@MOLECULE ethyl 4-{(4z)-4-[(5-nitro-2-furyl)methylene]-3,5-dioxo-1-pyrazolidinyl}benzoate 40 42 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 5.5390 0.0494 -0.1322 C.ar 1 UNL1 -0.1910 2 C 5.5592 1.4760 -0.0941 C.ar 1 UNL1 -0.1288 3 C -2.1184 -2.0366 0.5442 C.ar 1 UNL1 -0.2409 4 C -3.3936 -1.5391 0.7851 C.ar 1 UNL1 -0.0429 5 C -2.9391 0.3620 -0.6504 C.ar 1 UNL1 -0.0426 6 C -1.6647 -0.1290 -0.9068 C.ar 1 UNL1 -0.2102 7 C -6.7520 1.8297 0.0157 C.3 1 UNL1 0.0102 8 C -6.7690 3.0755 -0.8541 C.3 1 UNL1 -0.4630 9 H -0.2179 -3.8752 -0.6326 H 1 UNL1 0.3338 10 C 4.2607 1.8574 0.1662 C.ar 1 UNL1 0.0002 11 C 4.2286 -0.3334 0.0894 C.ar 1 UNL1 0.0478 12 C -1.2596 -1.3343 -0.3114 C.ar 1 UNL1 0.2136 13 C -3.8052 -0.3459 0.1861 C.ar 1 UNL1 -0.1751 14 O 4.3471 4.1135 0.0872 O.2 1 UNL1 -0.3844 15 O 1.1919 0.1689 -0.7495 O.2 1 UNL1 -0.3805 16 O 2.2811 -4.3144 0.1805 O.2 1 UNL1 -0.4323 17 O -5.9736 -0.3888 1.2081 O.2 1 UNL1 -0.5141 18 C -5.1686 0.1308 0.4733 C.2 1 UNL1 0.6063 19 O -5.4473 1.2685 -0.2079 O.3 1 UNL1 -0.4272 20 C 2.3139 -1.8924 -0.0918 C.2 1 UNL1 -0.2696 21 C 1.1999 -1.0000 -0.4964 C.2 1 UNL1 0.5570 22 C 1.7347 -3.2638 -0.0208 C.2 1 UNL1 0.5622 23 C 3.6021 -1.6233 0.1468 C.2 1 UNL1 0.0249 24 O 2.5077 3.1959 0.7555 O.2 1 UNL1 -0.3378 25 N 3.6515 3.1436 0.3485 N.pl3 1 UNL1 0.6303 26 N 0.0266 -1.8344 -0.6885 N.am 1 UNL1 -0.3248 27 N 0.3360 -3.1405 -0.2003 N.am 1 UNL1 -0.4446 28 O 3.4161 0.7712 0.2773 O.2 1 UNL1 -0.0208 29 H 6.3869 -0.5848 -0.3074 H 1 UNL1 0.1841 30 H 6.4150 2.1128 -0.2373 H 1 UNL1 0.1953 31 H 4.2878 -2.4564 0.4048 H 1 UNL1 0.1973 32 H -1.7952 -2.9534 1.0350 H 1 UNL1 0.1779 33 H -4.0793 -2.0761 1.4491 H 1 UNL1 0.1775 34 H -3.2620 1.3031 -1.1056 H 1 UNL1 0.1765 35 H -0.9868 0.4223 -1.5623 H 1 UNL1 0.1915 36 H -6.8573 2.0517 1.0924 H 1 UNL1 0.1357 37 H -7.5092 1.0832 -0.2817 H 1 UNL1 0.1344 38 H -7.7317 3.5940 -0.7808 H 1 UNL1 0.1536 39 H -5.9806 3.7808 -0.5587 H 1 UNL1 0.1609 40 H -6.5974 2.8276 -1.9099 H 1 UNL1 0.1595 @BOND 1 40 8 1 2 35 6 1 3 34 5 1 4 6 5 ar 5 6 12 ar 6 8 38 1 7 8 39 1 8 8 7 1 9 15 21 2 10 26 21 am 11 26 12 1 12 26 27 1 13 5 13 ar 14 9 27 1 15 21 20 1 16 12 3 ar 17 29 1 1 18 37 7 1 19 30 2 1 20 19 7 1 21 19 18 1 22 27 22 am 23 1 2 ar 24 1 11 ar 25 2 10 ar 26 20 22 1 27 20 23 2 28 22 16 2 29 7 36 1 30 14 25 2 31 11 23 1 32 11 28 ar 33 23 31 1 34 10 28 ar 35 10 25 1 36 13 18 1 37 13 4 ar 38 25 24 2 39 18 17 2 40 3 4 ar 41 3 32 1 42 4 33 1