@MOLECULE n-{(2s)-6-amino-1-oxo-1-[4-(4-pyridinyl)-1-piperazinyl]-2-hexanyl}-3,5-dibromo-nalpha-{[4-(2-oxo-1,4-dihydro-3(2h)-quinazolinyl)-1-piperidinyl]carbonyl}-d-tyrosinamide 101 106 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.9554 -0.2351 -6.3489 N.3 1 UNL1111111111 -0.6490 2 C 3.3340 -0.5309 -5.0382 C.3 1 UNL1111111111 -0.1046 3 C 4.3049 -0.1159 -3.9172 C.3 1 UNL1111111111 -0.2833 4 C 3.6339 -0.3162 -2.5571 C.3 1 UNL1111111111 -0.2638 5 C 4.5204 0.1960 -1.4187 C.3 1 UNL1111111111 -0.2998 6 C 3.9355 -0.1970 -0.0431 C.3 1 UNL1111111111 0.0168 7 N 2.7013 0.5281 0.2658 N.am 1 UNL1111111111 -0.5896 8 C 1.4962 0.0285 -0.1663 C.2 1 UNL1111111111 0.5528 9 O 1.4312 -1.0264 -0.7676 O.2 1 UNL1111111111 -0.5479 10 C 0.2527 0.8923 0.1123 C.3 1 UNL1111111111 0.0485 11 C 0.4099 2.2452 -0.6395 C.3 1 UNL1111111111 -0.3044 12 C -0.7723 3.1208 -0.3725 C.ar 1 UNL1111111111 -0.0326 13 C -1.8630 3.0998 -1.2505 C.ar 1 UNL1111111111 -0.0932 14 C -2.9822 3.8661 -0.9728 C.ar 1 UNL1111111111 -0.1096 15 BR -4.4788 3.7991 -2.1192 Br 1 UNL1111111111 -0.0207 16 C -3.0296 4.6751 0.1705 C.ar 1 UNL1111111111 0.2653 17 O -4.1674 5.3836 0.3243 O.3 1 UNL1111111111 -0.4304 18 C -1.9304 4.6999 1.0306 C.ar 1 UNL1111111111 -0.1639 19 BR -1.9519 5.7799 2.5824 Br 1 UNL1111111111 -0.0352 20 C -0.8090 3.9211 0.7704 C.ar 1 UNL1111111111 -0.0806 21 N -0.9007 0.1572 -0.3881 N.am 1 UNL1111111111 -0.6298 22 C -2.1363 0.3453 0.2235 C.2 1 UNL1111111111 0.7200 23 O -2.2254 0.9586 1.2737 O.2 1 UNL1111111111 -0.5651 24 N -3.2784 -0.0172 -0.5142 N.am 1 UNL1111111111 -0.4912 25 C -4.5457 -0.0088 0.2421 C.3 1 UNL1111111111 -0.0634 26 C -4.9026 -1.3925 0.8097 C.3 1 UNL1111111111 -0.3635 27 C -4.9247 -2.4198 -0.3390 C.3 1 UNL1111111111 0.1302 28 C -3.5371 -2.4538 -1.0111 C.3 1 UNL1111111111 -0.3468 29 C -3.2398 -1.0500 -1.5601 C.3 1 UNL1111111111 -0.0701 30 N -5.3064 -3.7751 0.1083 N.am 1 UNL1111111111 -0.5271 31 C -6.7228 -4.1239 -0.1096 C.3 1 UNL1111111111 -0.0559 32 C -7.0241 -5.5472 0.2519 C.ar 1 UNL1111111111 -0.1405 33 C -8.1399 -6.1925 -0.2715 C.ar 1 UNL1111111111 -0.0989 34 C -8.4370 -7.5001 0.1088 C.ar 1 UNL1111111111 -0.2094 35 C -7.6161 -8.1670 1.0180 C.ar 1 UNL1111111111 -0.0762 36 C -6.4911 -7.5442 1.5463 C.ar 1 UNL1111111111 -0.2588 37 C -6.1901 -6.2310 1.1535 C.ar 1 UNL1111111111 0.2385 