@MOLECULE 2-methoxy-3,5-dimethyl-6-{(2r,5z)-5-[(2e)-2-methyl-3-(4-nitrophenyl)-2-propen-1-ylidene]tetrahydro-2-furanyl}-4h-pyran-4-one 52 54 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.0744 1.7230 0.9846 C.3 1 UNL1 0.0871 2 C -5.6363 0.8458 0.2350 C.ar 1 UNL1 -0.0686 3 C -4.4312 -1.2410 -0.1400 C.ar 1 UNL1 -0.0712 4 C -4.5105 1.5592 -0.1549 C.ar 1 UNL1 -0.2062 5 C -3.3099 -0.5173 -0.5239 C.ar 1 UNL1 -0.2028 6 C 3.9006 -3.5869 -1.0301 C.3 1 UNL1 -0.3855 7 C 5.1771 -0.0419 2.3584 C.3 1 UNL1 -0.4200 8 C 1.0736 -0.6337 -2.2955 C.3 1 UNL1 -0.1985 9 C -0.8028 0.9772 1.0131 C.3 1 UNL1 -0.4669 10 C -5.5882 -0.5522 0.2384 C.ar 1 UNL1 -0.1103 11 C -3.3424 0.8837 -0.5318 C.ar 1 UNL1 0.1140 12 O 5.4835 -2.5483 1.1202 O.2 1 UNL1 -0.4579 13 O -6.6989 -2.5228 0.6400 O.2 1 UNL1 -0.4068 14 C 3.7117 2.7650 0.0480 C.3 1 UNL1 -0.2974 15 C 2.5590 3.1772 -0.8856 C.3 1 UNL1 -0.3181 16 C -1.0065 1.6931 -0.2785 C.2 1 UNL1 0.1446 17 O 2.0267 -1.6397 -1.9400 O.3 1 UNL1 -0.2745 18 C 3.4556 0.3192 0.6063 C.ar 1 UNL1 0.1427 19 C 3.7654 -2.2251 -0.4587 C.ar 1 UNL1 -0.3195 20 C 4.3778 -0.4678 1.1841 C.ar 1 UNL1 -0.1956 21 C 2.8632 -1.3364 -0.9351 C.ar 1 UNL1 0.4079 22 C 4.6278 -1.8324 0.6500 C.ar 1 UNL1 0.4907 23 C 1.3514 2.4972 -0.3175 C.2 1 UNL1 0.2800 24 C 0.1043 2.4630 -0.8159 C.2 1 UNL1 -0.3786 25 C -2.1726 1.6466 -0.9533 C.2 1 UNL1 -0.3191 26 O 2.7012 -0.0580 -0.4761 O.2 1 UNL1 -0.3027 27 O 1.6513 1.8495 0.8476 O.2 1 UNL1 -0.3073 28 O -7.7639 -0.6833 0.9662 O.2 1 UNL1 -0.4071 29 N -6.7626 -1.3031 0.6423 N.pl3 1 UNL1 0.6289 30 H 2.9319 -4.1024 -1.1010 H 1 UNL1 0.1520 31 H 4.3363 -3.5611 -2.0401 H 1 UNL1 0.1520 32 H 4.5632 -4.2182 -0.4119 H 1 UNL1 0.1753 33 H 4.5487 0.1152 3.2478 H 1 UNL1 0.1582 34 H 5.9216 -0.8136 2.6385 H 1 UNL1 0.1902 35 H 5.7429 0.8799 2.1689 H 1 UNL1 0.1507 36 H 0.4427 -0.3631 -1.4397 H 1 UNL1 0.1549 37 H 1.5771 0.2495 -2.6988 H 1 UNL1 0.1399 38 H 0.4861 -1.1435 -3.0709 H 1 UNL1 0.1609 39 H 3.2565 1.9167 2.0661 H 1 UNL1 0.1703 40 H 4.1002 3.6278 0.6153 H 1 UNL1 0.1567 41 H 4.5691 2.3537 -0.5121 H 1 UNL1 0.1660 42 H -0.1159 3.0495 -1.7103 H 1 UNL1 0.1744 43 H 2.4276 4.2753 -0.9201 H 1 UNL1 0.1701 44 H 2.7464 2.8608 -1.9299 H 1 UNL1 0.1706 45 H -2.3145 2.2052 -1.8792 H 1 UNL1 0.1675 46 H -6.5511 1.3658 0.5370 H 1 UNL1 0.1831 47 H -4.4145 -2.3357 -0.1313 H 1 UNL1 0.1833 48 H -4.5278 2.6484 -0.1620 H 1 UNL1 0.1679 49 H -2.3992 -1.0356 -0.8214 H 1 UNL1 0.1680 50 H -0.4986 1.6769 1.8087 H 1 UNL1 0.1715 51 H -1.7030 0.4608 1.3726 H 1 UNL1 0.1626 52 H -0.0026 0.2232 0.9360 H 1 UNL1 0.1724 @BOND 1 38 8 1 2 37 8 1 3 8 17 1 4 8 36 1 5 31 6 1 6 17 21 1 7 44 15 1 8 45 25 1 9 42 24 1 10 30 6 1 11 6 19 1 12 6 32 1 13 25 11 1 14 25 16 2 15 21 26 ar 16 21 19 ar 17 43 15 1 18 15 23 1 19 15 14 1 20 49 5 1 21 24 23 2 22 24 16 1 23 11 5 ar 24 11 4 ar 25 5 3 ar 26 41 14 1 27 26 18 ar 28 19 22 ar 29 23 27 1 30 16 9 1 31 48 4 1 32 4 2 ar 33 3 47 1 34 3 10 ar 35 14 40 1 36 14 1 1 37 2 10 ar 38 2 46 1 39 10 29 1 40 18 1 1 41 18 20 ar 42 13 29 2 43 29 28 2 44 22 12 2 45 22 20 ar 46 27 1 1 47 52 9 1 48 1 39 1 49 9 51 1 50 9 50 1 51 20 7 1 52 35 7 1 53 7 34 1 54 7 33 1