@MOLECULE dimethyl 5-(1,3-benzodioxol-5-yl)-2-oxo-3-(3,4,5-trimethoxybenzoyl)tetrahydro-3,4-furandicarboxylate 61 64 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.0368 0.7140 -1.9064 O.3 1 UNL1 -0.3725 2 C 2.4278 -0.4786 -1.2170 C.3 1 UNL1 0.1310 3 C 0.7632 1.0956 -1.6007 C.2 1 UNL1 0.5869 4 C 1.3111 -0.7887 -0.1788 C.3 1 UNL1 -0.2252 5 C 0.1564 0.1449 -0.5622 C.3 1 UNL1 -0.2741 6 C -0.3521 0.9261 0.6280 C.2 1 UNL1 0.5857 7 O -0.6200 2.0937 0.6719 O.2 1 UNL1 -0.4457 8 O -0.4549 0.0898 1.6886 O.3 1 UNL1 -0.3846 9 C 0.9164 -2.2425 -0.1519 C.2 1 UNL1 0.5993 10 O -0.1681 -2.6986 0.0887 O.2 1 UNL1 -0.4757 11 O 2.0052 -3.0144 -0.3955 O.3 1 UNL1 -0.4141 12 C 5.3522 1.2424 0.3545 C.ar 1 UNL1 0.1206 13 C 6.1709 0.1340 0.6776 C.ar 1 UNL1 0.1390 14 C 5.7983 -1.1578 0.3948 C.ar 1 UNL1 -0.1948 15 C 4.5539 -1.3150 -0.2410 C.ar 1 UNL1 -0.1418 16 C 3.7467 -0.2243 -0.5527 C.ar 1 UNL1 -0.0747 17 C 4.1327 1.0986 -0.2591 C.ar 1 UNL1 -0.1618 18 O 7.3263 0.5603 1.2801 O.3 1 UNL1 -0.3429 19 C 7.2212 2.0023 1.3276 C.3 1 UNL1 0.1566 20 O 5.9634 2.4083 0.7431 O.3 1 UNL1 -0.3339 21 O 0.2618 2.0331 -2.1384 O.2 1 UNL1 -0.3698 22 C -1.0014 -0.5987 -1.2759 C.2 1 UNL1 0.5076 23 O -0.7487 -1.3246 -2.1945 O.2 1 UNL1 -0.3763 24 C -2.3586 -0.3115 -0.7680 C.ar 1 UNL1 -0.1000 25 C -2.9986 -1.2619 0.0125 C.ar 1 UNL1 -0.1919 26 C -2.9532 0.9140 -1.0683 C.ar 1 UNL1 -0.2110 27 C -4.2773 -0.9837 0.5270 C.ar 1 UNL1 0.1885 28 C -4.2198 1.1762 -0.5570 C.ar 1 UNL1 0.1826 29 C -4.8981 0.2394 0.2393 C.ar 1 UNL1 0.0147 30 O -4.7476 -1.9945 1.2960 O.3 1 UNL1 -0.2909 31 C -6.0343 -1.8506 1.8826 C.3 1 UNL1 -0.1940 32 O -6.0972 0.5382 0.8289 O.3 1 UNL1 -0.3292 33 C -7.1577 0.7278 -0.1092 C.3 1 UNL1 -0.2043 34 O -4.8257 2.3491 -0.9306 O.3 1 UNL1 -0.3382 35 C -4.8137 3.3206 0.1155 C.3 1 UNL1 -0.1962 36 C -1.0335 0.6536 2.8639 C.3 1 UNL1 -0.1674 37 C 1.7730 -4.4213 -0.4115 C.3 1 UNL1 -0.1644 38 H 2.4947 -1.2537 -2.0187 H 1 UNL1 0.1769 39 H 1.6886 -0.5457 0.8561 H 1 UNL1 0.2092 40 H 6.4226 -2.0098 0.6412 H 1 UNL1 0.1739 41 H 4.2231 -2.3260 -0.4892 H 1 UNL1 0.1727 42 H 3.5091 1.9520 -0.5202 H 1 UNL1 0.1938 43 H 8.0297 2.4175 0.7097 H 1 UNL1 0.1445 44 H 7.2127 2.3021 2.3846 H 1 UNL1 0.1424 45 H -2.5236 -2.2210 0.2433 H 1 UNL1 0.2034 46 H -2.4443 1.6666 -1.6757 H 1 UNL1 0.2000 47 H -6.1281 -2.7853 2.4515 H 1 UNL1 0.1454 48 H -6.8089 -1.7828 1.1135 H 1 UNL1 0.1373 49 H -6.0678 -0.9837 2.5510 H 1 UNL1 0.1433 50 H -8.0215 0.9003 0.5422 H 1 UNL1 0.1424 51 H -7.2971 -0.1669 -0.7219 H 1 UNL1 0.1309 52 H -6.9674 1.6021 -0.7425 H 1 UNL1 0.1533 53 H -5.3220 4.1748 -0.3464 H 1 UNL1 0.1464 54 H -3.7817 3.5790 0.3786 H 1 UNL1 0.1415 55 H -5.3648 2.9583 0.9890 H 1 UNL1 0.1366 56 H -1.0239 -0.1905 3.5640 H 1 UNL1 0.1502 57 H -2.0583 0.9818 2.6582 H 1 UNL1 0.1444 58 H -0.4246 1.4877 3.2261 H 1 UNL1 0.1403 59 H 2.7741 -4.8336 -0.5795 H 1 UNL1 0.1449 60 H 1.0904 -4.6757 -1.2305 H 1 UNL1 0.1470 61 H 1.3590 -4.7497 0.5478 H 1 UNL1 0.1426 @BOND 1 23 22 2 2 21 3 2 3 38 2 1 4 1 3 1 5 1 2 1 6 46 26 1 7 3 5 1 8 22 24 1 9 22 5 1 10 60 37 1 11 2 16 1 12 2 4 1 13 26 24 ar 14 26 28 ar 15 34 28 1 16 34 35 1 17 24 25 ar 18 52 33 1 19 51 33 1 20 59 37 1 21 5 4 1 22 5 6 1 23 28 29 ar 24 16 17 ar 25 16 15 ar 26 42 17 1 27 41 15 1 28 37 11 1 29 37 61 1 30 11 9 1 31 53 35 1 32 17 12 ar 33 15 14 ar 34 4 9 1 35 4 39 1 36 9 10 2 37 33 50 1 38 33 32 1 39 25 45 1 40 25 27 ar 41 35 54 1 42 35 55 1 43 29 27 ar 44 29 32 1 45 12 13 ar 46 12 20 1 47 14 40 1 48 14 13 ar 49 27 30 1 50 6 7 2 51 6 8 1 52 13 18 1 53 43 19 1 54 20 19 1 55 48 31 1 56 18 19 1 57 30 31 1 58 19 44 1 59 8 36 1 60 31 47 1 61 31 49 1 62 57 36 1 63 36 58 1 64 36 56 1