@MOLECULE 1,1'-{2,4-hexadiyne-1,6-diylbis[oxy{(2s,3r)-2-[(n-methyl-l-alanyl)amino]-1-oxo-3,1-butanediyl}(2s)-1,2-pyrrolidinediylmethylene]}bis[5-(phenylsulfanyl)-1h-tetrazole] 128 133 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6036 -2.4914 0.5578 C.ar 1 UNL1111111111 -0.1330 2 C 2.8653 -3.4418 1.5413 C.ar 1 UNL1111111111 -0.1637 3 C 3.1721 -4.7549 1.1825 C.ar 1 UNL1111111111 -0.1146 4 C 3.2030 -5.1230 -0.1606 C.ar 1 UNL1111111111 -0.1344 5 C 2.9440 -4.1750 -1.1506 C.ar 1 UNL1111111111 -0.0958 6 C 2.6611 -2.8622 -0.7844 C.ar 1 UNL1111111111 -0.1568 7 S 2.3645 -1.6368 -2.0430 S.3 1 UNL1111111111 0.2118 8 C 4.0158 -1.4560 -2.6031 C.ar 1 UNL1111111111 0.0499 9 N 4.5099 -1.8463 -3.8043 N.ar 1 UNL1111111111 -0.2361 10 N 5.8138 -1.5292 -3.8344 N.ar 1 UNL1111111111 -0.0309 11 N 6.1907 -0.9680 -2.7247 N.ar 1 UNL1111111111 -0.1097 12 N 5.0958 -0.8907 -1.9138 N.ar 1 UNL1111111111 -0.1888 13 C 5.1696 -0.2840 -0.5912 C.3 1 UNL1111111111 -0.0999 14 C 5.4530 1.2408 -0.7081 C.3 1 UNL1111111111 0.0825 15 C 6.9544 1.5733 -0.6174 C.3 1 UNL1111111111 -0.2896 16 C 7.0467 2.8120 0.2851 C.3 1 UNL1111111111 -0.2762 17 C 5.7613 2.8015 1.1379 C.3 1 UNL1111111111 -0.0697 18 N 4.8062 1.9124 0.4462 N.am 1 UNL1111111111 -0.5112 19 C 3.4594 2.2237 0.3080 C.2 1 UNL1111111111 0.5345 20 O 2.8438 1.7828 -0.6412 O.2 1 UNL1111111111 -0.5154 21 C 2.7587 2.9808 1.4492 C.3 1 UNL1111111111 -0.0595 22 N 1.7339 3.8409 0.8661 N.am 1 UNL1111111111 -0.5727 23 C 2.1539 4.8982 0.0833 C.2 1 UNL1111111111 0.5309 24 O 3.3292 5.2157 0.0736 O.2 1 UNL1111111111 -0.5788 25 C 1.0784 5.6501 -0.7175 C.3 1 UNL1111111111 0.0007 26 C 0.6342 4.7402 -1.8697 C.3 1 UNL1111111111 -0.4569 27 N 1.6002 6.9075 -1.2763 N.3 1 UNL1111111111 -0.4996 28 C 1.8370 7.9282 -0.2329 C.3 1 UNL1111111111 -0.2779 29 C 2.1201 1.9713 2.4504 C.3 1 UNL1111111111 0.1361 30 C 1.9488 2.6234 3.8221 C.3 1 UNL1111111111 -0.4749 31 O 0.7934 1.6635 2.0712 O.3 1 UNL1111111111 -0.4054 32 C 0.6580 0.6062 1.1134 C.3 1 UNL1111111111 -0.0042 33 C -0.4355 0.9807 0.2663 C.1 1 UNL1111111111 -0.0635 34 C -1.3685 1.3220 -0.4335 C.1 1 UNL1111111111 -0.0354 35 C -2.4506 1.6898 -1.1606 C.1 1 UNL1111111111 -0.0777 36 C -3.4541 2.0311 -1.7546 C.1 1 UNL1111111111 -0.0375 37 C -4.6531 2.4346 -2.4324 C.3 1 UNL1111111111 0.0118 38 O -5.5303 1.3321 -2.5947 O.3 1 UNL1111111111 -0.4312 39 C -6.5570 1.0685 -1.6780 C.3 1 UNL1111111111 0.1598 40 C -7.3763 2.2810 -1.2715 C.3 1 UNL1111111111 -0.4881 41 C -6.1133 0.1750 -0.4833 C.3 1 UNL1111111111 -0.0498 42 N -6.0846 0.8150 0.8375 N.am 1 UNL1111111111 -0.5808 43 C -5.2757 1.9116 1.1288 C.2 1 UNL1111111111 0.5465 44 O -4.8562 2.6678 0.2825 O.2 1 UNL1111111111 -0.5417 45 C -5.0029 2.1738 2.6280 C.3 1 UNL1111111111 -0.0053 46 C -5.9124 3.3305 3.0555 C.3 1 UNL1111111111 -0.4510 47 N -3.5969 2.5539 2.8380 N.3 1 UNL1111111111 -0.5129 48 C -2.6871 1.3944 2.7282 C.3 1 UNL1111111111 -0.2931 49 C -4.7912 -0.6089 -0.6282 C.2 1 UNL1111111111 0.5666 50 O -4.0443 -0.6749 0.3370 O.2 1 UNL1111111111 -0.5728 51 N -4.5488 -1.4306 -1.6969 N.am 1 UNL1111111111 -0.5072 52 C -5.1522 -1.3837 -3.0326 C.3 1 UNL1111111111 -0.0514 53 C -4.5697 -2.5869 -3.8022 C.3 1 UNL1111111111 -0.2741 54 C -3.8783 -3.4667 -2.7502 C.3 1 UNL1111111111 -0.3036 55 C -3.5926 -2.5428 -1.5490 C.3 1 UNL1111111111 0.0862 56 C -2.1177 -2.0430 -1.5263 C.3 1 UNL1111111111 -0.1158 57 N -1.2587 -3.1288 -1.0686 N.ar 1 UNL1111111111 -0.1718 58 N -0.7641 -4.0537 -1.9483 N.ar 1 UNL1111111111 -0.0990 59 N -0.2374 -5.0160 -1.2581 N.ar 1 UNL1111111111 -0.0209 60 N -0.3855 -4.8064 0.0611 N.ar 1 UNL1111111111 -0.2899 61 C -1.0292 -3.6193 0.2210 C.ar 1 UNL1111111111 0.0423 62 S -1.5182 -2.8168 1.6899 S.3 1 UNL1111111111 0.2233 63 C -0.3834 -3.3121 2.9600 C.ar 1 UNL1111111111 -0.1192 64 C -0.1923 -2.3708 3.9766 C.ar 1 UNL1111111111 -0.1266 65 C 0.6004 -2.6982 5.0720 C.ar 1 UNL1111111111 -0.1598 66 C 1.2190 -3.9457 5.1472 C.ar 1 UNL1111111111 -0.1419 67 C 1.0389 -4.8712 4.1233 C.ar 1 UNL1111111111 -0.1472 68 C 0.2291 -4.5588 3.0299 C.ar 1 UNL1111111111 -0.1217 69 H 2.3511 -1.4743 0.8569 H 1 UNL1111111111 0.1542 70 H 2.8199 -3.1640 2.5930 H 1 UNL1111111111 0.1528 71 H 3.3814 -5.4940 1.9540 H 1 UNL1111111111 0.1479 72 H 3.4171 -6.1538 -0.4413 H 1 UNL1111111111 0.1622 73 H 2.9590 -4.4817 -2.2012 H 1 UNL1111111111 0.1775 74 H 4.2052 -0.4516 -0.0520 H 1 UNL1111111111 0.1826 75 H 5.9619 -0.7930 0.0060 