@MOLECULE 11-cyclopentyl-2-[(2-methoxy-4-{[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl}phenyl)amino]-5-methyl-5,11-dihydro-6h-pyrimido[4,5-b][1,4]benzodiazepin-6-one 90 96 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.8902 -0.4938 2.9584 C.3 1 UNL1111 -0.3026 2 C -4.3543 -1.9112 3.2181 C.3 1 UNL1111 -0.2457 3 C -5.3966 -2.8717 2.6235 C.3 1 UNL1111 -0.2585 4 C -6.0184 -2.1159 1.4416 C.3 1 UNL1111 -0.2823 5 C -5.9141 -0.6107 1.8012 C.3 1 UNL1111 0.1144 6 N -5.6246 0.1618 0.5728 N.ar 1 UNL1111 -0.4636 7 C -6.0232 1.5343 0.5337 C.ar 1 UNL1111 0.2223 8 C -6.0226 2.3369 1.6820 C.ar 1 UNL1111 -0.2339 9 C -6.4239 3.6662 1.5955 C.ar 1 UNL1111 -0.0751 10 C -6.8243 4.2076 0.3750 C.ar 1 UNL1111 -0.1937 11 C -6.8438 3.4069 -0.7631 C.ar 1 UNL1111 -0.0502 12 C -6.4468 2.0705 -0.6910 C.ar 1 UNL1111 -0.1836 13 C -6.6182 1.2569 -1.9183 C.ar 1 UNL1111 0.5985 14 O -7.6091 1.3715 -2.6157 O.2 1 UNL1111 -0.5149 15 N -5.6092 0.4021 -2.3414 N.ar 1 UNL1111 -0.4191 16 C -5.8837 -0.4622 -3.5016 C.3 1 UNL1111 -0.2232 17 C -4.4610 0.0829 -1.5956 C.ar 1 UNL1111 -0.0958 18 C -3.2403 -0.1390 -2.2564 C.ar 1 UNL1111 0.1184 19 N -2.1329 -0.5649 -1.6266 N.ar 1 UNL1111 -0.4963 20 C -4.4544 -0.0877 -0.1755 C.ar 1 UNL1111 0.4222 21 N -3.3426 -0.4909 0.4634 N.ar 1 UNL1111 -0.5592 22 C -2.2190 -0.7618 -0.2804 C.ar 1 UNL1111 0.5163 23 N -1.1752 -1.2617 0.4685 N.pl3 1 UNL1111 -0.4416 24 C 0.1328 -1.5223 0.0306 C.ar 1 UNL1111 0.1798 25 C 1.0978 -1.7463 1.0471 C.ar 1 UNL1111 0.0995 26 C 2.4222 -2.0225 0.7458 C.ar 1 UNL1111 -0.1417 27 O 0.6812 -1.5746 2.3467 O.3 1 UNL1111 -0.3465 28 C 0.6673 -2.7904 3.0920 C.3 1 UNL1111 -0.1948 29 C 0.5375 -1.6217 -1.3040 C.ar 1 UNL1111 -0.1949 30 C 1.8648 -1.9102 -1.6085 C.ar 1 UNL1111 -0.1046 31 C 2.8031 -2.0877 -0.5944 C.ar 1 UNL1111 -0.1397 32 C 4.2184 -2.4144 -0.9144 C.2 1 UNL1111 0.5725 33 O 4.7476 -3.4255 -0.4978 O.2 1 UNL1111 -0.5177 34 N 4.8922 -1.5804 -1.8110 N.am 1 UNL1111 -0.4824 35 C 6.3175 -1.8719 -2.0526 C.3 1 UNL1111 -0.0743 36 C 7.2306 -1.1043 -1.0829 C.3 1 UNL1111 -0.3242 37 C 4.5818 -0.1437 -1.8640 C.3 1 UNL1111 -0.0652 38 C 5.4497 0.6639 -0.8819 C.3 1 UNL1111 -0.3704 39 C 6.9439 0.4089 -1.1916 C.3 1 UNL1111 0.0602 40 N 7.9044 1.1505 -0.3480 N.3 1 UNL1111 -0.4459 41 C 7.9102 2.5973 -0.6731 C.3 1 UNL1111 -0.1542 42 C 9.0601 3.2831 0.1086 C.3 1 UNL1111 -0.1167 43 N 8.9988 3.0811 1.5692 N.3 1 UNL1111 -0.3932 44 C 7.9193 3.8694 2.1978 C.3 1 UNL1111 -0.2822 45 C 8.8776 1.6385 1.8569 C.3 1 UNL1111 -0.1172 46 C 7.7128 0.9458 1.1049 C.3 1 UNL1111 -0.1531 47 H -5.3752 -0.0875 3.8599 H 1 UNL1111 0.1309 48 H -4.0658 0.1950 2.7038 H 1 UNL1111 0.1641 49 H -3.3804 -2.0461 2.7135 H 1 UNL1111 0.1408 50 H -4.1858 -2.0966 4.2882 H 1 UNL1111 0.1261 51 H -6.9164 -0.2458 2.1524 H 1 UNL1111 0.1419 52 H -4.9406 -3.8215 2.3048 H 1 UNL1111 0.1342 53 H -6.1642 -3.1289 3.3721 H 1 UNL1111 0.1307 54 H -5.4755 -2.3425 0.5073 H 1 UNL1111 0.1498 55 H -7.0637 -2.4084 1.2609 H 1 UNL1111 0.1424 56 H -5.6959 1.9321 2.6373 H 1 UNL1111 0.1704 57 H -6.4184 4.2889 2.4901 H 1 UNL1111 0.1502 58 H -7.1293 5.2497 0.3123 H 1 UNL1111 0.1576 59 H -7.1863 3.8120 -1.7198 H 1 UNL1111 0.1719 60 H -6.9768 -0.5505 -3.6703 H 1 UNL1111 0.1781 61 H -5.4437 -0.0200 -4.4118 H 1 UNL1111 0.1439 62 H -5.4832 -1.4769 -3.3512 H 1 UNL1111 0.1429 63 H -3.1400 0.0130 -3.3407 H 1 UNL1111 0.1904 64 H -1.3178 -1.2702 1.4887 H 1 UNL1111 0.3471 65 H -0.1796 -1.4777 -2.1185 H 1 UNL1111 0.2082 66 H 3.1491 -2.1878 1.5413 H 1 UNL1111 0.1772 67 H -0.0076 -3.5185 2.6320 H 1 UNL1111 0.1335 68 H 1.6775 -3.2009 3.1850 H 1 UNL1111 0.1358 69 H 0.2913 -2.4666 4.0701 H 1 UNL1111 0.1480 70 H 2.1703 -1.9991 -2.6533 H 1 UNL1111 0.1677 71 H 6.4920 -2.9699 -1.9556 H 1 UNL1111 0.1681 72 H 6.5452 -1.6016 -3.1074 H 1 UNL1111 0.1383 73 H 4.7574 0.2037 -2.9082 H 1 UNL1111 0.1426 74 H 3.5033 0.0303 -1.6517 H 1 UNL1111 0.1559 75 H 7.0693 -1.4676 -0.0511 H 1 UNL1111 0.1566 76 H 8.2948 -1.3023 -1.3088 H 1 UNL1111 0.1607 77 H 7.1466 0.7249 -2.2520 H 1 UNL1111 0.1371 78 H 5.2126 1.7375 -0.9622 H 1 UNL1111 0.1456 79 H 5.2159 0.3740 0.1579 H 1 UNL1111 0.1554 80 H 8.0930 2.7121 -1.7625 H 1 UNL1111 0.1396 81 H 6.9454 3.0953 -0.4469 H 1 UNL1111 0.1153 82 H 6.7393 1.3291 1.4733 H 1 UNL1111 0.1172 83 H 7.7391 -0.1443 1.3177 H 1 UNL1111 0.1460 84 H 10.0363 2.8670 -0.2346 H 1 UNL1111 0.1562 85 H 9.0755 4.3688 -0.1142 H 1 UNL1111 0.1344 86 H 6.9069 3.6344 1.8403 H 1 UNL1111 0.1184 87 H 7.9490 3.7107 3.2887 H 1 UNL1111 0.1455 88 H 8.1124 4.9404 2.0202 H 1 UNL1111 0.1444 89 H 9.8422 1.1654 1.5574 H 1 UNL1111 0.1570 90 H 8.7690 1.4866 2.9492 H 1 UNL1111 0.1363 @BOND 1 1 2 1 2 1 5 1 3 1 47 1 4 1 48 1 5 2 3 1 6 2 49 1 7 2 50 1 8 3 4 1 9 3 52 1 10 3 53 1 11 4 5 1 12 4 54 1 13 4 55 1 14 5 6 1 15 5 51 1 16 6 7 ar 17 6 20 ar 18 7 8 ar 19 7 12 ar 20 8 9 ar 21 8 56 1 22 9 10 ar 23 9 57 1 24 10 11 ar 25 10 58 1 26 11 12 ar 27 11 59 1 28 12 13 ar 29 13 14 2 30 13 15 ar 31 15 16 1 32 15 17 ar 33 16 60 1 34 16 61 1 35 16 62 1 36 17 18 ar 37 17 20 ar 38 18 19 ar 39 18 63 1 40 19 22 ar 41 20 21 ar 42 21 22 ar 43 22 23 1 44 23 24 1 45 23 64 1 46 24 25 ar 47 24 29 ar 48 25 26 ar 49 25 27 1 50 26 31 ar 51 26 66 1 52 27 28 1 53 28 67 1 54 28 68 1 55 28 69 1 56 29 30 ar 57 29 65 1 58 30 31 ar 59 30 70 1 60 31 32 1 61 32 33 2 62 32 34 am 63 34 35 1 64 34 37 1 65 35 36 1 66 35 71 1 67 35 72 1 68 36 39 1 69 36 75 1 70 36 76 1 71 37 38 1 72 37 73 1 73 37 74 1 74 38 39 1 75 38 78 1 76 38 79 1 77 39 40 1 78 39 77 1 79 40 41 1 80 40 46 1 81 41 42 1 82 41 80 1 83 41 81 1 84 42 43 1 85 42 84 1 86 42 85 1 87 43 44 1 88 43 45 1 89 44 86 1 90 44 87 1 91 44 88 1 92 45 46 1 93 45 89 1 94 45 90 1 95 46 82 1 96 46 83 1