.0484 3.3247 -0.6320 F 1 UNL1111111111 -0.2045 4 F -2.8844 -3.4401 0.0474 F 1 UNL1111111111 -0.2028 5 F -4.4571 -2.0679 0.3148 F 1 UNL1111111111 -0.2037 6 F -3.4561 -2.1830 -1.5377 F 1 UNL1111111111 -0.2014 7 O 1.8105 -0.7392 -1.5842 O.3 1 UNL1111111111 -0.1392 8 O 1.4188 0.0542 -0.4710 O.3 1 UNL1111111111 -0.1539 9 O 2.6875 -1.5735 2.1631 O.2 1 UNL1111111111 -0.4835 10 C 3.6776 0.8704 -0.2547 C.3 1 UNL1111111111 -0.1243 11 C 4.1085 -0.0815 -1.3783 C.3 1 UNL1111111111 -0.3339 12 C 3.1149 -1.2484 -1.3878 C.3 1 UNL1111111111 0.0279 13 C 2.1844 1.2586 -0.4562 C.3 1 UNL1111111111 0.1666 14 C 3.2275 -2.0760 -0.0988 C.3 1 UNL1111111111 -0.2306 15 C 3.8753 0.1557 1.0867 C.3 1 UNL1111111111 -0.3993 16 C 3.1878 -1.1912 1.1338 C.2 1 UNL1111111111 0.5011 17 C 1.9584 2.0442 -1.7465 C.3 1 UNL1111111111 -0.4776 18 C 1.6721 2.0621 0.7093 C.2 1 UNL1111111111 -0.1497 19 C 2.1091 -3.1134 -0.0427 C.3 1 UNL1111111111 -0.4297 20 C 0.4965 1.9034 1.3224 C.2 1 UNL1111111111 -0.1885 21 C -0.4947 0.8826 0.9738 C.ar 1 UNL1111111111 0.1147 22 C -1.6738 1.2069 0.2887 C.ar 1 UNL1111111111 -0.1723 23 C -0.2625 -0.4444 1.3510 C.ar 1 UNL1111111111 -0.1806 24 C -2.5576 0.2015 -0.0981 C.ar 1 UNL1111111111 -0.0262 25 C -1.1484 -1.4503 0.9789 C.ar 1 UNL1111111111 -0.0377 26 C -2.2812 -1.1254 0.2340 C.ar 1 UNL1111111111 -0.1625 27 C -1.9988 2.6452 0.0092 C.3 1 UNL1111111111 0.5604 28 C -3.2408 -2.1849 -0.2212 C.3 1 UNL1111111111 0.5548 29 H 4.2964 1.7959 -0.2800 H 1 UNL1111111111 0.1474 30 H 4.1102 0.4337 -2.3568 H 1 UNL1111111111 0.1575 31 H 5.1426 -0.4352 -1.2261 H 1 UNL1111111111 0.1507 32 H 3.2261 -1.8942 -2.2907 H 1 UNL1111111111 0.1546 33 H 4.2178 -2.6008 -0.0912 H 1 UNL1111111111 0.1643 34 H 3.5100 0.7837 1.9275 H 1 UNL1111111111 0.1790 35 H 4.9557 0.0078 1.2902 H 1 UNL1111111111 0.1694 36 H 0.8842 2.1717 -1.9378 H 1 UNL1111111111 0.1740 37 H 2.4141 3.0379 -1.7120 H 1 UNL1111111111 0.1549 38 H 2.3545 1.5124 -2.6200 H 1 UNL1111111111 0.1623 39 H 2.3581 2.8564 1.0166 H 1 UNL1111111111 0.1626 40 H 1.1235 -2.6380 -0.1574 H 1 UNL1111111111 0.1642 41 H 2.2081 -3.8623 -0.8349 H 1 UNL1111111111 0.1467 42 H 2.1020 -3.6394 0.9229 H 1 UNL1111111111 0.1660 43 H 0.2058 2.5502 2.1590 H 1 UNL1111111111 0.1804 44 H 0.6297 -0.6935 1.9352 H 1 UNL1111111111 0.1947 45 H -3.4691 0.4380 -0.6570 H 1 UNL1111111111 0.1812 46 H -0.9355 -2.4797 1.2804 H 1 UNL1111111111 0.1742 @BOND 1 1 27 1 2 2 27 1 3 3 27 1 4 4 28 1 5 5 28 1 6 6 28 1 7 7 8 1 8 7 12 1 9 8 13 1 10 9 16 2 11 10 11 1 12 10 13 1 13 10 15 1 14 10 29 1 15 11 12 1 16 11 30 1 17 11 31 1 18 12 14 1 19 12 32 1 20 13 17 1 21 13 18 1 22 14 16 1 23 14 19 1 24 14 33 1 25 15 16 1 26 15 34 1 27 15 35 1 28 17 36 1 29 17 37 1 30 17 38 1 31 18 20 2 32 18 39 1 33 19 40 1 34 19 41 1 35 19 42 1 36 20 21 1 37 20 43 1 38 21 22 ar 39 21 23 ar 40 22 24 ar 41 22 27 1 42 23 25 ar 43 23 44 1 44 24 26 ar 45 24 45 1 46 25 26 ar 47 25 46 1 48 26 28 1