@MOLECULE (4e)-6-[(2r,4r,5s)-2-[2-(4-methyl-3-nitrophenoxy)-2-propanyl]-4-(3-pyridinyl)-1,3-dioxan-5-yl]-4-hexenoic acid 64 66 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.4318 1.8186 -1.3796 O.3 1 UNL1 -0.4497 2 O 0.9226 1.8012 -1.7335 O.3 1 UNL1 -0.4232 3 O -0.2140 -0.4213 -0.8742 O.3 1 UNL1 -0.3653 4 O 6.7145 0.3878 -0.4174 O.3 1 UNL1 -0.5789 5 O -3.5545 -3.9880 -0.0520 O.2 1 UNL1 -0.3990 6 O -2.5732 -5.3019 1.3347 O.2 1 UNL1 -0.4044 7 O 6.4943 0.2414 1.7922 O.2 1 UNL1 -0.5075 8 N -4.0384 1.8287 1.5832 N.ar 1 UNL1 -0.3619 9 N -2.5579 -4.3824 0.5335 N.pl3 1 UNL1 0.6258 10 C -0.0091 3.2917 -0.0706 C.3 1 UNL1 -0.1880 11 C -1.3756 3.0967 -0.7645 C.3 1 UNL1 0.1169 12 C -0.3541 1.4726 -2.2142 C.3 1 UNL1 0.2891 13 C -0.3795 -0.0927 -2.2577 C.3 1 UNL1 0.2827 14 C 1.0371 3.0920 -1.1742 C.3 1 UNL1 -0.0329 15 C 0.1617 2.2634 1.0605 C.3 1 UNL1 -0.2883 16 C -2.5116 3.0910 0.2145 C.ar 1 UNL1 -0.1299 17 C 0.7962 -0.6072 -3.0775 C.3 1 UNL1 -0.5069 18 C -1.7241 -0.5724 -2.7833 C.3 1 UNL1 -0.4988 19 C 1.5867 2.1354 1.4901 C.2 1 UNL1 -0.1482 20 C -3.0634 4.2852 0.6736 C.ar 1 UNL1 -0.1037 21 C -3.0328 1.8766 0.6937 C.ar 1 UNL1 0.0725 22 C -0.1844 -1.7473 -0.5503 C.ar 1 UNL1 0.1804 23 C 2.2705 1.0064 1.2835 C.2 1 UNL1 -0.1651 24 C -4.1044 4.2379 1.5985 C.ar 1 UNL1 -0.2379 25 C 3.7046 0.8294 1.6570 C.3 1 UNL1 -0.2624 26 C -1.3700 -2.4048 -0.2380 C.ar 1 UNL1 -0.1428 27 C -4.5624 2.9864 2.0291 C.ar 1 UNL1 0.0492 28 C 1.0595 -2.3660 -0.3773 C.ar 1 UNL1 -0.1545 29 C -1.2963 -3.7163 0.2432 C.ar 1 UNL1 -0.0913 30 C 4.5273 0.5871 0.3849 C.3 1 UNL1 -0.3351 31 C 1.1068 -3.6639 0.1105 C.ar 1 UNL1 -0.1780 32 C -0.0668 -4.3643 0.4270 C.ar 1 UNL1 0.0807 33 C 0.0328 -5.7523 0.9438 C.3 1 UNL1 -0.4583 34 C 5.9675 0.3903 0.7225 C.2 1 UNL1 0.6457 35 H 0.0655 4.3201 0.3453 H 1 UNL1 0.1486 36 H -1.5307 3.8597 -1.5642 H 1 UNL1 0.1286 37 H -0.5060 1.9494 -3.2042 H 1 UNL1 0.1132 38 H 2.0727 3.0839 -0.7817 H 1 UNL1 0.1552 39 H 0.9521 3.8480 -1.9737 H 1 UNL1 0.1130 40 H -0.4773 2.5389 1.9239 H 1 UNL1 0.1499 41 H -0.2285 1.2773 0.7077 H 1 UNL1 0.1843 42 H 1.7506 -0.2717 -2.6450 H 1 UNL1 0.1737 43 H 0.7617 -0.2426 -4.1097 H 1 UNL1 0.1583 44 H 0.8156 -1.7027 -3.1146 H 1 UNL1 0.1610 45 H -1.9281 -0.1862 -3.7879 H 1 UNL1 0.1575 46 H -2.5457 -0.2310 -2.1332 H 1 UNL1 0.1815 47 H -1.7769 -1.6666 -2.8369 H 1 UNL1 0.1641 48 H 2.0152 3.0109 1.9688 H 1 UNL1 0.1410 49 H -2.6877 5.2433 0.3188 H 1 UNL1 0.1540 50 H -2.6336 0.9071 0.3588 H 1 UNL1 0.1954 51 H 1.8073 0.1439 0.7992 H 1 UNL1 0.1580 52 H -4.5538 5.1501 1.9781 H 1 UNL1 0.1632 53 H 3.8185 -0.0249 2.3600 H 1 UNL1 0.1648 54 H 4.1025 1.7050 2.2098 H 1 UNL1 0.1551 55 H -2.3341 -1.8989 -0.3558 H 1 UNL1 0.2028 56 H 1.9701 -1.8184 -0.6169 H 1 UNL1 0.1688 57 H -5.3768 2.8897 2.7558 H 1 UNL1 0.1700 58 H 4.1465 -0.2976 -0.1708 H 1 UNL1 0.1798 59 H 4.4076 1.4361 -0.3248 H 1 UNL1 0.1844 60 H 2.0724 -4.1495 0.2548 H 1 UNL1 0.1651 61 H 1.0513 -6.1592 0.9007 H 1 UNL1 0.1563 62 H -0.6187 -6.4525 0.3941 H 1 UNL1 0.1776 63 H -0.2951 -5.8086 1.9991 H 1 UNL1 0.1882 64 H 7.6805 0.2609 -0.2609 H 1 UNL1 0.3556 @BOND 1 43 17 1 2 45 18 1 3 37 12 1 4 44 17 1 5 17 42 1 6 17 13 1 7 47 18 1 8 18 13 1 9 18 46 1 10 13 12 1 11 13 3 1 12 12 2 1 13 12 1 1 14 39 14 1 15 2 14 1 16 36 11 1 17 1 11 1 18 14 38 1 19 14 10 1 20 3 22 1 21 11 10 1 22 11 16 1 23 56 28 1 24 22 28 ar 25 22 26 ar 26 4 64 1 27 4 34 1 28 28 31 ar 29 55 26 1 30 59 30 1 31 26 29 ar 32 58 30 1 33 10 35 1 34 10 15 1 35 5 9 2 36 31 60 1 37 31 32 ar 38 16 20 ar 39 16 21 ar 40 29 32 ar 41 29 9 1 42 49 20 1 43 50 21 1 44 30 34 1 45 30 25 1 46 62 33 1 47 32 33 1 48 9 6 2 49 20 24 ar 50 21 8 ar 51 41 15 1 52 34 7 2 53 51 23 1 54 61 33 1 55 33 63 1 56 15 19 1 57 15 40 1 58 23 19 2 59 23 25 1 60 19 48 1 61 8 27 ar 62 24 52 1 63 24 27 ar 64 25 54 1 65 25 53 1 66 27 57 1