@MOLECULE n-acetyl-l-alanyl-l-alanyl-n-{(2s)-2-[(4-methyl-2-oxo-2h-chromen-7-yl)amino]propanoyl}-l-prolinamide 71 73 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.8513 1.1307 -0.2897 O.2 1 UNL1 -0.5547 2 O 0.1841 0.3280 -1.9868 O.2 1 UNL1 -0.3937 3 O 2.1117 2.2038 -1.4934 O.2 1 UNL1 -0.4104 4 O -5.6412 -1.1482 0.7234 O.2 1 UNL1 -0.5401 5 O 5.4114 -1.6554 0.9047 O.2 1 UNL1 -0.3819 6 O -9.2985 -0.1516 -0.3104 O.2 1 UNL1 -0.5363 7 O 5.9134 -3.7540 1.2121 O.2 1 UNL1 -0.4317 8 N -2.0794 -0.9189 -0.7484 N.am 1 UNL1 -0.5015 9 N 0.9540 0.9780 0.0753 N.am 1 UNL1 -0.6701 10 N -5.4592 0.4183 -0.9076 N.am 1 UNL1 -0.5808 11 N 4.0445 2.8810 0.4447 N.pl3 1 UNL1 -0.5088 12 N -8.0658 -0.0406 1.5775 N.am 1 UNL1 -0.5987 13 C -0.8365 -0.6958 -0.0132 C.3 1 UNL1 0.0160 14 C -0.1723 -2.0871 0.0912 C.3 1 UNL1 -0.2779 15 C -0.7177 -2.8593 -1.1213 C.3 1 UNL1 -0.2763 16 C -2.0993 -2.2332 -1.4120 C.3 1 UNL1 -0.0535 17 C -3.0450 0.0535 -0.8210 C.2 1 UNL1 0.5503 18 C 0.1087 0.2436 -0.7962 C.2 1 UNL1 0.5568 19 C -4.3563 -0.2865 -1.5582 C.3 1 UNL1 0.0457 20 C -4.2290 0.1715 -3.0124 C.3 1 UNL1 -0.4628 21 C 1.9039 1.9223 -0.3468 C.2 1 UNL1 0.5386 22 C 2.6685 2.5832 0.8318 C.3 1 UNL1 0.0100 23 C -5.9907 -0.0811 0.2663 C.2 1 UNL1 0.5508 24 C -7.0733 0.8036 0.9166 C.3 1 UNL1 0.0345 25 C 1.9282 3.8751 1.1786 C.3 1 UNL1 -0.4645 26 C 4.9752 1.8610 0.3115 C.ar 1 UNL1 0.3356 27 C -6.3651 1.7119 1.9238 C.3 1 UNL1 -0.4685 28 C 4.7083 0.5318 0.6540 C.ar 1 UNL1 -0.4115 29 C 6.2780 2.2343 -0.1326 C.ar 1 UNL1 -0.3379 30 C 7.0484 -0.0531 0.1425 C.ar 1 UNL1 -0.3094 31 C 5.7504 -0.3980 0.5645 C.ar 1 UNL1 0.3827 32 C 7.2785 1.2935 -0.2080 C.ar 1 UNL1 0.0195 33 C -9.1427 -0.5146 0.8368 C.2 1 UNL1 0.6131 34 C 8.0403 -1.0931 0.0918 C.ar 1 UNL1 0.2364 35 C 7.6984 -2.3593 0.4368 C.ar 1 UNL1 -0.4404 36 C 9.4233 -0.7619 -0.3487 C.3 1 UNL1 -0.4725 37 C -10.1023 -1.4097 1.5688 C.3 1 UNL1 -0.5274 38 C 6.3654 -2.6965 0.8646 C.ar 1 UNL1 0.6155 39 H -1.0854 -0.2611 0.9895 H 1 UNL1 0.1640 40 H -0.4569 -2.5800 1.0380 H 1 UNL1 0.1551 41 H 0.9302 -2.0348 0.0852 H 1 UNL1 0.1644 42 H -0.0457 -2.7384 -1.9913 