H 1 UNL1111111111 0.1679 76 H 5.0186 1.6271 -1.6707 H 1 UNL1111111111 0.1715 77 H 7.5360 0.7335 -0.1990 H 1 UNL1111111111 0.1527 78 H 7.3806 1.7564 -1.6194 H 1 UNL1111111111 0.1630 79 H 7.9503 2.7946 0.9123 H 1 UNL1111111111 0.1421 80 H 7.1035 3.7354 -0.3199 H 1 UNL1111111111 0.1531 81 H 5.9512 2.3920 2.1520 H 1 UNL1111111111 0.1355 82 H 5.3548 3.8312 1.2485 H 1 UNL1111111111 0.1508 83 H 3.4981 3.6269 1.9966 H 1 UNL1111111111 0.1736 84 H 0.8056 3.4354 0.7960 H 1 UNL1111111111 0.3394 85 H 0.2050 5.8876 -0.0549 H 1 UNL1111111111 0.1615 86 H 0.0321 3.8949 -1.5157 H 1 UNL1111111111 0.1593 87 H 0.0267 5.3060 -2.5910 H 1 UNL1111111111 0.1732 88 H 1.4875 4.3251 -2.4225 H 1 UNL1111111111 0.1640 89 H 2.4609 6.7321 -1.8016 H 1 UNL1111111111 0.2691 90 H 2.2725 8.8224 -0.7076 H 1 UNL1111111111 0.1432 91 H 0.8742 8.2272 0.2122 H 1 UNL1111111111 0.1413 92 H 2.5168 7.6006 0.5703 H 1 UNL1111111111 0.1345 93 H 2.7360 1.0477 2.5125 H 1 UNL1111111111 0.1308 94 H 1.2197 2.0647 4.4274 H 1 UNL1111111111 0.1674 95 H 2.8913 2.6612 4.3744 H 1 UNL1111111111 0.1470 96 H 1.5598 3.6475 3.7372 H 1 UNL1111111111 0.1685 97 H 1.5887 0.4467 0.5229 H 1 UNL1111111111 0.1753 98 H 0.4387 -0.3077 1.7107 H 1 UNL1111111111 0.1477 99 H -5.1482 3.2872 -1.9142 H 1 UNL1111111111 0.1688 100 H -4.4658 2.7212 -3.4954 H 1 UNL1111111111 0.1558 101 H -7.1885 0.4146 -2.3496 H 1 UNL1111111111 0.1326 102 H -6.7769 3.0357 -0.7402 H 1 UNL1111111111 0.1843 103 H -7.8105 2.7721 -2.1505 H 1 UNL1111111111 0.1539 104 H -8.1934 2.0035 -0.5950 H 1 UNL1111111111 0.1601 105 H -6.9175 -0.6247 -0.4073 H 1 UNL1111111111 0.1590 106 H -6.2170 0.1409 1.5925 H 1 UNL1111111111 0.3060 107 H -5.2216 1.2673 3.2469 H 1 UNL1111111111 0.1508 108 H -5.7118 4.2368 2.4689 H 1 UNL1111111111 0.1619 109 H -6.9702 3.0773 2.9382 H 1 UNL1111111111 0.1456 110 H -5.7356 3.5854 4.1095 H 1 UNL1111111111 0.1665 111 H -3.3245 3.2883 2.1802 H 1 UNL1111111111 0.2712 112 H -1.6432 1.7512 2.7931 H 1 UNL1111111111 0.1588 113 H -2.8607 0.7099 3.5721 H 1 UNL1111111111 0.1410 114 H -2.7938 0.8227 1.7868 H 1 UNL1111111111 0.1586 115 H -6.2565 -1.4491 -2.9558 H 1 UNL1111111111 0.1241 116 H -4.8998 -0.4265 -3.5439 H 1 UNL1111111111 0.1671 