38 N -5.0593 -5.5865 1.6610 N.am 1 UNL1111111111 -0.5746 39 C -4.5767 -4.3740 1.1260 C.2 1 UNL1111111111 0.7161 40 O -3.5133 -3.9499 1.5394 O.2 1 UNL1111111111 -0.5391 41 C 4.9680 0.2161 1.0197 C.2 1 UNL1111111111 0.5343 42 O 4.9521 1.3452 1.4765 O.2 1 UNL1111111111 -0.5455 43 N 5.8592 -0.7163 1.5043 N.am 1 UNL1111111111 -0.4729 44 C 6.9554 -0.2632 2.3725 C.3 1 UNL1111111111 -0.0772 45 C 8.2928 -0.1872 1.5901 C.3 1 UNL1111111111 -0.1206 46 N 8.5602 -1.5053 0.9826 N.pl3 1 UNL1111111111 -0.4277 47 C 7.4823 -1.9122 0.0610 C.3 1 UNL1111111111 -0.1120 48 C 6.1543 -1.9960 0.8582 C.3 1 UNL1111111111 -0.0832 49 C 9.8722 -1.8541 0.6592 C.ar 1 UNL1111111111 0.2904 50 C 10.1443 -3.1154 0.0835 C.ar 1 UNL1111111111 -0.3702 51 C 11.4703 -3.4950 -0.1167 C.ar 1 UNL1111111111 0.1126 52 N 12.5204 -2.7130 0.2071 N.ar 1 UNL1111111111 -0.4244 53 C 12.2628 -1.5083 0.7498 C.ar 1 UNL1111111111 0.1167 54 C 10.9710 -1.0341 0.9871 C.ar 1 UNL1111111111 -0.3807 55 H 4.8157 -0.7397 -6.4792 H 1 UNL1111111111 0.2450 56 H 3.3352 -0.4470 -7.1124 H 1 UNL1111111111 0.2470 57 H 2.3956 0.0640 -4.9663 H 1 UNL1111111111 0.1405 58 H 3.0501 -1.5983 -4.9237 H 1 UNL1111111111 0.1080 59 H 5.2414 -0.6968 -3.9825 H 1 UNL1111111111 0.1354 60 H 4.5973 0.9435 -4.0611 H 1 UNL1111111111 0.1579 61 H 2.6578 0.2090 -2.5381 H 1 UNL1111111111 0.1498 62 H 3.3848 -1.3853 -2.4022 H 1 UNL1111111111 0.1537 63 H 5.5428 -0.2135 -1.5199 H 1 UNL1111111111 0.1401 64 H 4.6273 1.2974 -1.4852 H 1 UNL1111111111 0.1613 65 H 3.7158 -1.3007 -0.0178 H 1 UNL1111111111 0.1809 66 H 2.8077 1.4076 0.7584 H 1 UNL1111111111 0.3387 67 H 0.1346 1.0795 1.2185 H 1 UNL1111111111 0.1974 68 H 1.3463 2.7505 -0.3297 H 1 UNL1111111111 0.1578 69 H 0.5255 2.0561 -1.7269 H 1 UNL1111111111 0.1615 70 H -1.8318 2.4580 -2.1338 H 1 UNL1111111111 0.1742 71 H -4.2009 5.8991 1.1719 H 1 UNL1111111111 0.3339 72 H 0.0380 3.9188 1.4602 H 1 UNL1111111111 0.1734 73 H -0.7495 -0.4592 -1.1711 H 1 UNL1111111111 0.3320 74 H -4.4794 0.7407 1.0692 H 1 UNL1111111111 0.1773 75 H -5.3396 0.3549 -0.4488 H 1 UNL1111111111 0.1413 76 H -4.1520 -1.6902 1.5751 H 1 UNL1111111111 0.1918 77 H -5.8699 -1.3580 1.3360 H 1 UNL1111111111 0.1486 78 H -5.6845 -2.0987 -1.1042 H 1 UNL1111111111 0.1330 79 H -2.7602 -2.7634 -0.2789 H 1 UNL1111111111 0.1911 80 H -3.5067 -3.2107 -1.8129 H 1 