H 1 UNL1 0.1609 43 H -0.7925 -3.9396 -0.9235 H 1 UNL1 0.1497 44 H -2.9198 -2.8511 -0.9823 H 1 UNL1 0.1443 45 H -2.2755 -2.1181 -2.5015 H 1 UNL1 0.1408 46 H -4.5637 -1.3903 -1.4961 H 1 UNL1 0.1760 47 H 0.8041 0.8702 1.0757 H 1 UNL1 0.3121 48 H -5.1441 -0.0436 -3.5796 H 1 UNL1 0.1686 49 H -3.3958 -0.3318 -3.5209 H 1 UNL1 0.1637 50 H -4.0367 1.2518 -3.0846 H 1 UNL1 0.1684 51 H -5.6221 1.3682 -1.1994 H 1 UNL1 0.3198 52 H 2.6966 1.9083 1.7313 H 1 UNL1 0.1656 53 H -7.6009 1.4184 0.1316 H 1 UNL1 0.1831 54 H 4.1607 3.6976 -0.1463 H 1 UNL1 0.3143 55 H 1.9010 4.5755 0.3359 H 1 UNL1 0.1666 56 H 2.4069 4.3904 2.0247 H 1 UNL1 0.1657 57 H 0.8870 3.6762 1.4685 H 1 UNL1 0.1670 58 H -7.0722 2.3876 2.4205 H 1 UNL1 0.1643 59 H -5.6030 2.3309 1.4299 H 1 UNL1 0.1683 60 H -5.8527 1.1376 2.7053 H 1 UNL1 0.1630 61 H -7.7875 -0.4753 2.4422 H 1 UNL1 0.3166 62 H 3.7288 0.1929 0.9647 H 1 UNL1 0.1872 63 H 6.4728 3.2680 -0.4042 H 1 UNL1 0.1663 64 H 8.2705 1.5916 -0.5472 H 1 UNL1 0.1491 65 H 8.4027 -3.1883 0.4165 H 1 UNL1 0.1941 66 H 9.8845 -0.0065 0.3065 H 1 UNL1 0.1696 67 H 9.4291 -0.3585 -1.3741 H 1 UNL1 0.1721 68 H 10.0930 -1.6338 -0.3489 H 1 UNL1 0.1664 69 H -9.6947 -2.4232 1.6906 H 1 UNL1 0.1789 70 H -11.0394 -1.5017 0.9924 H 1 UNL1 0.1881 71 H -10.3667 -1.0270 2.5621 H 1 UNL1 0.1718 @BOND 1 48 20 1 2 49 20 1 3 50 20 1 4 20 19 1 5 45 16 1 6 42 15 1 7 2 18 2 8 19 46 1 9 19 10 1 10 19 17 1 11 3 21 2 12 16 15 1 13 16 44 1 14 16 8 1 15 67 36 1 16 51 10 1 17 15 43 1 18 15 14 1 19 10 23 am 20 17 8 am 21 17 1 2 22 18 13 1 23 18 9 am 24 8 13 1 25 64 32 1 26 63 29 1 27 68 36 1 28 36 34 1 29 36 66 1 30 21 9 am 31 21 22 1 32 6 33 2 33 32 29 ar 34 32 30 ar 35 54 11 1 36 29 26 ar 37 13 14 1 38 13 39 1 39 9 47 1 40 41 14 1 41 14 40 1 42 34 30 ar 43 34 35 ar 44 53 24 1 45 30 31 ar 46 23 4 2 47 23 24 1 48 26 11 1 49 26 28 ar 50 55 25 1 51 65 35 1 52 35 38 ar 53 11 22 1 54 31 28 ar 55 31 5 ar 56 28 62 1 57 22 25 1 58 22 52 1 59 33 37 1 60 33 12 am 61 38 5 ar 62 38 7 2 63 24 12 1 64 24 27 1 65 70 37 1 66 25 57 1 67 25 56 1 68 59 27 1 69 37 69 1 70 37 71 1 71 12 61 1 72 27 58 1 73 27 60 1