@MOLECULE n-(4-{[(2-amino-4-oxo-1,4-dihydro-6-quinazolinyl)methyl](cyanomethyl)amino}benzoyl)-l-glutamic acid 57 59 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.7471 3.5015 1.8211 O.2 1 UNL1 -0.5202 2 O 3.1976 2.2946 -1.6082 O.3 1 UNL1 -0.5558 3 OXT 5.2237 2.6548 -0.7559 O.2 1 UNL1 -0.5012 4 O 0.8603 -0.9055 -0.7781 O.2 1 UNL1 -0.4983 5 OE1 4.7634 -2.5247 -1.2497 O.3 1 UNL1 -0.5604 6 OE2 5.5542 -2.1715 0.7971 O.2 1 UNL1 -0.5352 7 N -4.0275 1.8835 -0.7856 N.pl3 1 UNL1 -0.4212 8 N 2.0470 1.6224 0.5848 N.am 1 UNL1 -0.5816 9 N -1.5661 -3.9061 0.4316 N.ar 1 UNL1 -0.5309 10 N 0.6274 -2.9732 0.0820 N.ar 1 UNL1 -0.6293 11 N 0.3950 -5.0126 1.1892 N.pl3 1 UNL1 -0.6050 12 N -5.5619 -0.1397 1.6887 N.1 1 UNL1 -0.2437 13 C -4.0278 0.7466 -1.7391 C.3 1 UNL1 -0.0883 14 CA 3.4937 1.6854 0.6842 C.3 1 UNL1 0.0333 15 C -3.3738 -0.5051 -1.2167 C.ar 1 UNL1 -0.1423 16 CB 4.1331 0.3121 0.9594 C.3 1 UNL1 -0.2739 17 C -2.7373 2.1252 -0.2129 C.ar 1 UNL1 0.1890 18 C -1.9865 -0.5925 -1.1532 C.ar 1 UNL1 -0.0187 19 C -1.3737 -1.7105 -0.5879 C.ar 1 UNL1 -0.2731 20 C -0.1509 2.5530 0.6858 C.ar 1 UNL1 -0.1482 21 C -2.1746 -2.7679 -0.1192 C.ar 1 UNL1 0.2557 22 C -5.1676 1.9259 0.1364 C.3 1 UNL1 -0.0867 23 C -4.1610 -1.5734 -0.7668 C.ar 1 UNL1 -0.0435 24 CG 3.7718 -0.7537 -0.0736 C.3 1 UNL1 -0.3620 25 C -2.4129 1.8635 1.1231 C.ar 1 UNL1 -0.2497 26 C -1.7801 2.6777 -1.0815 C.ar 1 UNL1 -0.2103 27 C 1.2744 2.6466 1.1026 C.2 0 ACE0 0.5911 28 C -3.5745 -2.7026 -0.2171 C.ar 1 UNL1 -0.2631 29 C -1.1124 2.0826 1.5722 C.ar 1 UNL1 -0.0625 30 C -0.4860 2.8871 -0.6288 C.ar 1 UNL1 -0.0792 31 C 4.1013 2.2602 -0.5956 C.2 1 UNL1 0.5952 32 C 0.0983 -1.7929 -0.4666 C.ar 1 UNL1 0.6387 33 C -0.1641 -3.9258 0.5290 C.ar 1 UNL1 0.5899 34 CD 4.7833 -1.8460 -0.0698 C.2 1 UNL1 0.6598 35 C -5.3744 0.7681 0.9979 C.1 1 UNL1 0.0684 36 H -3.4947 1.1055 -2.6563 H 1 UNL1 0.1665 37 H -5.0748 0.5522 -2.0624 H 1 UNL1 0.1499 38 HA 3.7756 2.3947 1.5277 H 1 UNL1 0.2031 39 HB1 3.8288 -0.0338 1.9712 H 1 UNL1 0.1717 40 HB2 5.2383 0.4375 1.0187 H 1 UNL1 0.1737 41 H -1.3510 0.2177 -1.5338 H 1 UNL1 0.1872 42 H 1.6491 0.9359 -0.0559 H 1 UNL1 0.3496 43 H -5.0667 2.8547 0.7670 H 1 UNL1 0.1891 44 H -6.0885 2.0943 -0.4904 H 1 UNL1 0.1809 45 H -5.2500 -1.5162 -0.8376 H 1 UNL1 0.1610 46 HG1 3.6438 -0.3314 -1.0953 H 1 UNL1 0.1955 47 HG2 2.7640 -1.2047 0.1445 H 1 UNL1 0.2301 48 H -3.1499 1.4629 1.8145 H 1 UNL1 0.1653 49 H -2.0580 2.9356 -2.1021 H 1 UNL1 0.1696 50 H -4.1950 -3.5189 0.1467 H 1 UNL1 0.1734 51 H -0.8448 1.8633 2.6083 H 1 UNL1 0.1693 52 H 0.2719 3.2992 -1.2989 H 1 UNL1 0.1685 53 H -2.1395 -4.5914 0.9053 H 1 UNL1 0.3281 54 H 3.5651 2.6611 -2.4488 H 1 UNL1 0.3517 55 H -0.0505 -5.9068 1.1470 H 1 UNL1 0.3007 56 H 1.4094 -5.0360 1.2028 H 1 UNL1 0.3309 57 HE1 5.4258 -3.2538 -1.2938 H 1 UNL1 0.3475 @BOND 1 36 13 1 2 54 2 1 3 49 26 1 4 37 13 1 5 13 15 1 6 13 7 1 7 2 31 1 8 41 18 1 9 52 30 1 10 57 5 1 11 5 34 1 12 15 18 ar 13 15 23 ar 14 18 19 ar 15 46 24 1 16 26 30 ar 17 26 17 ar 18 45 23 1 19 7 17 1 20 7 22 1 21 4 32 2 22 23 28 ar 23 3 31 2 24 30 20 ar 25 31 14 1 26 19 32 ar 27 19 21 ar 28 44 22 1 29 32 10 ar 30 28 21 ar 31 28 50 1 32 17 25 ar 33 21 9 ar 34 24 34 1 35 24 47 1 36 24 16 1 37 34 6 2 38 42 8 1 39 10 33 ar 40 22 43 1 41 22 35 1 42 9 33 ar 43 9 53 1 44 33 11 1 45 8 14 1 46 8 27 am 47 14 16 1 48 14 38 1 49 20 27 1 50 20 29 ar 51 16 40 1 52 16 39 1 53 35 12 3 54 27 1 2 55 25 29 ar 56 25 48 1 57 55 11 1 58 11 56 1 59 29 51 1