117 H -5.3537 -3.1397 -4.3428 H 1 UNL1111111111 0.1439 118 H -3.8458 -2.2482 -4.5650 H 1 UNL1111111111 0.1522 119 H -4.5292 -4.3046 -2.4454 H 1 UNL1111111111 0.1493 120 H -2.9589 -3.9311 -3.1506 H 1 UNL1111111111 0.1743 121 H -3.8101 -3.0635 -0.5779 H 1 UNL1111111111 0.1566 122 H -1.7920 -1.7047 -2.5391 H 1 UNL1111111111 0.1901 123 H -2.0146 -1.1581 -0.8431 H 1 UNL1111111111 0.2078 124 H -0.6617 -1.3855 3.9348 H 1 UNL1111111111 0.1672 125 H 0.7315 -1.9803 5.8796 H 1 UNL1111111111 0.1476 126 H 1.8364 -4.1979 6.0067 H 1 UNL1111111111 0.1478 127 H 1.5193 -5.8481 4.1772 H 1 UNL1111111111 0.1568 128 H 0.1037 -5.3095 2.2406 H 1 UNL1111111111 0.1941 @BOND 1 1 2 ar 2 1 6 ar 3 1 69 1 4 2 3 ar 5 2 70 1 6 3 4 ar 7 3 71 1 8 4 5 ar 9 4 72 1 10 5 6 ar 11 5 73 1 12 6 7 1 13 7 8 1 14 8 9 ar 15 8 12 ar 16 9 10 ar 17 10 11 ar 18 11 12 ar 19 12 13 1 20 13 14 1 21 13 74 1 22 13 75 1 23 14 15 1 24 14 18 1 25 14 76 1 26 15 16 1 27 15 77 1 28 15 78 1 29 16 17 1 30 16 79 1 31 16 80 1 32 17 18 1 33 17 81 1 34 17 82 1 35 18 19 am 36 19 20 2 37 19 21 1 38 21 22 1 39 21 29 1 40 21 83 1 41 22 23 am 42 22 84 1 43 23 24 2 44 23 25 1 45 25 26 1 46 25 27 1 47 25 85 1 48 26 86 1 49 26 87 1 50 26 88 1 51 27 28 1 52 27 89 1 53 28 90 1 54 28 91 1 55 28 92 1 56 29 30 1 57 29 31 1 58 29 93 1 59 30 94 1 60 30 95 1 61 30 96 1 62 31 32 1 63 32 33 1 64 32 97 1 65 32 98 1 66 33 34 3 67 34 35 1 68 35 36 3 69 36 37 1 70 37 38 1 71 37 99 1 72 37 100 1 73 38 39 1 74 39 40 1 75 39 41 1 76 39 101 1 77 40 102 1 78 40 103 1 79 40 104 1 80 41 42 1 81 41 49 1 82 41 105 1 83 42 43 am 84 42 106 1 85 43 44 2 86 43 45 1 87 45 46 1 88 45 47 1 89 45 107 1 90 46 108 1 91 46 109 1 92 46 110 1 93 47 48 1 94 47 111 1 95 48 112 1 96 48 113 1 97 48 114 1 98 49 50 2 99 49 51 am 100 51 52 1 101 51 55 1 102 52 53 1 103 52 115 1 104 52 116 1 105 53 54 1 106 53 117 1 107 53 118 1 108 54 55 1 109 54 119 1 110 54 120 1 111 55 56 1 112 55 121 1 113 56 57 1 114 56 122 1 115 56 123 1 116 57 58 ar 117 57 61 ar 118 58 59 ar 119 59 60 ar 120 60 61 ar 121 61 62 1 122 62 63 1 123 63 64 ar 124 63 68 ar 125 64 65 ar 126 64 124 1 127 65 66 ar 128 65 125 1 129 66 67 ar 130 66 126 1 131 67 68 ar 132 67 127 1 133 68 128 1