@MOLECULE 4-[(4-chlorophenyl)amino]-2-{4-[(2e)-2-(hydroxyimino)propanoyl]-1-piperazinyl}-6-isopropyl-5,6-dihydro-7h-pyrrolo[3,4-d]pyrimidin-7-one 59 62 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.9347 2.8805 -0.8449 C.ar 1 UNL1 -0.1601 2 C -3.4976 3.0577 1.0204 C.ar 1 UNL1 -0.2212 3 C -1.7507 4.2587 -0.8175 C.ar 1 UNL1 -0.1284 4 C -3.3214 4.4372 1.0380 C.ar 1 UNL1 -0.1309 5 C -4.2763 -5.7855 -0.6085 C.3 1 UNL1 -0.4764 6 C -3.7254 -5.2617 1.8012 C.3 1 UNL1 -0.4917 7 C 6.5628 -0.3924 -1.1761 C.3 1 UNL1 -0.4594 8 H -3.9320 0.5802 0.4828 H 1 UNL1 0.3189 9 C -2.1050 -0.0903 -0.1697 C.ar 1 UNL1 0.4789 10 C 0.0946 -0.6806 -0.7395 C.ar 1 UNL1 0.5326 11 C -2.7975 2.2783 0.0824 C.ar 1 UNL1 0.2077 12 C -2.4472 5.0083 0.1224 C.ar 1 UNL1 -0.0149 13 O -1.3857 -4.8323 -0.3563 O.2 1 UNL1 -0.4503 14 O 5.0825 1.8793 0.2320 O.2 1 UNL1 -0.5036 15 C -3.7023 -2.1929 0.1922 C.3 1 UNL1 -0.0192 16 C 1.7639 1.1079 -0.9297 C.3 1 UNL1 -0.1162 17 C 2.4478 -1.2404 -1.1095 C.3 1 UNL1 -0.1180 18 C 2.4562 1.2073 0.4507 C.3 1 UNL1 -0.1062 19 C 3.1447 -1.1430 0.2713 C.3 1 UNL1 -0.1107 20 O 7.3737 -1.8000 1.0650 O.2 1 UNL1 -0.3159 21 C 4.8415 0.6921 0.3058 C.2 1 UNL1 0.5686 22 C 5.9584 -0.3162 0.1810 C.2 1 UNL1 0.0377 23 C -1.9573 -3.7807 -0.2462 C.2 1 UNL1 0.5747 24 H 7.5299 -2.1533 1.9954 H 1 UNL1 0.3152 25 C -1.4007 -2.3749 -0.3802 C.ar 1 UNL1 0.1996 26 C -2.4337 -1.4555 -0.1051 C.ar 1 UNL1 -0.3984 27 C -4.2106 -4.6866 0.4614 C.3 1 UNL1 0.1682 28 CL -2.2207 6.7038 0.1523 Cl 1 UNL1 -0.0878 29 N 6.3063 -0.9462 1.2509 N.2 1 UNL1 -0.1608 30 N -0.1543 -2.0453 -0.6798 N.ar 1 UNL1 -0.4808 31 N -0.8311 0.2872 -0.4703 N.ar 1 UNL1 -0.6003 32 N -3.0535 0.8845 0.0751 N.pl3 1 UNL1 -0.4830 33 N 1.3345 -0.2772 -1.2023 N.pl3 1 UNL1 -0.3523 34 N -3.3171 -3.6164 0.0030 N.am 1 UNL1 -0.5307 35 N 3.5579 0.2369 0.5454 N.am 1 UNL1 -0.4617 36 H -4.0644 -2.0145 1.2277 H 1 UNL1 0.1410 37 H -4.5178 -1.9359 -0.5209 H 1 UNL1 0.1540 38 H -5.2331 -4.2411 0.5947 H 1 UNL1 0.1270 39 H 0.8962 1.8065 -0.9760 H 1 UNL1 0.1805 40 H 2.4601 1.4097 -1.7448 H 1 UNL1 0.1601 41 H 3.1578 -1.0098 -1.9340 H 1 UNL1 0.1515 42 H 2.0821 -2.2831 -1.2850 H 1 UNL1 0.1976 43 H 2.8358 2.2429 0.6201 H 1 UNL1 0.1823 44 H 1.7293 0.9958 1.2685 H 1 UNL1 0.1607 45 H 2.4422 -1.4653 1.0787 H 1 UNL1 0.1705 46 H 4.0053 -1.8426 0.3224 H 1 UNL1 0.1625 47 H -4.5854 -5.3801 -1.5785 H 1 UNL1 0.1557 48 H -3.2916 -6.2547 -0.7584 H 1 UNL1 0.1807 49 H -4.9812 -6.5717 -0.3253 H 1 UNL1 0.1467 50 H -3.6830 -4.4950 2.5804 H 1 UNL1 0.1477 51 H -4.3842 -6.0629 2.1488 H 1 UNL1 0.1515 52 H -2.7153 -5.6872 1.7037 H 1 UNL1 0.1757 53 H -1.4085 2.2725 -1.5851 H 1 UNL1 0.1940 54 H -4.1676 2.5908 1.7386 H 1 UNL1 0.1618 55 H -1.0732 4.7344 -1.5283 H 1 UNL1 0.1748 56 H -3.8578 5.0499 1.7632 H 1 UNL1 0.1711 57 H 5.9784 -1.0415 -1.8448 H 1 UNL1 0.1671 58 H 6.6301 0.6035 -1.6471 H 1 UNL1 0.1811 59 H 7.5884 -0.7982 -1.1473 H 1 UNL1 0.1811 @BOND 1 41 17 1 2 57 7 1 3 40 16 1 4 58 7 1 5 53 1 1 6 47 5 1 7 55 3 1 8 42 17 1 9 33 17 1 10 33 16 1 11 33 10 1 12 7 59 1 13 7 22 1 14 17 19 1 15 39 16 1 16 16 18 1 17 1 3 ar 18 1 11 ar 19 3 12 ar 20 48 5 1 21 10 30 ar 22 10 31 ar 23 30 25 ar 24 5 49 1 25 5 27 1 26 37 15 1 27 31 9 ar 28 25 23 1 29 25 26 ar 30 13 23 2 31 23 34 am 32 9 26 ar 33 9 32 1 34 26 15 1 35 34 15 1 36 34 27 1 37 32 11 1 38 32 8 1 39 11 2 ar 40 12 28 1 41 12 4 ar 42 22 21 1 43 22 29 2 44 15 36 1 45 14 21 2 46 19 46 1 47 19 35 1 48 19 45 1 49 21 35 am 50 18 35 1 51 18 43 1 52 18 44 1 53 27 38 1 54 27 6 1 55 2 4 ar 56 2 54 1 57 4 56 1 58 20 29 1 59 20 24 1 60 52 6 1 61 6 51 1 62 6 50 1