@MOLECULE (3s)-tetrahydro-3-furanyl [(2s,3s)-4-{(2s)-2-benzyl-3-oxo-4-[(4r)-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinyl]-2,3-dihydro-1h-pyrrol-2-yl}-3-hydroxy-1-phenyl-2-butanyl]carbamate 81 86 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.1122 1.2228 -0.1082 O.3 1 UNL1111111111 -0.4640 2 C 3.9028 0.7366 -0.5038 C.2 1 UNL1111111111 0.7187 3 O 3.4796 0.7603 -1.6356 O.2 1 UNL1111111111 -0.5339 4 N 3.2262 0.2744 0.6193 N.am 1 UNL1111111111 -0.5924 5 C 2.1258 -0.6812 0.3935 C.3 1 UNL1111111111 0.0366 6 C 0.8296 -0.1001 1.0284 C.3 1 UNL1111111111 0.1398 7 O 1.0934 0.3937 2.3256 O.3 1 UNL1111111111 -0.5792 8 C 0.2350 1.0133 0.1603 C.3 1 UNL1111111111 -0.3662 9 C -1.2331 1.3002 0.5003 C.3 1 UNL1111111111 0.0963 10 C -1.7041 2.5826 -0.2067 C.3 1 UNL1111111111 -0.2907 11 C -3.1985 2.7062 -0.2302 C.ar 1 UNL1111111111 -0.0023 12 C -3.8744 3.2767 0.8492 C.ar 1 UNL1111111111 -0.1601 13 C -5.2613 3.4007 0.8154 C.ar 1 UNL1111111111 -0.1553 14 C -5.9751 2.9593 -0.2969 C.ar 1 UNL1111111111 -0.1589 15 C -5.3014 2.3805 -1.3714 C.ar 1 UNL1111111111 -0.1351 16 C -3.9159 2.2509 -1.3384 C.ar 1 UNL1111111111 -0.1571 17 C -2.1302 0.0866 0.0778 C.2 1 UNL1111111111 0.4576 18 O -2.2293 -0.2895 -1.0542 O.2 1 UNL1111111111 -0.4171 19 N -1.4733 1.4036 1.9692 N.pl3 1 UNL1111111111 -0.4954 20 C -2.2923 0.3415 2.3606 C.2 1 UNL1111111111 0.1342 21 C -2.7393 -0.4141 1.3141 C.2 1 UNL1111111111 -0.3399 22 C 2.4541 -2.0495 1.0337 C.3 1 UNL1111111111 -0.3357 23 C 3.8247 -2.4940 0.6252 C.ar 1 UNL1111111111 0.0037 24 C 4.8628 -2.5106 1.5582 C.ar 1 UNL1111111111 -0.1884 25 C 6.1530 -2.8539 1.1591 C.ar 1 UNL1111111111 -0.1321 26 C 6.4090 -3.1847 -0.1699 C.ar 1 UNL1111111111 -0.1589 27 C 5.3691 -3.1853 -1.0984 C.ar 1 UNL1111111111 -0.1313 28 C 4.0783 -2.8451 -0.7030 C.ar 1 UNL1111111111 -0.1692 29 C 5.9608 1.7734 -1.1243 C.3 1 UNL1111111111 0.1235 30 C 7.3052 1.0392 -0.9767 C.3 1 UNL1111111111 -0.0794 31 O 8.2997 2.0149 -0.6997 O.3 1 UNL1111111111 -0.3903 32 C 7.6819 3.1925 -0.1884 C.3 1 UNL1111111111 -0.0310 33 C 6.2457 3.2285 -0.7238 C.3 1 UNL1111111111 -0.3455 34 C -3.0386 -2.8851 1.0052 C.3 1 UNL1111111111 -0.0559 35 C -3.7056 -1.5318 1.3793 C.3 1 UNL1111111111 -0.1004 36 C -4.8805 -1.2503 0.4814 C.ar 1 UNL1111111111 0.0407 37 C -4.8911 -1.7313 -0.8296 C.ar 1 UNL1111111111 -0.1340 38 C -3.7537 -2.5245 -1.3550 C.2 1 UNL1111111111 0.6170 39 N -2.8842 -3.0826 -0.4339 N.am 1 UNL1111111111 -0.6025 40 C -5.9557 -0.4940 0.9472 C.ar 1 UNL1111111111 -0.1915 41 C -7.0305 -0.2233 0.1029 C.ar 1 UNL1111111111 -0.1070 42 C -7.0343 -0.6968 -1.2086 C.ar 1 UNL1111111111 -0.1845 43 C -5.9602 -1.4487 -1.6785 C.ar 1 UNL1111111111 -0.0759 44 O -3.5743 -2.7495 -2.5374 O.2 1 UNL1111111111 -0.5379 45 H 3.7672 0.1345 1.4699 H 1 UNL1111111111 0.3181 46 H 1.9619 -0.8189 -0.7133 H 1 