@MOLECULE 5-(2-ethoxy-5-{[4-(2-hydroxyethyl)-1-piperazinyl]acetyl}phenyl)-1-methyl-3-propyl-1,4-dihydro-7h-pyrazolo[4,3-d]pyrimidin-7-one 69 72 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -10.3802 1.5544 -1.3653 O.3 1 UNL1 -0.5638 2 O -3.1139 -2.3669 1.6783 O.2 1 UNL1 -0.4170 3 O 2.7791 -2.3980 -0.5635 O.3 1 UNL1 -0.3870 4 O 1.8357 3.6581 -0.3421 O.2 1 UNL1 -0.4632 5 N -7.0991 0.3770 -0.3486 N.3 1 UNL1 -0.4326 6 N -4.5263 -0.1239 0.8386 N.3 1 UNL1 -0.3890 7 N 3.4480 -0.0301 0.3504 N.ar 1 UNL1 -0.4391 8 N 4.8644 3.2092 0.0153 N.ar 1 UNL1 0.0023 9 N 6.0137 2.5442 0.2136 N.ar 1 UNL1 -0.2338 10 N 1.5772 1.4040 -0.0532 N.ar 1 UNL1 -0.5871 11 C -5.0405 1.2610 0.6730 C.3 1 UNL1 -0.1249 12 C -5.0551 -0.9852 -0.2482 C.3 1 UNL1 -0.1280 13 C -6.5854 1.2309 0.7507 C.3 1 UNL1 -0.1223 14 C -6.5991 -1.0068 -0.1630 C.3 1 UNL1 -0.1178 15 C -8.5770 0.4142 -0.4168 C.3 1 UNL1 -0.1413 16 C -3.0465 -0.1109 0.8348 C.3 1 UNL1 -0.2272 17 C -8.9597 1.5846 -1.3468 C.3 1 UNL1 0.0050 18 C -2.4833 -1.4867 1.1522 C.2 1 UNL1 0.4656 19 C -1.0746 -1.7196 0.7368 C.ar 1 UNL1 -0.2589 20 C -0.1415 -0.6895 0.6687 C.ar 1 UNL1 0.0349 21 C 1.1668 -0.9382 0.2412 C.ar 1 UNL1 -0.2021 22 C 4.2973 1.0585 0.2577 C.ar 1 UNL1 0.0326 23 C 5.7095 1.2165 0.3643 C.ar 1 UNL1 0.0039 24 C -0.7022 -3.0259 0.4049 C.ar 1 UNL1 0.0239 25 C 2.0893 0.2090 0.1535 C.ar 1 UNL1 0.4640 26 C 3.7816 2.3622 0.0322 C.ar 1 UNL1 -0.2000 27 C 6.7400 0.1806 0.5853 C.3 1 UNL1 -0.2516 28 C 1.5099 -2.2549 -0.1286 C.ar 1 UNL1 0.3259 29 C 0.5863 -3.3007 -0.0363 C.ar 1 UNL1 -0.3431 30 C 6.9892 -0.6096 -0.7108 C.3 1 UNL1 -0.2427 31 C 2.3430 2.5801 -0.1418 C.ar 1 UNL1 0.6189 32 C 4.8508 4.6510 -0.1529 C.3 1 UNL1 -0.2401 33 C 7.8981 -1.8080 -0.4483 C.3 1 UNL1 -0.4386 34 C 3.1976 -3.6759 -1.0698 C.3 1 UNL1 0.0002 35 C 4.6064 -3.4033 -1.5677 C.3 1 UNL1 -0.4632 36 H -4.7258 1.7260 -0.2862 H 1 UNL1 0.1298 37 H -4.6458 1.8854 1.5023 H 1 UNL1 0.1372 38 H -4.6753 -2.0195 -0.0992 H 1 UNL1 0.1488 39 H -4.7413 -0.6449 -1.2582 H 1 UNL1 0.1257 40 H -6.8995 0.8725 1.7555 H 1 UNL1 0.1321 41 H -6.9839 2.2583 0.6217 H 1 UNL1 0.1347 42 H -7.0011 -1.6464 -0.9761 H 1 UNL1 0.1357 43 H -6.9118 -1.4517 0.8066 H 1 UNL1 0.1343 44 H -9.0722 0.5326 0.5693 H 1 UNL1 0.1365 45 H -8.9765 -0.5292 -0.8489 H 1 UNL1 0.1503 46 H -2.6170 0.2675 -0.1219 H 1 UNL1 0.1511 47 H -2.7085 0.5867 1.6418 H 1 UNL1 0.1748 48 H -8.5636 1.4371 -2.3654 H 1 UNL1 0.1227 49 H -8.6310 2.5603 -0.9531 H 1 UNL1 0.1151 50 H -0.4172 0.3404 0.9413 H 1 UNL1 0.1932 51 H -1.4377 -3.8331 0.4932 H 1 UNL1 0.1694 52 H 7.6918 0.6439 0.9301 H 1 UNL1 0.1699 53 H 6.4310 -0.5024 1.4036 H 1 UNL1 0.1522 54 H 3.8249 -0.9669 0.4131 H 1 UNL1 0.3397 55 H -10.7244 2.1573 -2.0484 H 1 UNL1 0.3131 56 H 0.8586 -4.3167 -0.3001 H 1 UNL1 0.1680 57 H 6.0285 -0.9395 -1.1474 H 1 UNL1 0.1325 58 H 7.4444 0.0591 -1.4686 H 1 UNL1 0.1492 59 H 3.8270 4.9882 -0.4276 H 1 UNL1 0.1940 60 H 5.1488 5.1573 0.7865 H 1 UNL1 0.1695 61 H 5.5561 4.9599 -0.9491 H 1 UNL1 0.1719 62 H 8.8687 -1.4923 -0.0466 H 1 UNL1 0.1483 63 H 7.4569 -2.5028 0.2742 H 1 UNL1 0.1383 64 H 8.0950 -2.3660 -1.3707 H 1 UNL1 0.1410 65 H 3.1691 -4.4083 -0.2446 H 1 UNL1 0.1302 66 H 2.5151 -3.9799 -1.8837 H 1 UNL1 0.1336 67 H 4.6259 -2.5490 -2.2617 H 1 UNL1 0.1709 68 H 5.2958 -3.1702 -0.7449 H 1 UNL1 0.1623 69 H 5.0098 -4.2710 -2.1039 H 1 UNL1 0.1609 @BOND 1 48 17 1 2 67 35 1 3 69 35 1 4 55 1 1 5 66 34 1 6 35 34 1 7 35 68 1 8 58 30 1 9 64 33 1 10 1 17 1 11 17 49 1 12 17 15 1 13 39 12 1 14 57 30 1 15 34 3 1 16 34 65 1 17 42 14 1 18 61 32 1 19 45 15 1 20 30 33 1 21 30 27 1 22 3 28 1 23 33 62 1 24 33 63 1 25 59 32 1 26 15 5 1 27 15 44 1 28 5 14 1 29 5 13 1 30 4 31 2 31 56 29 1 32 36 11 1 33 12 14 1 34 12 38 1 35 12 6 1 36 14 43 1 37 32 8 1 38 32 60 1 39 31 10 ar 40 31 26 ar 41 28 29 ar 42 28 21 ar 43 46 16 1 44 10 25 ar 45 29 24 ar 46 8 26 ar 47 8 9 ar 48 26 22 ar 49 25 21 1 50 25 7 ar 51 9 23 ar 52 21 20 ar 53 22 7 ar 54 22 23 ar 55 7 54 1 56 23 27 1 57 24 51 1 58 24 19 ar 59 27 52 1 60 27 53 1 61 41 13 1 62 20 19 ar 63 20 50 1 64 11 13 1 65 11 6 1 66 11 37 1 67 19 18 1 68 13 40 1 69 16 6 1 70 16 18 1 71 16 47 1 72 18 2 2