@MOLECULE (2s)-2-({[(2s,3as,7as)-1-({2-[(2s)-2-amino-3-hydroxypropanoyl]-1,2,3,4-tetrahydro-3-isoquinolinyl}carbonyl)octahydro-1h-indol-2-yl]carbonyl}amino)-5-[(diaminomethylene)amino]pentanoic acid (non-preferred name) 41 41 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.8181 -0.8111 -2.8586 O.2 1 UNL1 -0.3081 2 O 0.3857 1.4892 -1.0179 O.2 1 UNL1 -0.4072 3 O 1.6031 -0.3639 1.9080 O.2 1 UNL1 -0.2740 4 O -0.6236 1.8937 3.1185 O.2 1 UNL1 -0.3216 5 O -0.8910 -0.4127 2.8562 O.2 1 UNL1 -0.3432 6 O 0.3049 -3.6986 3.2345 O.2 2 UNL2 -0.4115 7 N 1.3452 -1.2849 -1.1983 N.ar 1 UNL1 -0.3694 8 N 3.0501 0.6423 0.4204 N.am 1 UNL1 -0.3409 9 N -1.5651 0.7961 -0.0778 N.am 1 UNL1 -0.2988 10 N 4.1614 -2.5488 1.2341 N.1 1 UNL1 -0.0929 11 N -7.7801 0.9399 -0.9893 N.1 1 UNL1 -0.1943 12 N -11.2447 0.1708 -0.4960 N.1 3 UNL3 -0.0702 13 N -10.3728 2.3149 0.3823 N.pl3 3 UNL3 -0.0703 14 C -0.0141 -3.1712 -0.7600 C.ar 1 UNL1 -0.1096 15 C 1.3272 -2.6714 -1.3015 C.ar 1 UNL1 0.1426 16 C -0.6542 -1.9799 -0.4731 C.ar 1 UNL1 0.1371 17 C 0.0711 -0.8444 -0.7334 C.ar 1 UNL1 -0.1086 18 C -0.1461 -4.5353 -0.7325 C.ar 1 UNL1 0.0451 19 C 2.2144 -3.6419 -1.6841 C.ar 1 UNL1 -0.0653 20 C 0.7861 -5.3703 -1.1328 C.ar 1 UNL1 -0.0214 21 C 1.9541 -4.9268 -1.6077 C.ar 1 UNL1 0.0633 22 C 2.3859 -0.4816 -1.7929 C.2 1 UNL1 0.5869 23 C -0.3078 0.5638 -0.6801 C.2 1 UNL1 0.5996 24 C 2.8916 0.6499 -0.9991 C.2 1 UNL1 -0.0824 25 C 3.3209 1.7710 -1.5907 C.2 1 UNL1 0.1032 26 C 3.5976 1.6496 1.1143 C.2 1 UNL1 0.1250 27 C 3.9111 2.9052 -1.0559 C.3 1 UNL1 -0.0219 28 C -2.7300 0.8569 -0.3740 C.1 1 UNL1 0.1681 29 C 4.0630 2.8105 0.4065 C.2 1 UNL1 -0.1290 30 C 2.5925 -0.4718 1.2523 C.2 1 UNL1 0.6342 31 C -4.0528 0.9161 -0.5326 C.1 1 UNL1 -0.0024 32 C 4.3974 4.0798 -1.5819 C.2 1 UNL1 -0.0034 33 C 3.4701 -1.6254 1.2263 C.1 1 UNL1 -0.0052 34 C 4.6727 3.9258 0.9308 C.2 1 UNL1 0.0464 35 C -0.7480 0.7406 2.9798 C.1 1 UNL1 0.6647 36 C -5.2718 0.9379 -0.6839 C.3 1 UNL1 -0.0140 37 C 4.9707 5.0963 -0.9941 C.2 1 UNL1 0.0412 38 C 5.1206 5.0157 0.3603 C.2 1 UNL1 -0.0002 39 C 0.9446 -3.0516 2.5519 C.2 2 UNL2 0.4110 40 C -6.6271 0.9449 -0.8506 C.1 1 UNL1 0.1571 41 C -10.8029 1.2417 -0.0617 C.1 3 UNL3 0.1405 @BOND 1 1 22 2 2 22 7 am 3 22 24 1 4 19 21 ar 5 19 15 ar 6 21 20 ar 7 25 27 1 8 25 24 2 9 32 27 1 10 32 37 2 11 15 7 ar 12 15 14 ar 13 7 17 ar 14 20 18 ar 15 27 29 1 16 2 23 2 17 24 8 1 18 37 38 1 19 11 40 3 20 40 36 1 21 14 18 ar 22 14 16 ar 23 17 23 1 24 17 16 ar 25 36 31 1 26 23 9 am 27 31 28 3 28 12 41 3 29 28 9 1 30 41 13 1 31 38 34 2 32 29 34 1 33 29 26 2 34 8 26 1 35 8 30 am 36 33 10 3 37 33 30 1 38 30 3 2 39 39 6 2 40 5 35 2 41 35 4 2