UNL1111111111 0.1827 47 H 0.0930 -0.9149 1.2242 H 1 UNL1111111111 0.1538 48 H 1.8125 1.0602 2.3000 H 1 UNL1111111111 0.3314 49 H 0.8465 1.9321 0.2598 H 1 UNL1111111111 0.1677 50 H 0.3021 0.7415 -0.9190 H 1 UNL1111111111 0.1931 51 H -1.2539 3.4661 0.2922 H 1 UNL1111111111 0.1588 52 H -1.3066 2.5886 -1.2464 H 1 UNL1111111111 0.1698 53 H -3.3165 3.6130 1.7206 H 1 UNL1111111111 0.1535 54 H -5.7864 3.8422 1.6584 H 1 UNL1111111111 0.1433 55 H -7.0565 3.0618 -0.3254 H 1 UNL1111111111 0.1438 56 H -5.8585 2.0178 -2.2334 H 1 UNL1111111111 0.1536 57 H -3.3943 1.7722 -2.1691 H 1 UNL1111111111 0.1707 58 H -0.6583 1.6178 2.5315 H 1 UNL1111111111 0.3173 59 H -2.5326 0.2299 3.4121 H 1 UNL1111111111 0.1606 60 H 2.3601 -1.9821 2.1380 H 1 UNL1111111111 0.1666 61 H 1.6947 -2.7981 0.7257 H 1 UNL1111111111 0.1684 62 H 4.6698 -2.2566 2.5978 H 1 UNL1111111111 0.1498 63 H 6.9621 -2.8605 1.8876 H 1 UNL1111111111 0.1520 64 H 7.4185 -3.4448 -0.4820 H 1 UNL1111111111 0.1540 65 H 5.5663 -3.4496 -2.1365 H 1 UNL1111111111 0.1535 66 H 3.2704 -2.8417 -1.4333 H 1 UNL1111111111 0.1604 67 H 5.4954 1.6688 -2.1244 H 1 UNL1111111111 0.1605 68 H 7.2920 0.3144 -0.1430 H 1 UNL1111111111 0.1469 69 H 7.6461 0.5463 -1.9005 H 1 UNL1111111111 0.1465 70 H 8.3191 4.0127 -0.5533 H 1 UNL1111111111 0.1353 71 H 7.7232 3.1411 0.9120 H 1 UNL1111111111 0.1250 72 H 6.1444 3.9058 -1.5875 H 1 UNL1111111111 0.1560 73 H 5.5267 3.5802 0.0363 H 1 UNL1111111111 0.1665 74 H -2.0444 -2.9536 1.4991 H 1 UNL1111111111 0.1374 75 H -3.6689 -3.7145 1.4092 H 1 UNL1111111111 0.1348 76 H -4.0752 -1.6382 2.4368 H 1 UNL1111111111 0.1521 77 H -2.0488 -3.5378 -0.7640 H 1 UNL1111111111 0.3186 78 H -5.9494 -0.1026 1.9611 H 1 UNL1111111111 0.1524 79 H -7.8679 0.3677 0.4695 H 1 UNL1111111111 0.1458 80 H -7.8724 -0.4767 -1.8655 H 1 UNL1111111111 0.1539 81 H -5.9382 -1.8160 -2.7084 H 1 UNL1111111111 0.1764 @BOND 1 1 2 1 2 1 29 1 3 2 3 2 4 2 4 am 5 4 5 1 6 4 45 1 7 5 6 1 8 5 22 1 9 5 46 1 10 6 7 1 11 6 8 1 12 6 47 1 13 7 48 1 14 8 9 1 15 8 49 1 16 8 50 1 17 9 10 1 18 9 17 1 19 9 19 1 20 10 11 1 21 10 51 1 22 10 52 1 23 11 12 ar 24 11 16 ar 25 12 13 ar 26 12 53 1 27 13 14 ar 28 13 54 1 29 14 15 ar 30 14 55 1 31 15 16 ar 32 15 56 1 33 16 57 1 34 17 18 2 35 17 21 1 36 19 20 1 37 19 58 1 38 20 21 2 39 20 59 1 40 21 35 1 41 22 23 1 42 22 60 1 43 22 61 1 44 23 24 ar 45 23 28 ar 46 24 25 ar 47 24 62 1 48 25 26 ar 49 25 63 1 50 26 27 ar 51 26 64 1 52 27 28 ar 53 27 65 1 54 28 66 1 55 29 30 1 56 29 33 1 57 29 67 1 58 30 31 1 59 30 68 1 60 30 69 1 61 31 32 1 62 32 33 1 63 32 70 1 64 32 71 1 65 33 72 1 66 33 73 1 67 34 35 1 68 34 39 1 69 34 74 1 70 34 75 1 71 35 36 1 72 35 76 1 73 36 37 ar 74 36 40 ar 75 37 38 1 76 37 43 ar 77 38 39 am 78 38 44 2 79 39 77 1 80 40 41 ar 81 40 78 1 82 41 42 ar 83 41 79 1 84 42 43 ar 85 42 80 1 86 43 81 1