@MOLECULE 5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-6-ium-7-one 66 69 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 3.6132 -0.7216 -1.7602 S.O2 1 UNL1 2.3564 2 O 4.4591 -1.8831 -1.9272 O.2 1 UNL1 -0.9156 3 O 3.4051 0.2495 -2.8029 O.2 1 UNL1 -0.8665 4 O -1.5933 -2.5585 0.2671 O.3 1 UNL1 -0.3877 5 O -2.5992 2.5289 -2.9214 O.2 1 UNL1 -0.4491 6 N 4.2562 0.1510 -0.3907 N.3 1 UNL1 -0.7512 7 N 4.8795 1.4049 2.1051 N.3 1 UNL1 -0.4305 8 N -2.3684 -0.0396 0.2470 N.ar 1 UNL1 -0.4466 9 N -4.7472 2.4180 -0.7128 N.ar 1 UNL1 0.0029 10 N -1.5254 0.8406 -1.8104 N.ar 1 UNL1 -0.5756 11 N -5.3566 2.0277 0.4180 N.ar 1 UNL1 -0.2340 12 C 3.5221 1.3478 0.0504 C.3 1 UNL1 -0.0760 13 C 4.7525 -0.6450 0.7422 C.3 1 UNL1 -0.0765 14 C 4.4516 2.2142 0.9379 C.3 1 UNL1 -0.1259 15 C 5.6677 0.2414 1.6265 C.3 1 UNL1 -0.1290 16 C 5.6668 2.2107 3.0721 C.3 1 UNL1 -0.1037 17 C 2.0454 -1.3062 -1.2032 C.ar 1 UNL1 -0.4980 18 C 4.7385 3.1777 3.8175 C.3 1 UNL1 -0.4463 19 C 0.9244 -0.4836 -1.2583 C.ar 1 UNL1 0.0704 20 C 1.9441 -2.6019 -0.6968 C.ar 1 UNL1 0.0373 21 C -0.2984 -0.9173 -0.7350 C.ar 1 UNL1 -0.2121 22 C -0.3786 -2.2239 -0.2101 C.ar 1 UNL1 0.3345 23 C -1.4522 -0.0017 -0.8052 C.ar 1 UNL1 0.4560 24 C 0.7340 -3.0706 -0.1984 C.ar 1 UNL1 -0.3525 25 C -3.4580 0.8102 0.1577 C.ar 1 UNL1 0.0323 26 C -3.5846 1.7166 -0.9278 C.ar 1 UNL1 -0.1993 27 C -4.5936 1.0413 0.9863 C.ar 1 UNL1 0.0029 28 C -4.9600 0.3744 2.2528 C.3 1 UNL1 -0.2517 29 C -2.5702 1.7681 -1.9845 C.ar 1 UNL1 0.6144 30 C -5.5622 -1.0125 1.9701 C.3 1 UNL1 -0.2427 31 C -5.3239 3.4459 -1.5602 C.3 1 UNL1 -0.2400 32 C -5.7199 -1.8069 3.2642 C.3 1 UNL1 -0.4389 33 C -1.8121 -3.8996 0.7357 C.3 1 UNL1 -0.0031 34 C -3.2920 -3.9046 1.0773 C.3 1 UNL1 -0.4595 35 H 2.6078 1.0905 0.6336 H 1 UNL1 0.1277 36 H 3.2165 1.9491 -0.8392 H 1 UNL1 0.1591 37 H 5.3509 -1.5060 0.3602 H 1 UNL1 0.1568 38 H 3.9241 -1.0461 1.3696 H 1 UNL1 0.1227 39 H 5.3068 2.5865 0.3345 H 1 UNL1 0.1284 40 H 3.8879 3.0983 1.3009 H 1 UNL1 0.1370 41 H 6.0073 -0.3481 2.5026 H 1 UNL1 0.1305 42 H 6.5697 0.5387 1.0500 H 1 UNL1 0.1297 43 H 6.1280 1.5137 3.8076 H 1 UNL1 0.1347 44 H 6.4997 2.7674 2.5925 H 1 UNL1 0.1145 45 H 4.4230 4.0144 3.1865 H 1 UNL1 0.1437 46 H 3.8293 2.6587 4.1510 H 1 UNL1 0.1611 47 H 5.2336 3.5923 4.7017 H 1 UNL1 0.1455 48 H 0.9678 0.5185 -1.7270 H 1 UNL1 0.2087 49 H 2.8151 -3.2728 -0.6910 H 1 UNL1 0.1743 50 H 0.6672 -4.0817 0.1866 H 1 UNL1 0.1657 51 H -2.3515 -0.7706 0.9452 H 1 UNL1 0.3367 52 H -4.0712 0.2862 2.9119 H 1 UNL1 0.1516 53 H -5.6900 0.9915 2.8236 H 1 UNL1 0.1699 54 H -4.9291 -1.5647 1.2511 H 1 UNL1 0.1323 55 H -6.5432 -0.8936 1.4683 H 1 UNL1 0.1496 56 H -4.5991 3.7294 -2.3555 H 1 UNL1 0.1947 57 H -5.5789 4.3465 -0.9682 H 1 UNL1 0.1718 58 H -6.2514 3.0790 -2.0428 H 1 UNL1 0.1697 59 H -6.1726 -2.7869 3.0763 H 1 UNL1 0.1410 60 H -4.7565 -1.9745 3.7577 H 1 UNL1 0.1382 61 H -6.3664 -1.2818 3.9780 H 1 UNL1 0.1485 62 H -1.1685 -4.0753 1.6148 H 1 UNL1 0.1285 63 H -1.5644 -4.6070 -0.0760 H 1 UNL1 0.1349 64 H -3.9015 -3.5908 0.2159 H 1 UNL1 0.1722 65 H -3.5241 -3.2221 1.9064 H 1 UNL1 0.1628 66 H -3.6257 -4.9080 1.3695 H 1 UNL1 0.1621 @BOND 1 5 29 2 2 3 1 2 3 56 31 1 4 58 31 1 5 29 10 ar 6 29 26 ar 7 2 1 2 8 10 23 ar 9 1 17 1 10 1 6 1 11 48 19 1 12 31 57 1 13 31 9 1 14 19 17 ar 15 19 21 ar 16 17 20 ar 17 26 9 ar 18 26 25 ar 19 36 12 1 20 23 21 1 21 23 8 ar 22 21 22 ar 23 9 11 ar 24 20 49 1 25 20 24 ar 26 6 12 1 27 6 13 1 28 22 24 ar 29 22 4 1 30 24 50 1 31 63 33 1 32 12 35 1 33 12 14 1 34 25 8 ar 35 25 27 ar 36 64 34 1 37 8 51 1 38 4 33 1 39 39 14 1 40 37 13 1 41 11 27 ar 42 33 34 1 43 33 62 1 44 13 38 1 45 13 15 1 46 14 40 1 47 14 7 1 48 27 28 1 49 42 15 1 50 34 66 1 51 34 65 1 52 54 30 1 53 55 30 1 54 15 7 1 55 15 41 1 56 30 28 1 57 30 32 1 58 7 16 1 59 28 53 1 60 28 52 1 61 44 16 1 62 16 43 1 63 16 18 1 64 59 32 1 65 45 18 1 66 32 60 1 67 32 61 1 68 18 46 1 69 18 47 1