@MOLECULE ethyl (5s,8s,11r)-8-benzyl-5-{3-[(2-methyl-2-propanyl)oxy]-3-oxopropyl}-3,6,9-trioxo-11-{[(3s)-2-oxo-3-pyrrolidinyl]methyl}-1-phenyl-2-oxa-4,7,10-triazatetradecan-14-oate (non-preferred name) 100 102 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.4811 -2.5135 1.0841 O.2 1 UNL111111111 -0.5383 2 C 7.0720 -2.1513 0.0090 C.2 1 UNL111111111 0.6125 3 O 7.4178 -2.7743 -1.1440 O.3 1 UNL111111111 -0.4370 4 C 8.2834 -3.9117 -1.0337 C.3 1 UNL111111111 0.0082 5 C 8.4337 -4.3920 -2.4688 C.3 1 UNL111111111 -0.4616 6 C 6.1466 -1.0213 -0.3032 C.3 1 UNL111111111 -0.3588 7 C 5.6678 -0.3462 0.9811 C.3 1 UNL111111111 -0.2844 8 C 4.5013 0.6225 0.6773 C.3 1 UNL111111111 0.0982 9 C 4.5212 1.8393 1.6317 C.3 1 UNL111111111 -0.3175 10 C 5.6578 2.8047 1.2920 C.3 1 UNL111111111 -0.1797 11 C 5.7718 3.9534 2.3191 C.3 1 UNL111111111 -0.2995 12 C 5.2779 5.2321 1.5929 C.3 1 UNL111111111 -0.0632 13 N 5.1681 4.8496 0.1795 N.am 1 UNL111111111 -0.6100 14 C 5.3867 3.5049 -0.0401 C.2 1 UNL111111111 0.5784 15 O 5.3676 3.0064 -1.1408 O.2 1 UNL111111111 -0.5221 16 N 3.2206 -0.0851 0.8558 N.am 1 UNL111111111 -0.6089 17 C 2.6699 -0.8155 -0.1679 C.2 1 UNL111111111 0.5621 18 O 3.1833 -0.9226 -1.2605 O.2 1 UNL111111111 -0.5303 19 C 1.3490 -1.5345 0.1883 C.3 1 UNL111111111 0.0074 20 C 1.3887 -2.9593 -0.3958 C.3 1 UNL111111111 -0.3183 21 C 0.0680 -3.6360 -0.1974 C.ar 1 UNL111111111 0.0105 22 C -0.7490 -3.9126 -1.2949 C.ar 1 UNL111111111 -0.1706 23 C -1.9844 -4.5288 -1.1064 C.ar 1 UNL111111111 -0.1306 24 C -2.4096 -4.8658 0.1771 C.ar 1 UNL111111111 -0.1693 25 C -1.5988 -4.5803 1.2747 C.ar 1 UNL111111111 -0.1316 26 C -0.3602 -3.9721 1.0893 C.ar 1 UNL111111111 -0.1744 27 N 0.2648 -0.7529 -0.4032 N.am 1 UNL111111111 -0.5762 28 C -0.5605 -0.0135 0.4096 C.2 1 UNL111111111 0.5375 29 O -0.3297 0.1341 1.5921 O.2 1 UNL111111111 -0.5385 30 C -1.7958 0.5987 -0.2814 C.3 1 UNL111111111 0.0263 31 C -1.8801 2.0905 0.0749 C.3 1 UNL111111111 -0.2668 32 C -3.0141 2.7493 -0.7071 C.3 1 UNL111111111 -0.3462 33 C -3.0826 4.2185 -0.4005 C.2 1 UNL111111111 0.6323 34 O -4.1648 4.7293 -1.0221 O.3 1 UNL111111111 -0.4873 35 C -4.4890 6.1321 -0.9388 C.3 1 UNL111111111 0.3730 36 C -3.3517 6.9502 -1.5410 C.3 1 UNL111111111 -0.5110 37 C -5.7549 6.1987 -1.8013 C.3 1 UNL111111111 -0.4831 38 C -4.7727 6.4984 0.5138 C.3 1 UNL111111111 -0.5105 39 O -2.3180 4.8583 0.2744 O.2 1 UNL111111111 -0.5300 40 N -2.9640 -0.1213 0.2238 N.am 1 UNL111111111 -0.5866 41 C -3.5333 -1.0952 -0.5672 C.2 1 UNL111111111 0.7186 42 O -3.2383 -1.3399 -1.7171 O.2 1 UNL111111111 -0.5634 43 O -4.5292 -1.7084 0.1351 O.3 1 UNL111111111 -0.4170 44 C -5.2481 -2.7150 -0.5962 C.3 1 UNL111111111 -0.0201 45 C -6.5403 -2.8768 0.1417 C.ar 1 UNL111111111 -0.0266 46 C -7.1313 -1.7814 0.7721 C.ar 1 UNL111111111 -0.1361 47 C -8.3369 -1.9405 1.4523 C.ar 1 UNL111111111 -0.1453 48 C -8.9557 -3.1886 1.4949 C.ar 1 UNL111111111 -0.1529 49 C -8.3662 -4.2802 0.8584 C.ar 1 UNL111111111 -0.1429 50 C -7.1562 -4.1286 0.1851 C.ar 1 UNL111111111 -0.1641 51 H 6.6400 -0.2910 -0.9825 H 1 UNL111111111 0.1886 52 H 5.2815 -1.3981 -0.9064 H 1 UNL111111111 0.2165 53 H 9.2364 -3.5841 -0.5840 H 1 UNL111111111 0.1304 54 H 7.8050 -4.6574 -0.3754 H 1 UNL111111111 0.1311 55 H 7.4649 -4.6890 -2.8921 H 1 UNL111111111 0.1603 56 H 8.8304 -3.5958 -3.1137 H 1 UNL111111111 0.1612 57 H 9.1117 -5.2494 -2.5315 H 1 UNL111111111 0.1507 58 H 5.3555 -1.1087 1.7241 H 1 UNL111111111 0.1649 59 H 6.5105 0.1848 1.4620 H 1 UNL111111111 0.1487 60 H 4.5670 0.9800 -0.3936 H 1 UNL111111111 0.1945 61 H 3.5490 2.3725 1.5769 H 1 UNL111111111 0.1603 62 H 4.6210 1.4968 2.6800 H 1 UNL111111111 0.1514 63 H 2.7195 0.0495 1.7205 H 1 UNL111111111 0.3179 64 H 6.6233 2.2512 1.2146 H 1 UNL111111111 0.1728 65 H 5.1834 3.7591 3.2288 H 1 UNL111111111 0.1528 66 H 6.8165 4.0739 2.6524 H 1 UNL111111111 0.1496 67 H 4.2908 5.5642 1.9798 H 1 UNL111111111 0.1391 68 H 5.9891 6.0738 1.7178 H 1 UNL111111111 0.1350 69 H 4.9813 5.5214 -0.5341 H 1 UNL111111111 0.3251 70 H 1.2079 -1.5925 1.3042 H 1 UNL111111111 0.1768 71 H 1.6770 -2.9222 -1.4707 H 1 UNL111111111 0.1819 72 H 2.2036 -3.5394 0.0875 H 1 UNL111111111 0.1715 73 H 0.0349 -0.9532 -1.3679 H 1 UNL111111111 0.3302 74 H -0.4280 -3.6466 -2.3003 H 1 UNL111111111 0.1551 75 H 0.2707 -3.7567 1.9490 H 1 UNL111111111 0.1535 76 H -2.6173 -4.7411 -1.9665 H 1 UNL111111111 0.1504 77 H -3.3693 -5.3548 0.3264 H 1 UNL111111111 0.1486 78 H -1.9348 -4.8334 2.2786 H 1 UNL111111111 0.1505 79 H -1.7374 0.4791 -1.4012 H 1 UNL111111111 