@MOLECULE 4-[(1e,3e)-4-(5-{[(2r,3r)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1h-1,2,4-triazol-1-yl)-2-butanyl]sulfanyl}-1,3-dioxan-2-yl)-1,3-butadien-1-yl]-3-fluorobenzonitrile 63 66 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -2.7961 -0.6822 1.4556 S.3 1 UNL1 -0.0472 2 F -3.8929 -1.3739 -2.1429 F 1 UNL1 -0.1290 3 F -7.0333 -4.3212 -0.4179 F 1 UNL1 -0.1652 4 F 8.4474 -2.1659 1.0017 F 1 UNL1 -0.1533 5 O -3.6108 0.7699 -1.2839 O.3 1 UNL1 -0.5588 6 O 1.1906 -0.9847 1.1418 O.3 1 UNL1 -0.4284 7 O 0.4095 -0.5541 -1.0177 O.3 1 UNL1 -0.4303 8 N -5.1270 3.1656 -0.2307 N.ar 1 UNL1 -0.1543 9 N -3.9751 3.6059 -0.8063 N.ar 1 UNL1 -0.3060 10 N -4.8987 5.2780 0.4097 N.ar 1 UNL1 -0.3976 11 N 12.3781 1.6137 -0.9898 N.1 1 UNL1 -0.2240 12 C -4.5223 0.7035 -0.2154 C.3 1 UNL1 0.3143 13 C -3.7125 0.8854 1.0923 C.3 1 UNL1 -0.1824 14 C -5.6093 1.8111 -0.4596 C.3 1 UNL1 -0.1509 15 C -1.1031 -0.3556 0.8303 C.3 1 UNL1 -0.2386 16 C -5.2033 -0.6425 -0.3119 C.ar 1 UNL1 -0.1547 17 C -4.5328 1.2242 2.3249 C.3 1 UNL1 -0.4485 18 C -0.1140 -1.1916 1.6494 C.3 1 UNL1 -0.0312 19 C -0.9435 -0.7437 -0.6409 C.3 1 UNL1 -0.0312 20 C -4.8353 -1.6128 -1.2526 C.ar 1 UNL1 0.2852 21 C -6.2327 -0.9629 0.5802 C.ar 1 UNL1 -0.0773 22 C 1.3213 -1.2967 -0.2352 C.3 1 UNL1 0.3015 23 C -5.4386 -2.8725 -1.3142 C.ar 1 UNL1 -0.3101 24 C -6.8625 -2.2026 0.5559 C.ar 1 UNL1 -0.2601 25 C -5.6932 4.1960 0.5156 C.ar 1 UNL1 0.0744 26 C -6.4444 -3.1369 -0.3916 C.ar 1 UNL1 0.2478 27 C 2.6845 -0.8172 -0.6321 C.2 1 UNL1 -0.1766 28 C -3.8448 4.8962 -0.4080 C.ar 1 UNL1 0.0907 29 C 3.7460 -1.0033 0.1620 C.2 1 UNL1 -0.1406 30 C 5.0732 -0.5277 -0.1972 C.2 1 UNL1 -0.1195 31 C 6.1249 -0.6569 0.6279 C.2 1 UNL1 -0.1653 32 C 7.4536 -0.1664 0.2825 C.ar 1 UNL1 -0.0260 33 C 8.5951 -0.9548 0.4896 C.ar 1 UNL1 0.1679 34 C 7.6372 1.1092 -0.2609 C.ar 1 UNL1 -0.1328 35 C 9.8797 -0.5265 0.1713 C.ar 1 UNL1 -0.1779 36 C 8.9099 1.5689 -0.5877 C.ar 1 UNL1 -0.1341 37 C 10.0257 0.7530 -0.3741 C.ar 1 UNL1 -0.0090 38 C 11.3229 1.2272 -0.7133 C.1 1 UNL1 0.1070 39 H 2.7240 -0.2990 -1.5899 H 1 UNL1 0.1726 40 H 3.6497 -1.5109 1.1267 H 1 UNL1 0.1667 41 H 5.1725 -0.0588 -1.1794 H 1 UNL1 0.1561 42 H 6.0347 -1.1412 1.6038 H 1 UNL1 0.1697 43 H -3.3178 1.7011 -1.4480 H 1 UNL1 0.3583 44 H -2.9683 1.7030 0.9145 H 1 UNL1 0.1734 45 H -5.9400 1.7155 -1.5282 H 1 UNL1 0.1893 46 H -6.5018 1.6366 0.1792 H 1 UNL1 0.1627 47 H -0.8490 0.7250 0.9506 H 1 UNL1 0.1772 48 H -5.2156 0.4207 2.6313 H 1 UNL1 0.1578 49 H -5.1292 2.1337 2.1879 H 1 UNL1 0.1442 50 H -3.8838 1.4223 3.1948 H 1 UNL1 0.1706 51 H -0.0158 -0.8448 2.6968 H 1 UNL1 0.1529 52 H -0.3398 -2.2736 1.6388 H 1 UNL1 0.1284 53 H -1.2417 -1.7847 -0.8562 H 1 UNL1 0.1309 54 H -1.4781 -0.0609 -1.3338 H 1 UNL1 0.1744 55 H -6.5545 -0.2324 1.3255 H 1 UNL1 0.1565 56 H 1.1474 -2.3846 -0.3881 H 1 UNL1 0.1173 57 H -5.1287 -3.6132 -2.0511 H 1 UNL1 0.1963 58 H -7.6551 -2.4365 1.2639 H 1 UNL1 0.1781 59 H -6.6125 4.1275 1.0695 H 1 UNL1 0.1995 60 H -3.0335 5.5514 -0.6852 H 1 UNL1 0.2104 61 H 6.7695 1.7525 -0.4227 H 1 UNL1 0.1721 62 H 10.7484 -1.1652 0.3390 H 1 UNL1 0.1867 63 H 9.0378 2.5667 -1.0104 H 1 UNL1 0.1702 @BOND 1 2 20 1 2 57 23 1 3 39 27 1 4 45 14 1 5 43 5 1 6 54 19 1 7 23 20 ar 8 23 26 ar 9 5 12 1 10 20 16 ar 11 41 30 1 12 7 19 1 13 7 22 1 14 63 36 1 15 11 38 3 16 53 19 1 17 9 28 ar 18 9 8 ar 19 38 37 1 20 60 28 1 21 19 15 1 22 27 22 1 23 27 29 2 24 36 37 ar 25 36 34 ar 26 14 8 1 27 14 12 1 28 14 46 1 29 61 34 1 30 3 26 1 31 28 10 ar 32 26 24 ar 33 56 22 1 34 37 35 ar 35 16 12 1 36 16 21 ar 37 34 32 ar 38 22 6 1 39 8 25 ar 40 12 13 1 41 30 29 1 42 30 31 2 43 29 40 1 44 35 62 1 45 35 33 ar 46 32 33 ar 47 32 31 1 48 10 25 ar 49 33 4 1 50 25 59 1 51 24 21 ar 52 24 58 1 53 21 55 1 54 31 42 1 55 15 47 1 56 15 1 1 57 15 18 1 58 44 13 1 59 13 1 1 60 13 17 1 61 6 18 1 62 52 18 1 63 18 51 1 64 49 17 1 65 17 48 1 66 17 50 1