UNL1111111111 0.1563 81 H -4.0038 -0.7639 -2.3243 H 1 UNL1111111111 0.1469 82 H -2.2691 -1.0412 -2.0969 H 1 UNL1111111111 0.1350 83 H -7.3852 -3.4432 0.4841 H 1 UNL1111111111 0.1439 84 H -6.9521 -3.9458 -1.1902 H 1 UNL1111111111 0.1539 85 H -8.7855 -5.6760 -0.9812 H 1 UNL1111111111 0.1502 86 H -9.3094 -7.9999 -0.3035 H 1 UNL1111111111 0.1540 87 H -7.8556 -9.1881 1.3153 H 1 UNL1111111111 0.1503 88 H -5.8515 -8.0677 2.2505 H 1 UNL1111111111 0.1644 89 H -4.4641 -6.0614 2.3337 H 1 UNL1111111111 0.3373 90 H 6.7158 0.7347 2.8101 H 1 UNL1111111111 0.1762 91 H 7.0488 -0.9830 3.2190 H 1 UNL1111111111 0.1599 92 H 8.2522 0.6201 0.8261 H 1 UNL1111111111 0.1426 93 H 9.1018 0.0724 2.3093 H 1 UNL1111111111 0.1570 94 H 7.3860 -1.1924 -0.7829 H 1 UNL1111111111 0.1371 95 H 7.7000 -2.9065 -0.3866 H 1 UNL1111111111 0.1573 96 H 6.2460 -2.7730 1.6585 H 1 UNL1111111111 0.1702 97 H 5.3289 -2.3224 0.1917 H 1 UNL1111111111 0.1503 98 H 9.3463 -3.8009 -0.1741 H 1 UNL1111111111 0.1689 99 H 11.7258 -4.4683 -0.5544 H 1 UNL1111111111 0.1681 100 H 13.1454 -0.9033 0.9949 H 1 UNL1111111111 0.1689 101 H 10.8401 -0.0459 1.4100 H 1 UNL1111111111 0.1708 @BOND 1 1 2 1 2 1 55 1 3 1 56 1 4 2 3 1 5 2 57 1 6 2 58 1 7 3 4 1 8 3 59 1 9 3 60 1 10 4 5 1 11 4 61 1 12 4 62 1 13 5 6 1 14 5 63 1 15 5 64 1 16 6 41 1 17 6 65 1 18 7 6 1 19 7 66 1 20 8 7 am 21 8 9 2 22 10 8 1 23 10 21 1 24 10 67 1 25 11 10 1 26 11 68 1 27 11 69 1 28 12 11 1 29 12 20 ar 30 13 12 ar 31 13 70 1 32 14 13 ar 33 14 16 ar 34 15 14 1 35 16 18 ar 36 17 16 1 37 17 71 1 38 18 20 ar 39 18 19 1 40 20 72 1 41 21 22 am 42 21 73 1 43 22 24 am 44 23 22 2 45 24 25 1 46 24 29 1 47 25 26 1 48 25 74 1 49 25 75 1 50 26 27 1 51 26 76 1 52 26 77 1 53 27 28 1 54 27 30 1 55 27 78 1 56 28 79 1 57 28 80 1 58 29 28 1 59 29 81 1 60 29 82 1 61 30 39 am 62 30 31 1 63 31 32 1 64 31 83 1 65 31 84 1 66 32 33 ar 67 33 34 ar 68 33 85 1 69 34 86 1 70 35 34 ar 71 35 87 1 72 36 35 ar 73 36 88 1 74 37 32 ar 75 37 36 ar 76 38 37 1 77 38 89 1 78 39 38 am 79 40 39 2 80 41 43 am 81 42 41 2 82 43 44 1 83 43 48 1 84 44 45 1 85 44 90 1 86 44 91 1 87 45 46 1 88 45 92 1 89 45 93 1 90 46 49 1 91 47 46 1 92 47 94 1 93 47 95 1 94 48 47 1 95 48 96 1 96 48 97 1 97 49 50 ar 98 49 54 ar 99 50 51 ar 100 50 98 1 101 51 52 ar 102 51 99 1 103 53 52 ar 104 53 100 1 105 54 53 ar 106 54 101 1