0.1833 80 H -2.0189 2.2292 1.1686 H 1 UNL111111111 0.1757 81 H -0.9117 2.5896 -0.1446 H 1 UNL111111111 0.1744 82 H -3.1724 -0.0530 1.2119 H 1 UNL111111111 0.3384 83 H -2.8856 2.6075 -1.8029 H 1 UNL111111111 0.1817 84 H -3.9906 2.2680 -0.4719 H 1 UNL111111111 0.1889 85 H -3.0827 6.5862 -2.5391 H 1 UNL111111111 0.1586 86 H -3.6245 8.0066 -1.6297 H 1 UNL111111111 0.1561 87 H -2.4451 6.8959 -0.9201 H 1 UNL111111111 0.1782 88 H -6.5507 5.5681 -1.3868 H 1 UNL111111111 0.1596 89 H -6.1311 7.2237 -1.8678 H 1 UNL111111111 0.1548 90 H -5.5589 5.8392 -2.8190 H 1 UNL111111111 0.1609 91 H -3.8582 6.4552 1.1240 H 1 UNL111111111 0.1782 92 H -5.1761 7.5125 0.5980 H 1 UNL111111111 0.1559 93 H -5.4952 5.8088 0.9653 H 1 UNL111111111 0.1580 94 H -5.4062 -2.3905 -1.6455 H 1 UNL111111111 0.1608 95 H -4.6158 -3.6241 -0.5885 H 1 UNL111111111 0.1491 96 H -6.6479 -0.8051 0.7374 H 1 UNL111111111 0.1640 97 H -6.6968 -4.9855 -0.3028 H 1 UNL111111111 0.1524 98 H -8.7952 -1.0883 1.9503 H 1 UNL111111111 0.1498 99 H -9.8977 -3.3114 2.0250 H 1 UNL111111111 0.1492 100 H -8.8511 -5.2537 0.8911 H 1 UNL111111111 0.1483 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 1 5 4 5 1 6 4 53 1 7 4 54 1 8 5 55 1 9 5 56 1 10 5 57 1 11 6 7 1 12 6 51 1 13 6 52 1 14 7 8 1 15 7 58 1 16 7 59 1 17 8 9 1 18 8 16 1 19 8 60 1 20 9 10 1 21 9 61 1 22 9 62 1 23 10 11 1 24 10 14 1 25 10 64 1 26 11 12 1 27 11 65 1 28 11 66 1 29 12 13 1 30 12 67 1 31 12 68 1 32 13 14 am 33 13 69 1 34 14 15 2 35 16 17 am 36 16 63 1 37 17 18 2 38 17 19 1 39 19 20 1 40 19 27 1 41 19 70 1 42 20 21 1 43 20 71 1 44 20 72 1 45 21 22 ar 46 21 26 ar 47 22 23 ar 48 22 74 1 49 23 24 ar 50 23 76 1 51 24 25 ar 52 24 77 1 53 25 26 ar 54 25 78 1 55 26 75 1 56 27 28 am 57 27 73 1 58 28 29 2 59 28 30 1 60 30 31 1 61 30 40 1 62 30 79 1 63 31 32 1 64 31 80 1 65 31 81 1 66 32 33 1 67 32 83 1 68 32 84 1 69 33 34 1 70 33 39 2 71 34 35 1 72 35 36 1 73 35 37 1 74 35 38 1 75 36 85 1 76 36 86 1 77 36 87 1 78 37 88 1 79 37 89 1 80 37 90 1 81 38 91 1 82 38 92 1 83 38 93 1 84 40 41 am 85 40 82 1 86 41 42 2 87 41 43 1 88 43 44 1 89 44 45 1 90 44 94 1 91 44 95 1 92 45 46 ar 93 45 50 ar 94 46 47 ar 95 46 96 1 96 47 48 ar 97 47 98 1 98 48 49 ar 99 48 99 1 100 49 50 ar 101 49 100 1 102 50 97 1